490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:1:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(Si[5]C[5,6a]2C)(CH3)(H)2	C(CSi[5]HH)(H)3	Si[5](C[5,6a]C[5,6a,6a]C[6a])2(CCHH)2	C(Si[5]C[5,6a]2C)(CH3)(H)2	C(CSi[5]HH)(H)3	Si[5](C[5,6a]C[5,6a,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	115.5055	0.620	2	115.5055	0.385	2	115.5055	0.385	2	115.5055	0.385	2	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:1:1:	4:4:1:1:	3:2:2:4:	Si[5]-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5,6]-3:O[5]-2:O-2:C-4:	C(Si[5]N[5,6]O[5]O)(CCHH)(H)2	C(CSi[5]HH)(CCHH)(H)2	Si[5](N[5,6]C[5,6,6a]C[6])(O[5]C[5,6a])(OC[6a])(CCHH)	C(Si[5]N[5,6]O[5]O)(CCHH)(H)2	C(CSi[5]HH)(CCHH)(H)2	Si[5](N[5,6]C[5,6,6a]C[6])(O[5]C[5,6a])(OC[6a])(CCHH){1|C<4>,1|H<1>,3|C<3>}	117.3860	0.000	1	117.3860	0.000	1	117.3860	0.000	1	117.3860	0.000	1	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:1:1:	4:4:1:1:	3:3:4:1:	Si[5]-4:C-4:H-1:H-1:	Si[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:Cl-1:	C(Si[5]C[5,6a]C[5]Cl)(CSi[5]HH)(H)2	C(Si[5]C[5,6a]C[5]Cl)(CSi[5]HH)(H)2	Si[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCHH)(Cl)	C(Si[5]C[5,6a]C[5]Cl)(CSi[5]HH)(H)2	C(Si[5]C[5,6a]C[5]Cl)(CSi[5]HH)(H)2	Si[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCHH)(Cl){1|C<4>,1|H<1>,4|C<3>}	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:1:1:	4:4:1:1:	3:3:4:4:	Si[5]-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:C-4:	C(Si[5]C[5,6a]2C[5])(CCHH)(H)2	C(CSi[5]HH)(CCHH)(H)2	Si[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]C[5]H)(CCHH)	C(Si[5]C[5,6a]2C[5])(CCHH)(H)2	C(CSi[5]HH)(CCHH)(H)2	Si[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]C[5]H)(CCHH){1|C<4>,2|H<1>,7|C<3>}	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:1:1:	4:4:1:1:	4:3:3:4:	Si[5]-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	Si[5]-4:N[5]-3:N[5]-3:C-4:	C(Si[5]Si[5]N[5]2)(CCHH)(H)2	C(CSi[5]HH)(CH3)(H)2	Si[5](Si[5]N[5]2Cl)(N[5]C[5,6a]C)2(CCHH)	C(Si[5]Si[5]N[5]2)(CCHH)(H)2	C(CSi[5]HH)(CH3)(H)2	Si[5](Si[5]N[5]2Cl)(N[5]C[5,6a]C)2(CCHH){2|C<4>,4|C<3>}	115.2970	0.000	1	115.2970	0.000	1	115.2970	0.000	1	115.2970	0.000	1	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:2:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C(Si[5]C[5,6a]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCCH)2	C(Si[5]C[5,6a]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCCH)2{1|H<1>,2|C<3>,2|C<4>}	112.2530	1.851	8	112.2530	3.427	8	112.2530	3.427	8	112.3416	2.665	20	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:2:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C(Si[5]C[5]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5]C[5,6]C)(O[5]C[5])(CCCH)2	C(Si[5]C[5]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5]C[5,6]C)(O[5]C[5])(CCCH)2{2|C<3>,2|H<1>}	112.5040	0.941	4	112.5040	0.885	4	112.5040	0.885	4	112.3416	2.665	20	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:2:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	P[5,6]-3:O[5]-2:C-4:C-4:	C(Si[5]P[5,6]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](P[5,6]P[5,6]P[6,6])(O[5]Si[5])(CCCH)2	C(Si[5]P[5,6]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](P[5,6]P[5,6]P[6,6])(O[5]Si[5])(CCCH)2{3|Si<4>,2|C<4>}	112.4288	1.610	4	112.4288	2.593	4	112.3489	3.404	8	112.3416	2.665	20	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:2:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	P[5,6]-3:O[5]-2:C-4:C-4:	C(Si[5]P[5,6]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](P[5,6]P[5,6]Si[6])(O[5]Si[5])(CCCH)2	C(Si[5]P[5,6]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](P[5,6]P[5,6]Si[6])(O[5]Si[5])(CCCH)2{2|P<3>,4|C<4>}	112.2690	2.309	4	112.2690	5.332	4	112.3489	3.404	8	112.3416	2.665	20	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5,5]-3:C-4:C-4:	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]2)2(CCCH)2	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]2)2(CCCH)2{2|Si<4>,4|C<3>}	112.1750	2.653	2	112.6492	11.581	8	112.3709	6.574	28	112.6919	5.776	56	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5,5]-3:C-4:C-4:	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]2)2(CCCH)2	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]2)2(CCCH)2{3|Si<4>,3|C<3>}	113.2970	4.512	4	112.6492	11.581	8	112.3709	6.574	28	112.6919	5.776	56	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5,5]-3:C-4:C-4:	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]2)2(CCCH)2	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]2)2(CCCH)2{4|Si<4>,2|C<3>}	111.8280	3.079	2	112.6492	11.581	8	112.3709	6.574	28	112.6919	5.776	56	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5,5]-3:C-4:C-4:	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5])(C[5,5]C[5,5]2)(CCCH)2	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5])(C[5,5]C[5,5]2)(CCCH)2{1|Si<4>,1|C<4>,4|C<3>}	112.8546	2.290	8	112.2764	6.242	16	112.3709	6.574	28	112.6919	5.776	56	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5,5]-3:C-4:C-4:	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5])(C[5,5]C[5,5]2)(CCCH)2	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5])(C[5,5]C[5,5]2)(CCCH)2{2|Si<4>,1|C<4>,3|C<3>}	111.6981	2.714	8	112.2764	6.242	16	112.3709	6.574	28	112.6919	5.776	56	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5,5]-3:C-4:C-4:	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5])2(CCCH)2	C(Si[5]C[5,5]2C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5])2(CCCH)2{2|C<4>,4|C<3>}	112.1925	0.799	4	112.1925	0.638	4	112.3709	6.574	28	112.6919	5.776	56	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5a]-3:C[5,6a]-3:C-4:C-4:	C(Si[5]C[5,5a]C[5,6a]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CCCH)2	C(Si[5]C[5,5a]C[5,6a]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,1|N<3>,4|C<3>}	113.0129	2.231	28	113.0129	4.978	28	113.0129	4.978	28	112.6919	5.776	56	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:4:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-4:C-4:C-4:	C(Si[5]C[5]N[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](N[5]C[6a]Ge[5])(C[5]P[5]HH)(CCCH)2	C(Si[5]C[5]N[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](N[5]C[6a]Ge[5])(C[5]P[5]HH)(CCCH)2{1|Br<1>,4|C<3>}	113.9771	2.222	8	113.9262	4.287	16	113.9262	4.287	16	113.9262	4.287	16	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	3:4:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C[5]-4:C-4:C-4:	C(Si[5]C[5]N[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](N[5]C[6a]Ge[5])(C[5]P[5]HH)(CCCH)2	C(Si[5]C[5]N[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](N[5]C[6a]Ge[5])(C[5]P[5]HH)(CCCH)2{1|Cl<1>,4|C<3>}	113.8752	2.059	8	113.9262	4.287	16	113.9262	4.287	16	113.9262	4.287	16	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	4:2:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C(Si[5]C[5,5]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5]Ni)(O[5]Si[5])(CCCH)2	C(Si[5]C[5,5]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5,5]C[5,5]C[5]Ni)(O[5]Si[5])(CCCH)2{1|H<1>,4|C<4>}	112.9479	1.509	8	112.9479	2.276	8	112.9479	2.276	8	112.8005	1.774	28	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:1:	4:1:1:1:	4:2:4:4:	Si[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C(Si[5]C[5]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CCCH)2	C(Si[5]C[5]O[5]C)(CH3)2(H)	C(CSi[5]CH)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CCCH)2{1|C<4>,3|H<1>}	112.7416	1.292	20	112.7416	1.670	20	112.7416	1.670	20	112.8005	1.774	28	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	3:2:4:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	C(Si[5]N[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](N[5]C[6a]C[5])(O[5]C[5])(CC3)2	C(Si[5]N[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](N[5]C[6a]C[5])(O[5]C[5])(CC3)2{2|H<1>,4|C<3>}	110.8927	3.942	6	110.8927	15.535	6	110.8927	15.535	6	110.8927	15.535	6	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	3:3:3:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-4:	C(Si[5]C[5,6a]2C[6a])(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CC3)	C(Si[5]C[5,6a]2C[6a])(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CC3){4|H<1>,6|C<3>}	110.0102	1.499	6	110.0102	2.247	6	110.2736	3.211	18	110.1612	2.526	24	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	3:3:3:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-4:	C(Si[5]C[5,6a]2C[6a])(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC3)	C(Si[5]C[5,6a]2C[6a])(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC3){3|H<1>,7|C<3>}	110.4053	1.971	12	110.4053	3.885	12	110.2736	3.211	18	110.1612	2.526	24	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	3:3:3:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C(Si[5]C[5,6a]C[6a]C[5])(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]H)(CC3)	C(Si[5]C[5,6a]C[6a]C[5])(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]H)(CC3){1|O<2>,3|H<1>,4|C<3>}	109.8242	0.722	6	109.8242	0.521	6	109.8242	0.521	6	110.1612	2.526	24	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	3:3:4:2:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-2:	C(Si[5]C[5,6a]2C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])2(CC3)(CC)	C(Si[5]C[5,6a]2C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])2(CC3)(CC){1|H<1>,1|N<3>,4|C<3>}	109.7970	2.951	3	109.7970	8.706	3	109.7970	8.706	3	109.7970	8.706	3	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	3:3:4:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,6]-3:N[5,5]-3:C-4:C-4:	C(Si[5]N[5,5]N[5,6]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](N[5,6]C[5,6]C[6])(N[5,5]C[5,5]2)(CC3)2	C(Si[5]N[5,5]N[5,6]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](N[5,6]C[5,6]C[6])(N[5,5]C[5,5]2)(CC3)2{2|C<3>,2|H<1>,3|C<4>}	110.4872	2.868	6	110.4872	8.225	6	110.4872	8.225	6	110.4872	8.225	6	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	3:4:4:2:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C(Si[5]C[5,6a]C[5]O)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC3)(OC)	C(Si[5]C[5,6a]C[5]O)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC3)(OC){2|C<3>,3|H<1>}	109.4668	0.750	6	109.4668	0.562	6	109.4668	0.562	6	109.4668	0.562	6	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	4:2:4:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5,6]CH)(O[5]C[5,6])(CC3)2	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5,6]CH)(O[5]C[5,6])(CC3)2{1|C<3>,1|C<4>,1|H<1>}	110.4387	2.455	12	110.4387	6.029	12	110.5263	4.337	30	110.5263	4.337	30	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	4:2:4:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CC3)2	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CC3)2{1|C<3>,1|C<4>,2|H<1>}	110.4005	1.944	6	110.5847	3.488	18	110.5263	4.337	30	110.5263	4.337	30	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	4:2:4:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CC3)2	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CC3)2{1|C<3>,1|H<1>,2|C<4>}	110.7960	2.023	6	110.5847	3.488	18	110.5263	4.337	30	110.5263	4.337	30	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	4:2:4:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CC3)2	C(Si[5]C[5]O[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](C[5]C[5]CH)(O[5]C[5])(CC3)2{1|C<4>,1|O<2>,2|H<1>}	110.5577	1.973	6	110.5847	3.488	18	110.5263	4.337	30	110.5263	4.337	30	111.8681	5.946	212	111.8681	5.946	212
490	490	562	0:SP3_SP3_SP3	C	C	Si[5]	4:4:4:4:	4:1:1:1:	4:4:4:4:	Si[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Si[3,5]-4:Si[5]-4:C-4:C-4:	C(Si[5]Si[3,5]Si[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](Si[3,5]Si[3,6]2Si[5])(Si[5]Si[5]CC)(CC3)2	C(Si[5]Si[3,5]Si[5]C)(CH3)3	C(CSi[5]CC)(H)3	Si[5](Si[3,5]Si[3,6]2Si[5])(Si[5]Si[5]CC)(CC3)2{2|Si<4>,4|C<4>}	110.4815	1.930	11	110.4815	3.724	11	110.4815	3.724	11	110.4815	3.724	11	111.8681	5.946	212	111.8681	5.946	212
490	490	606	0:SP3_SP3_SP3	C	C	Ge[5]	4:4:1:1:	4:1:1:1:	3:3:4:4:	Ge[5]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5a]-3:C[5,5a]-3:Ge[5]-4:C-4:	C(Ge[5]C[5,5a]2Ge[5])(CH3)(H)2	C(CGe[5]HH)(H)3	Ge[5](C[5,5a]C[5,5a]C[5a])2(Ge[5]C[5,5a]2C)(CCHH)	C(Ge[5]C[5,5a]2Ge[5])(CH3)(H)2	C(CGe[5]HH)(H)3	Ge[5](C[5,5a]C[5,5a]C[5a])2(Ge[5]C[5,5a]2C)(CCHH){2|H<1>,2|S<2>,6|C<3>}	113.9275	0.790	2	113.9275	0.624	2	113.9275	0.624	2	113.9275	0.624	2	113.0438	1.441	4	113.0438	1.441	4
490	490	606	0:SP3_SP3_SP3	C	C	Ge[5]	4:4:4:1:	4:1:1:1:	3:3:4:2:	Ge[5]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:Se-2:	C(Ge[5]N[5]2Se)(CH3)2(H)	C(CGe[5]CH)(H)3	Ge[5](N[5]C[5]C)2(CCCH)(SeZn)	C(Ge[5]N[5]2Se)(CH3)2(H)	C(CGe[5]CH)(H)3	Ge[5](N[5]C[5]C)2(CCCH)(SeZn){2|C<3>}	112.1600	0.758	2	112.1600	0.575	2	112.1600	0.575	2	112.1600	0.575	2	113.0438	1.441	4	113.0438	1.441	4
490	490	610	0:SP3_SP3_SP3	C	C	B	3:4:4:1:	3:4:1:1:	3:3:4:1:	C[6a]-3:B-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(BC[6a]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(H)2	B(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(BC[6a]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(H)2	B(C[6a]C[6a]2)2(CC[6a]CH)(H)	111.5700	0.000	1	111.5700	0.000	1	111.5700	0.000	1	111.5700	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	3:4:4:1:	3:4:1:1:	3:3:4:2:	B[5]-3:B-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(B[5]O[5]2)(BC[6a]2C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CB[5]BH)(H)2	B(C[6a]C[6a]2)2(CB[5]CH)(CN)	C(B[5]O[5]2)(BC[6a]2C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CB[5]BH)(H)2	B(C[6a]C[6a]2)2(CB[5]CH)(CN)	112.7700	0.000	1	112.7700	0.000	1	112.7700	0.000	1	112.7700	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	3:4:4:1:	3:4:2:1:	4:4:1:1:	C[6a]-3:C-4:B-4:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5]-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(BN[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	B(N[5]C[5]2C)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HO)(BN[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	B(N[5]C[5]2C)(CC[6a]CH)(H)2	113.9760	0.000	1	113.9760	0.000	1	113.9760	0.000	1	113.9760	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[6a]-3:N[5]-4:C-4:B-4:	C-4:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C(C[6a]C[6a]2)(N[5]C[5]2H)(CCHH)(BF3)	C(CC[6a]N[5]B)(CH3)(H)2	B(CC[6a]N[5]C)(F)3	C(C[6a]C[6a]2)(N[5]C[5]2H)(CCHH)(BF3)	C(CC[6a]N[5]B)(CH3)(H)2	B(CC[6a]N[5]C)(F)3	112.2870	0.000	1	112.2870	0.000	1	112.2870	0.000	1	112.2870	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:3:4:1:	4:1:1:1:	3:3:3:4:	B-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CC[6a]N)(CH3)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)3(CCCH)	C(BC[6a]3)(CC[6a]N)(CH3)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)3(CCCH)	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:3:4:1:	4:1:1:1:	3:3:4:1:	B-4:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(BC[6a]2H)(CN[6]H)(CH3)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)2(CCCH)(H)	C(BC[6a]2H)(CN[6]H)(CH3)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)2(CCCH)(H)	107.3070	0.000	1	107.3070	0.000	1	107.3070	0.000	1	107.3070	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	2:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CHHS)(H)2	C(SC[6a])(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	C(BC[6a]2C)(CHHS)(H)2	C(SC[6a])(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	114.1590	0.000	1	114.1590	0.000	1	114.1590	0.000	1	114.1590	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	B[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CB[5]HH)(H)2	C(B[5]O[5]2)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CB[5]HH)(H)2	C(B[5]O[5]2)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	115.4390	0.000	1	115.4390	0.000	1	115.4390	0.000	1	115.4490	0.790	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:C-4:	C(BC[6a]2N[6])(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	C(BC[6a]2N[6])(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	114.5650	0.000	1	114.5650	0.000	1	114.5650	0.000	1	115.4490	0.790	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	Si-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CSiHH)(H)2	C(SiSi[4]2)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CSiHH)(H)2	C(SiSi[4]2)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	116.3430	0.000	1	116.3430	0.000	1	116.3430	0.000	1	115.4490	0.790	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(BC[6a]2H)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	C(BC[6a]2H)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	112.2510	0.000	1	112.2510	0.000	1	110.3945	6.893	2	110.3945	6.893	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CO)	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CO)	108.5380	0.000	1	108.5380	0.000	1	110.3945	6.893	2	110.3945	6.893	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:4:3:	B-4:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C(BC[6a]2C)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CCC)	C(BC[6a]2C)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CCC)	116.6140	0.000	1	116.6140	0.000	1	116.6140	0.000	1	115.6110	2.012	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:4:3:	B-4:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	C[6a]-3:N[6]-3:C-4:C-3:	C(BC[6a]N[6]C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)(CCH)	C(BC[6a]N[6]C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)(CCH)	114.6080	0.000	1	114.6080	0.000	1	114.6080	0.000	1	115.6110	2.012	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CHHS)	C(BC[6a]2C)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CHHS)	113.3820	0.000	1	113.3820	0.000	1	113.3820	0.000	1	115.5690	7.443	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	C[6a]-3:N[6]-3:C-4:C-4:	C(BC[6a]N[6]C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)2	C(BC[6a]N[6]C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)2	116.6625	2.777	2	116.6625	7.711	2	116.6625	7.711	2	115.5690	7.443	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:1:1:	3:3:5:4:	B-4:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-5:C-4:	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CZrH3)(CCHH)	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CZrH3)(CCHH)	115.5460	0.000	1	115.5460	0.000	1	115.5460	0.000	1	115.5460	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	N-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CCHN)(H)2	C(NC[6a]C)(CBHH)(CCHH)(H)	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CCHN)(H)2	C(NC[6a]C)(CBHH)(CCHH)(H)	B(C[6a]C[6a]2)3(CCHH)	116.9245	1.285	2	116.9245	1.651	2	116.9245	1.651	2	116.1047	2.842	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	P-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N[6]-3:C-4:	C(BC[6a]2N[6])(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	C(BC[6a]2N[6])(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	114.4650	0.000	1	114.4650	0.000	1	114.4650	0.000	1	116.1047	2.842	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5]-3:C[6a]-3:C-4:H-1:	C(BC[6a]C[5]H)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CBHH)(CH3)(H)	B(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(BC[6a]C[5]H)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CBHH)(CH3)(H)	B(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	114.3210	0.000	1	114.3210	0.000	1	114.3210	0.000	1	113.0027	1.738	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	P-3:C-4:C-4:H-1:	C[6a]-3:N[6]-3:C-4:H-1:	C(BC[6a]N[6]H)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)(H)	C(BC[6a]N[6]H)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)(H)	111.6840	0.000	1	111.6840	0.000	1	111.6840	0.000	1	113.0027	1.738	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:1:	C-4:B-4:H-1:H-1:	C[6a]-3:N[6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(CC[6a]N[6]H)(BC[6a]2H)(H)2	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	B(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]N[6]H)(BC[6a]2H)(H)2	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	B(C[6a]C[6a]2)2(CCHH)(H)	113.0030	0.000	1	113.0030	0.000	1	113.0030	0.000	1	113.0027	1.738	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	P-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:N-2:	C(BC[6a]2N)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(CCHH)(NC)	C(BC[6a]2N)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(CCHH)(NC)	117.0320	0.000	1	117.0320	0.000	1	117.0320	0.000	1	116.9740	2.405	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	P-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C(BC[6a]2O)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(CCHH)(OC)	C(BC[6a]2O)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(CCHH)(OC)	116.1800	0.000	1	116.1800	0.000	1	117.6770	1.718	3	116.9740	2.405	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	P-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C(BC[6a]2O)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(CCHH)(OS)	C(BC[6a]2O)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)2(CCHH)(OS)	118.4255	0.274	2	118.4255	0.075	2	117.6770	1.718	3	116.9740	2.405	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:2:	C-4:B-4:H-1:H-1:	C[6a]-3:N[6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(CC[6a]N[6]H)(BC[6a]2C)(H)2	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	B(C[6a]C[6a]2)2(CCHH)(CC)	C(CC[6a]N[6]H)(BC[6a]2C)(H)2	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	B(C[6a]C[6a]2)2(CCHH)(CC)	114.8070	0.000	1	114.8070	0.000	1	114.8070	0.000	1	116.9740	2.405	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	3:4:4:1:	3:3:4:3:	B-4:C-4:H-1:H-1:	P-3:C-4:C-4:H-1:	C[6a]-3:N[6]-3:C-4:C-3:	C(BC[6a]N[6]C)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)(CCH)	C(BC[6a]N[6]C)(CCHP)(H)2	C(PC[6a]2)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)(N[6]C[6]2)(CCHH)(CCH)	116.6090	0.000	1	116.6090	0.000	1	116.6090	0.000	1	116.6090	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CH3)(H)2	C(CBHH)(H)3	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CH3)(H)2	C(CBHH)(H)3	B(C[6a]C[6a]2)3(CCHH)	115.3970	0.000	2	115.3970	0.000	2	115.3970	0.000	2	115.3970	0.000	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:N[6]-3:C-4:C-4:	C(BC[6]N[6]C)(CH3)(H)2	C(CBHH)(H)3	B(C[6]C[6]2)(N[6]C[6]2)(CCHH)2	C(BC[6]N[6]C)(CH3)(H)2	C(CBHH)(H)3	B(C[6]C[6]2)(N[6]C[6]2)(CCHH)2	113.9635	0.911	10	113.9635	0.830	10	113.9635	0.830	10	114.1946	0.836	14	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CH3)(H)2	C(CBHH)(H)3	B(C[6a]C[6a]2)2(CCHH)2	C(BC[6a]2C)(CH3)(H)2	C(CBHH)(H)3	B(C[6a]C[6a]2)2(CCHH)2	114.2545	0.446	2	114.2545	0.199	2	114.2545	0.199	2	114.1946	0.836	14	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:C-4:	C(BN[5]2C)(CH3)(H)2	C(CBHH)(H)3	B(N[5]C[5]N[5])2(CCHH)2	C(BN[5]2C)(CH3)(H)2	C(CBHH)(H)3	B(N[5]C[5]N[5])2(CCHH)2	115.2905	0.497	2	115.2905	0.247	2	115.2905	0.247	2	114.1946	0.836	14	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:4:1:1:	B-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	N[6]-3:C-4:H-1:H-1:	C(BN[6]HH)(CF3)(F)2	C(CBFF)(F)3	B(N[6]C[6]2)(CCFF)(H)2	C(BN[6]HH)(CF3)(F)2	C(CBFF)(F)3	B(N[6]C[6]2)(CCFF)(H)2	115.8470	0.000	1	115.8470	0.000	1	115.8470	0.000	1	115.8470	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:4:4:2:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-4:O-2:	C(BC[5]CO)(CH3)(H)2	C(CBHH)(H)3	B(C[5]C[5]N[5])(CCHH)2(OS)	C(BC[5]CO)(CH3)(H)2	C(CBHH)(H)3	B(C[5]C[5]N[5])(CCHH)2(OS)	113.3835	0.773	2	113.3835	0.597	2	113.3835	0.597	2	114.8725	1.625	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:4:4:2:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:C-4:O-2:	C(BN[6]CO)(CH3)(H)2	C(CBHH)(H)3	B(N[6]C[6]2)(CCHH)2(OC)	C(BN[6]CO)(CH3)(H)2	C(CBHH)(H)3	B(N[6]C[6]2)(CCHH)2(OC)	115.6170	0.541	4	115.6170	0.293	4	115.6170	0.293	4	114.8725	1.625	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:4:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-4:C-4:	C(BC[5]CC)(CH3)(H)2	C(CBHH)(H)3	B(C[5]C[5]N[5])(CCHH)3	C(BC[5]CC)(CH3)(H)2	C(CBHH)(H)3	B(C[5]C[5]N[5])(CCHH)3	116.1057	0.837	3	116.1057	0.700	3	115.3368	2.003	20	115.2352	1.778	27	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:4:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:C-4:C-4:	C(BC[5]CC)(CH3)(H)2	C(CBHH)(H)3	B(C[5]N[5]2)(CCHH)3	C(BC[5]CC)(CH3)(H)2	C(CBHH)(H)3	B(C[5]N[5]2)(CCHH)3	115.2011	1.470	17	115.2011	2.161	17	115.3368	2.003	20	115.2352	1.778	27	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:4:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:C-4:C-4:	C(BN[5]CC)(CH3)(H)2	C(CBHH)(H)3	B(N[5]C[5]2)(CCHH)3	C(BN[5]CC)(CH3)(H)2	C(CBHH)(H)3	B(N[5]C[5]2)(CCHH)3	114.6720	1.668	3	114.6720	2.782	3	114.6720	2.782	3	115.2352	1.778	27	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	3:4:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6]-3:C-4:C-4:C-4:	C(BN[6]CC)(CH3)(H)2	C(CBHH)(H)3	B(N[6]C[6]2)(CC[6]HH)(CCHH)2	C(BN[6]CC)(CH3)(H)2	C(CBHH)(H)3	B(N[6]C[6]2)(CC[6]HH)(CCHH)2	115.1495	0.684	4	115.1495	0.468	4	115.1495	0.468	4	115.2352	1.778	27	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	4:4:1:1:	B-4:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	P-4:C-4:H-1:H-1:	C(BHHP)(CF3)(F)2	C(CBFF)(F)3	B(PC[6a]3)(CCFF)(H)2	C(BHHP)(CF3)(F)2	C(CBFF)(F)3	B(PC[6a]3)(CCFF)(H)2	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	4:4:3:2:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:O-3:O-2:	C(BCOO)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)2(OMnC)(OC)	C(BCOO)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)2(OMnC)(OC)	114.3440	0.356	2	114.3440	0.127	2	114.3440	0.127	2	114.3440	0.127	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	4:4:4:1:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:H-1:	C(BCCH)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(H)	C(BCCH)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(H)	115.8564	1.700	9	115.8564	2.892	9	115.8564	2.892	9	115.8564	2.892	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	4:4:4:2:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:N-2:	C(BCCN)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(NC)	C(BCCN)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(NC)	115.4642	1.141	6	115.4642	1.303	6	115.4642	1.303	6	115.3368	1.308	15	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	4:4:4:2:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:O-2:	C(BCCO)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(OC)	C(BCCO)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(OC)	115.2519	1.206	9	115.2519	1.454	9	115.2519	1.454	9	115.3368	1.308	15	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	4:4:4:3:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:N-3:	C(BCCN)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(NNiC)	C(BCCN)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(NNiC)	115.2397	1.832	9	115.2397	3.355	9	115.2397	3.355	9	115.2397	3.355	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:1:1:1:	4:4:4:4:	B-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:N-4:	C(BCCN)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(NBHH)	C(BCCN)(CH3)(H)2	C(CBHH)(H)3	B(CCHH)3(NBHH)	116.1233	0.710	3	116.1233	0.504	3	116.1233	0.504	3	116.1233	0.504	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	2:4:1:1:	B-4:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	O-2:C-4:F-1:F-1:	C(BFFO)(CCFF)(F)2	C(CBFF)(CF3)(F)2	B(ON[6])(CCFF)(F)2	C(BFFO)(CCFF)(F)2	C(CBFF)(CF3)(F)2	B(ON[6])(CCFF)(F)2	117.3950	0.000	1	117.3950	0.000	1	117.3950	0.000	1	117.3950	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:2:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:O-2:C-4:	C(BC[6a]2O)(CHHP)(H)2	C(PC[6a]2C[5])(CBHH)(H)2	B(C[6a]C[6a]2)2(OS[5])(CCHH)	C(BC[6a]2O)(CHHP)(H)2	C(PC[6a]2C[5])(CBHH)(H)2	B(C[6a]C[6a]2)2(OS[5])(CCHH)	112.1265	3.458	2	112.1265	11.961	2	112.7863	7.287	3	114.1255	6.612	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:2:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:O-2:C-4:	C(BC[6a]2O)(CHHP)(H)2	C(PC[6a]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(OC[6])(CCHH)	C(BC[6a]2O)(CHHP)(H)2	C(PC[6a]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(OC[6])(CCHH)	114.1060	0.000	1	114.1060	0.000	1	112.7863	7.287	3	114.1255	6.612	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:2:4:	B-4:C-4:H-1:H-1:	P[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:O-2:C-4:	C(BC[6a]2O)(CP[5]HH)(H)2	C(P[5]C[6a]B[5]C[5])(CBHH)(H)2	B(C[6a]C[6a]2)2(OC[5])(CCHH)	C(BC[6a]2O)(CP[5]HH)(H)2	C(P[5]C[6a]B[5]C[5])(CBHH)(H)2	B(C[6a]C[6a]2)2(OC[5])(CCHH)	114.9290	2.403	5	114.9290	5.775	5	114.9290	5.775	5	114.1255	6.612	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]2N[5])(CCHH)(H)2	C(CC[5]HH)(CBHH)(H)2	B(N[5]C[5,6a]C[5])(C[6a]C[6a]2)2(CCHH)	C(BC[6a]2N[5])(CCHH)(H)2	C(CC[5]HH)(CBHH)(H)2	B(N[5]C[5,6a]C[5])(C[6a]C[6a]2)2(CCHH)	118.9090	0.000	1	118.9090	0.000	1	118.9090	0.000	1	115.9747	9.783	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:N[5]-3:C-4:	C(BN[5]3)(CCHH)(H)2	C(CBHH)(CCHH)(H)2	B(N[5]C[5]N[5])3(CCHH)	C(BN[5]3)(CCHH)(H)2	C(CBHH)(CCHH)(H)2	B(N[5]C[5]N[5])3(CCHH)	119.4785	0.301	2	119.4785	0.090	2	119.4785	0.090	2	115.9747	9.783	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CHHN)(H)2	C(CBHH)(NC3)(H)2	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CHHN)(H)2	C(CBHH)(NC3)(H)2	B(C[6a]C[6a]2)3(CCHH)	113.7065	0.954	2	113.7065	0.910	2	113.7065	0.910	2	115.9747	9.783	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:C-4:	C(BC[6a]2N[6])(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CBHH)(H)2	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	C(BC[6a]2N[6])(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CBHH)(H)2	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	115.9747	9.783	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:C-4:	C(BC[6a]2N[6])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CBHH)(H)2	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	C(BC[6a]2N[6])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CBHH)(H)2	B(C[6a]C[6a]2)2(N[6]C[6]2)(CCHH)	112.3960	0.000	1	112.3960	0.000	1	112.3960	0.000	1	115.9747	9.783	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	112.4540	0.000	1	112.4540	0.000	1	115.5845	19.600	2	115.9747	9.783	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CHHP)(H)2	C(PC[6a]CC)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CHHP)(H)2	C(PC[6a]CC)(CBHH)(H)2	B(C[6a]C[6a]2)3(CCHH)	118.7150	0.000	1	118.7150	0.000	1	115.5845	19.600	2	115.9747	9.783	9	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(BC[6a]2H)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	C(BC[6a]2H)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	118.1710	0.000	1	118.1710	0.000	1	118.1710	0.000	1	112.9102	17.506	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(BC[6a]2H)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	C(BC[6a]2H)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	107.1420	0.000	1	107.1420	0.000	1	110.7500	13.430	3	112.9102	17.506	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(BC[6a]2H)(CHHP)(H)2	C(PC[6a]2H)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	C(BC[6a]2H)(CHHP)(H)2	C(PC[6a]2H)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	110.6390	0.000	1	110.6390	0.000	1	110.7500	13.430	3	112.9102	17.506	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(BC[6a]2H)(CHHP)(H)2	C(PC[6a]CH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	C(BC[6a]2H)(CHHP)(H)2	C(PC[6a]CH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(H)	114.4690	0.000	1	114.4690	0.000	1	110.7500	13.430	3	112.9102	17.506	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:1:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:I-1:	C(BC[6a]2I)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(I)	C(BC[6a]2I)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(I)	114.1300	0.000	1	114.1300	0.000	1	114.1300	0.000	1	112.9102	17.506	5	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CC)	C(BC[6a]2C)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CC)	116.3790	0.000	1	116.3790	0.000	1	116.3790	0.000	1	115.4101	16.179	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C(BC[6a]2O)(CCHH)(H)2	C(CBHH)(CCHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OP)	C(BC[6a]2O)(CCHH)(H)2	C(CBHH)(CCHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OP)	123.8590	0.000	1	123.8590	0.000	1	119.8065	32.846	2	115.4101	16.179	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C(BC[6a]2O)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OH)	C(BC[6a]2O)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OH)	115.7540	0.000	1	115.7540	0.000	1	119.8065	32.846	2	115.4101	16.179	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	C(BC[6a]2C)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	115.0957	0.728	3	115.0957	0.531	3	115.0957	0.531	3	115.4101	16.179	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]CH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]CH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CN)	110.4640	0.000	1	110.4640	0.000	1	110.4640	0.000	1	115.4101	16.179	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:2:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C(BC[6a]2O)(CHHP)(H)2	C(PC[6a]2H)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OC)	C(BC[6a]2O)(CHHP)(H)2	C(PC[6a]2H)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OC)	111.5380	0.000	1	111.5380	0.000	1	111.5380	0.000	1	115.4101	16.179	8	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:3:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-3:	C(BC[6a]2O)(CCHH)(H)2	C(CC[6a]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OLiC)	C(BC[6a]2O)(CCHH)(H)2	C(CC[6a]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(OLiC)	112.6340	0.000	1	112.6340	0.000	1	112.6340	0.000	1	112.6340	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CCHH)(H)2	C(CBHH)(CHHN)(H)2	B(C[6a]C[6a]2)2(CCCH)(CCHH)	C(BC[6a]2C)(CCHH)(H)2	C(CBHH)(CHHN)(H)2	B(C[6a]C[6a]2)2(CCCH)(CCHH)	113.9950	0.000	1	113.9950	0.000	1	113.9950	0.000	1	111.2550	2.367	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CHHP)(H)2	C(PC[5,6]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)2	C(BC[6a]2C)(CHHP)(H)2	C(PC[5,6]C[6a]2)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)2	111.0410	0.000	1	111.0410	0.000	1	110.7070	0.707	5	111.2550	2.367	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CH3)	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CH3)	111.6290	0.000	1	111.6290	0.000	1	110.7070	0.707	5	111.2550	2.367	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)2	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2C)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)2	110.5990	0.000	1	110.5990	0.000	1	110.7070	0.707	5	111.2550	2.367	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	3:3:4:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2Zr)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CH3)	C(BC[6a]2C)(CHHP)(H)2	C(PC[6a]2Zr)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)(CH3)	110.1330	1.093	2	110.1330	1.195	2	110.7070	0.707	5	111.2550	2.367	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	4:2:2:2:	C-4:B-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:O-2:O-2:O-2:	C(CCHH)(BO3)(H)2	C(CBHH)(CCHH)(H)2	B(CCHH)(ON)3	C(CCHH)(BO3)(H)2	C(CBHH)(CCHH)(H)2	B(CCHH)(ON)3	114.0415	0.949	29	114.0415	0.900	29	114.0415	0.900	29	114.0415	0.900	29	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:1:1:	4:4:4:4:	B-4:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C(BC[6]2C)(CHHP)(H)2	C(PC[6a]2Ni)(CBHH)(H)2	B(C[6]C[6]2H)2(CCHH)(CH3)	C(BC[6]2C)(CHHP)(H)2	C(PC[6a]2Ni)(CBHH)(H)2	B(C[6]C[6]2H)2(CCHH)(CH3)	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:4:1:	3:3:3:4:	B-4:C-4:H-1:H-1:	C-4:C-4:P-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CCHP)(H)2	C(CBHH)(CH3)(PC3)(H)	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CCHP)(H)2	C(CBHH)(CH3)(PC3)(H)	B(C[6a]C[6a]2)3(CCHH)	121.4220	0.000	1	121.4220	0.000	1	121.4220	0.000	1	121.4220	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:4:1:	3:4:4:1:	B-4:C-4:H-1:H-1:	P-4:C-4:C-4:H-1:	C[6a]-3:P-4:C-4:H-1:	C(BC[6a]HP)(CCHP)(H)2	C(PC[6a]2B)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)(PC[6a]2C)(CCHH)(H)	C(BC[6a]HP)(CCHP)(H)2	C(PC[6a]2B)(CBHH)(CH3)(H)	B(C[6a]C[6a]2)(PC[6a]2C)(CCHH)(H)	110.7850	0.000	1	110.7850	0.000	1	110.7850	0.000	1	110.7850	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:4:4:	3:3:3:4:	B-4:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(BC[6a]3)(CC3)(H)2	C(CBHH)(CH3)3	B(C[6a]C[6a]2)3(CCHH)	C(BC[6a]3)(CC3)(H)2	C(CBHH)(CH3)3	B(C[6a]C[6a]2)3(CCHH)	125.0060	0.000	2	125.0060	0.000	2	125.0060	0.000	2	125.0060	0.000	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:1:1:	4:4:4:4:	3:4:1:1:	B-4:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5]-3:C-4:H-1:H-1:	C(BC[5]HH)(CC3)(H)2	C(CBHH)(CH3)3	B(C[5]C[5]N[5])(CCHH)(H)2	C(BC[5]HH)(CC3)(H)2	C(CBHH)(CH3)3	B(C[5]C[5]N[5])(CCHH)(H)2	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:3:1:	3:4:1:1:	3:4:1:1:	C-4:B-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	B(C[5]N[5]2)(CCCH)(H)2	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	B(C[5]N[5]2)(CCCH)(H)2	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	108.0263	5.250	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:3:1:	3:4:1:1:	3:4:1:1:	C-4:B-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C(C[6a]C[6a]2)(CBCH)(H)2	B(C[5]N[5]2)(CCCH)(H)2	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C(C[6a]C[6a]2)(CBCH)(H)2	B(C[5]N[5]2)(CCCH)(H)2	107.5665	3.038	2	107.5665	9.232	2	107.5665	9.232	2	108.0263	5.250	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:3:1:	4:1:1:1:	3:3:4:4:	B-4:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C(BC[6a]2C)(CH3)(CHN)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)2(CCCH)(CCHH)	C(BC[6a]2C)(CH3)(CHN)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)2(CCCH)(CCHH)	114.8730	0.000	1	114.8730	0.000	1	114.8730	0.000	1	114.8730	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:3:1:	4:3:1:1:	3:4:1:1:	B-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:Cl-1:H-1:	C(BC[5]ClH)(CCHH)(COO)(H)	C(CBCH)(COO)(H)2	B(C[5]N[5]2)(CCCH)(Cl)(H)	C(BC[5]ClH)(CCHH)(COO)(H)	C(CBCH)(COO)(H)2	B(C[5]N[5]2)(CCCH)(Cl)(H)	117.1750	0.791	2	117.1750	0.625	2	117.1750	0.625	2	117.1750	0.625	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:3:1:	4:4:1:1:	3:4:1:1:	B-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:F-1:F-1:	C(BC[5]FF)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	B(C[5]N[5]2)(CCCH)(F)2	C(BC[5]FF)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	B(C[5]N[5]2)(CCCH)(F)2	113.9850	0.000	1	113.9850	0.000	1	113.9850	0.000	1	112.5200	6.856	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:3:1:	4:4:1:1:	3:4:1:1:	B-4:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C(BC[5]HH)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	B(C[5]N[5]2)(CCCH)(H)2	C(BC[5]HH)(CCHH)(COO)(H)	C(CBCH)(CH3)(H)2	B(C[5]N[5]2)(CCCH)(H)2	111.7875	3.239	2	111.7875	10.493	2	111.7875	10.493	2	112.5200	6.856	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:1:	3:4:1:1:	3:3:4:1:	B-4:P-4:C-4:H-1:	B-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C(BC[6a]2H)(PC[6a]2H)(CBHH)(H)	C(BC[6a]2)(CBHP)(H)2	B(C[6a]C[6a]2)2(CCHP)(H)	C(BC[6a]2H)(PC[6a]2H)(CBHH)(H)	C(BC[6a]2)(CBHP)(H)2	B(C[6a]C[6a]2)2(CCHP)(H)	103.1390	0.000	1	103.1390	0.000	1	103.1390	0.000	1	103.1390	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:1:	4:1:1:1:	3:3:4:2:	B-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CN[6]HH)(CH3)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)2(CCCH)(CC)	C(BC[6a]2C)(CN[6]HH)(CH3)(H)	C(CBCH)(H)3	B(C[6a]C[6a]2)2(CCCH)(CC)	109.9630	0.000	1	109.9630	0.000	1	109.9630	0.000	1	110.2890	0.213	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:1:	4:1:1:1:	3:3:4:2:	B-4:P-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C(BC[6a]2O)(PC[6a]2C)(CH3)(H)	C(CBHP)(H)3	B(C[6a]C[6a]2)2(CCHP)(OS)	C(BC[6a]2O)(PC[6a]2C)(CH3)(H)	C(CBHP)(H)3	B(C[6a]C[6a]2)2(CCHP)(OS)	110.6150	0.000	1	110.6150	0.000	1	110.6150	0.000	1	110.2890	0.213	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:1:	4:4:1:1:	3:3:4:2:	B-4:C-4:C-4:H-1:	N[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C(BC[6a]2C)(CN[6]HH)(CH3)(H)	C(N[6]C[6]2H)(CBCH)(H)2	B(C[6a]C[6a]2)2(CCCH)(CC)	C(BC[6a]2C)(CN[6]HH)(CH3)(H)	C(N[6]C[6]2H)(CBCH)(H)2	B(C[6a]C[6a]2)2(CCCH)(CC)	108.6390	0.000	1	108.6390	0.000	1	108.6390	0.000	1	108.6390	0.000	1	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:3:	4:1:1:1:	4:1:1:1:	B-4:C-4:C-4:P-3:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:H-1:	C(BH3)(CH3)2(PCC)	C(CBCP)(H)3	B(CCCP)(H)3	C(BH3)(CH3)2(PCC)	C(CBCP)(H)3	B(CCCP)(H)3	108.2110	0.140	2	108.2110	0.020	2	108.2110	0.020	2	108.2110	0.020	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:4:	4:1:1:1:	3:3:3:4:	B-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:C[6]-3:O-3:C-4:	C(BC[6]N[5]O)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])(C[6]C[6]2)(OFeH)(CC3)	C(BC[6]N[5]O)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])(C[6]C[6]2)(OFeH)(CC3)	111.2297	1.290	3	111.2297	1.664	3	111.2297	1.664	3	111.7567	1.228	12	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:4:	4:1:1:1:	3:3:3:4:	B-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:N[5]-3:C-4:	C(BN[5]3)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])3(CC3)	C(BN[5]3)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])3(CC3)	111.9323	1.065	9	111.9323	1.134	9	111.9323	1.134	9	111.7567	1.228	12	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:4:	4:1:1:1:	3:3:4:4:	B-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:C[6]-4:C-4:	C(BC[6]N[5]2)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])2(C[6]C[6]2Fe)(CC3)	C(BC[6]N[5]2)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])2(C[6]C[6]2Fe)(CC3)	111.6783	4.014	3	111.6783	16.109	3	111.6783	16.109	3	111.4768	11.339	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:4:	4:1:1:1:	3:3:4:4:	B-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5]-3:N[5]-3:O-4:C-4:	C(BN[5]2O)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])2(OLi2H)(CC3)	C(BN[5]2O)(CH3)3	C(CBCC)(H)3	B(N[5]C[5]N[5])2(OLi2H)(CC3)	111.2753	3.481	3	111.2753	12.116	3	111.2753	12.116	3	111.4768	11.339	6	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:4:	4:1:1:1:	3:4:4:1:	B-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B-3:C-4:P-4:Cl-1:	C(BClBP)(CH3)3	C(CBCC)(H)3	B(BClC)(CC3)(PC3)(Cl)	C(BClBP)(CH3)3	C(CBCC)(H)3	B(BClC)(CC3)(PC3)(Cl)	111.5030	3.866	3	111.5030	14.942	3	111.5030	14.942	3	111.5030	14.942	3	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:4:	4:1:1:1:	4:1:1:1:	P-4:B-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C-4:H-1:H-1:H-1:	C(PC[6a]3)(BH3)(CH3)2	C(CBCP)(H)3	B(CCCP)(H)3	C(PC[6a]3)(BH3)(CH3)2	C(CBCP)(H)3	B(CCCP)(H)3	109.5915	0.158	2	109.5915	0.025	2	109.5915	0.025	2	109.5915	0.025	2	114.1700	8.589	234	114.1700	8.589	234
490	490	610	0:SP3_SP3_SP3	C	C	B	4:4:4:4:	4:1:1:1:	4:3:4:1:	B-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:N[6]-3:C-4:H-1:	C(BC[5]N[6]H)(CH3)3	C(CBCC)(H)3	B(C[5]C[5]2Mn)(N[6]C[6]2)(CC3)(H)	C(BC[5]N[6]H)(CH3)3	C(CBCC)(H)3	B(C[5]C[5]2Mn)(N[6]C[6]2)(CC3)(H)	110.7273	2.929	3	110.7273	8.579	3	110.7273	8.579	3	110.7273	8.579	3	114.1700	8.589	234	114.1700	8.589	234
490	490	618	0:SP3_SP2_SP3	C	C	B[6,6]	3:4:1:1:	3:4:1:1:	4:4:4:	B[6,6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C(B[6,6]C[6,6]2)(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CB[6,6]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH)	C(B[6,6]C[6,6]2)(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CB[6,6]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	118.7470	0.000	1	118.7470	0.000	1	118.7470	0.000	1	117.1073	3.687	3	118.1129	4.159	14	117.5271	9.009	15
490	490	618	0:SP3_SP2_SP3	C	C	B[6,6]	3:4:1:1:	3:4:1:1:	4:4:4:	B[6,6]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C(B[6,6]C[6,6]2)(CN[5]HH)(H)2	C(N[5]C[5]N[5])(CB[6,6]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH)	C(B[6,6]C[6,6]2)(CN[5]HH)(H)2	C(N[5]C[5]N[5])(CB[6,6]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	116.2875	1.828	2	116.2875	3.341	2	116.2875	3.341	2	117.1073	3.687	3	118.1129	4.159	14	117.5271	9.009	15
490	490	618	0:SP3_SP2_SP3	C	C	B[6,6]	3:4:1:1:	4:4:1:1:	4:4:4:	B[6,6]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C(B[6,6]C[6,6]2)(CCHH)(H)2	C(CB[6,6]HH)(CN[5]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH)	C(B[6,6]C[6,6]2)(CCHH)(H)2	C(CB[6,6]HH)(CN[5]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	119.7928	1.489	5	119.7928	2.217	5	119.7928	2.217	5	118.3872	4.283	11	118.1129	4.159	14	117.5271	9.009	15
490	490	618	0:SP3_SP2_SP3	C	C	B[6,6]	3:4:1:1:	4:4:1:1:	4:4:4:	B[6,6]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C(B[6,6]C[6,6]2)(CHHP)(H)2	C(CB[6,6]HH)(PC[6a]2Re)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH)	C(B[6,6]C[6,6]2)(CHHP)(H)2	C(CB[6,6]HH)(PC[6a]2Re)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	117.3103	0.233	3	117.3103	0.054	3	117.2158	3.170	6	118.3872	4.283	11	118.1129	4.159	14	117.5271	9.009	15
490	490	618	0:SP3_SP2_SP3	C	C	B[6,6]	3:4:1:1:	4:4:1:1:	4:4:4:	B[6,6]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C(B[6,6]C[6,6]2)(CHHP)(H)2	C(CB[6,6]HH)(PC[6a]2Rh)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH)	C(B[6,6]C[6,6]2)(CHHP)(H)2	C(CB[6,6]HH)(PC[6a]2Rh)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	118.7310	0.378	2	118.7310	0.143	2	117.2158	3.170	6	118.3872	4.283	11	118.1129	4.159	14	117.5271	9.009	15
490	490	618	0:SP3_SP2_SP3	C	C	B[6,6]	3:4:1:1:	4:4:1:1:	4:4:4:	B[6,6]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C(B[6,6]C[6,6]2)(CHHP)(H)2	C(CB[6,6]HH)(PC[6a]2Ru)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH)	C(B[6,6]C[6,6]2)(CHHP)(H)2	C(CB[6,6]HH)(PC[6a]2Ru)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	113.9020	0.000	1	113.9020	0.000	1	117.2158	3.170	6	118.3872	4.283	11	118.1129	4.159	14	117.5271	9.009	15
490	490	618	0:SP3_SP2_SP3	C	C	B[6]	3:4:1:1:	4:1:1:1:	3:3:4:	B[6]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C(B[6]C[6,6a]2)(CH3)(H)2	C(CB[6]HH)(H)3	B[6](C[6,6a]C[6,6a]C[6a])2(CCHH)	C(B[6]C[6,6a]2)(CH3)(H)2	C(CB[6]HH)(H)3	B[6](C[6,6a]C[6,6a]C[6a])2(CCHH){1|B<3>,2|H<1>,4|C<3>}	109.3260	0.000	1	109.3260	0.000	1	109.3260	0.000	1	109.3260	0.000	1	109.3260	0.000	1	117.5271	9.009	15
490	490	623	0:SP3_SP3_SP3	C	C	N[4a,6a]	4:4:1:1:	4:1:1:1:	5:4:4:4:	N[4a,6a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	B[3,3,4a,6a]-5:B[3,4a,6a]-4:C-4:C-4:	C(N[4a,6a]B[3,3,4a,6a]B[3,4a,6a]C)(CH3)(H)2	C(CN[4a,6a]HH)(H)3	N[4a,6a](B[3,3,4a,6a]B[4x3,4a,5]B[4x3,5,6a]H[3]H)(B[3,4a,6a]B[4x3,4a,5]B[4x3,5,6a]H)(CCHH)2	C(N[4a,6a]B[3,3,4a,6a]B[3,4a,6a]C)(CH3)(H)2	C(CN[4a,6a]HH)(H)3	N[4a,6a](B[3,3,4a,6a]B[4x3,4a,5]B[4x3,5,6a]H[3]H)(B[3,4a,6a]B[4x3,4a,5]B[4x3,5,6a]H)(CCHH)2{1|B<5>,3|B<6>,3|H<1>}	114.3965	0.878	2	114.3965	0.770	2	114.3965	0.770	2	114.3965	0.770	2	114.4158	0.267	4	114.4158	0.267	4
490	490	623	0:SP3_SP3_SP3	C	C	N[4a,6a]	4:4:1:1:	4:1:1:1:	5:5:4:4:	N[4a,6a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	B[3,3,4a,6a]-5:B[3,4a,6a]-5:C-4:C-4:	C(N[4a,6a]B[3,3,4a,6a]B[3,4a,6a]C)(CH3)(H)2	C(CN[4a,6a]HH)(H)3	N[4a,6a](B[3,3,4a,6a]B[4x3,4a,5]B[4x3,5,6a]H[3]H)(B[3,4a,6a]B[3x3,5,6a]B[4x3,4a,5]RhH)(CCHH)2	C(N[4a,6a]B[3,3,4a,6a]B[3,4a,6a]C)(CH3)(H)2	C(CN[4a,6a]HH)(H)3	N[4a,6a](B[3,3,4a,6a]B[4x3,4a,5]B[4x3,5,6a]H[3]H)(B[3,4a,6a]B[3x3,5,6a]B[4x3,4a,5]RhH)(CCHH)2{3|B<6>,3|H<1>}	114.4350	0.174	2	114.4350	0.030	2	114.4350	0.030	2	114.4350	0.030	2	114.4158	0.267	4	114.4158	0.267	4
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[5])(CF3)(H)	C(CC[6a]HN)(F)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[5])(CF3)(H)	C(CC[6a]HN)(F)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[5a])(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[5a])(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.9080	0.000	1	110.9080	0.000	1	111.1370	0.105	2	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NP[6])(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NP[6])(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3660	0.000	1	111.3660	0.000	1	111.1370	0.105	2	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:Br-1:Br-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CBr2F)(H)	C(CC[6a]HO)(Br)2(F)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CBr2F)(H)	C(CC[6a]HO)(Br)2(F)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	113.8400	0.000	1	113.8400	0.000	1	113.8400	0.000	1	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OGe[6])(CF3)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OGe[6])(CF3)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.7300	0.000	1	109.7300	0.000	1	109.7300	0.000	1	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:F-1:F-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CFFI)(H)	C(CC[6a]HO)(F)2(I)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CFFI)(H)	C(CC[6a]HO)(F)2(I)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.7150	0.000	1	111.7150	0.000	1	111.7150	0.000	1	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[4])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO)	C(C[6a]C[6a]2)(OC[4])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO){1|C<3>,2|H<1>}	113.7840	0.000	1	113.7840	0.000	1	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[5,6,6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[5,6,6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.6890	0.000	1	113.6890	0.000	1	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	115.4395	0.528	2	115.4395	0.279	2	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO)	C(C[6a]C[6a]2)(OC[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO){1|C<3>,2|H<1>}	112.4880	0.000	1	112.4880	0.000	1	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO){1|N<2>,1|O<2>,3|C<3>}	111.8080	0.000	1	111.8080	0.000	1	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	113.2420	1.250	4	113.2420	1.563	4	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[6])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|C<4>}	112.7160	0.000	1	112.7160	0.000	1	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|F<1>,1|H<1>}	112.1080	0.000	1	111.5077	0.948	3	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.2075	1.165	2	111.5077	0.948	3	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]Cl)2(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]Cl)2(CCHO){1|C<3>,1|F<1>,1|H<1>}	110.8250	0.000	1	110.8250	0.000	1	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.7906	0.395	7	111.7906	0.156	7	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(ON[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(ON[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.4440	3.789	2	113.4440	14.354	2	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OP[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OP[5])(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.5510	0.000	1	112.5510	0.000	1	112.6261	2.329	25	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	C(CC[6a]HS)(F)3	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	C(CC[6a]HS)(F)3	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,1|H<1>,1|O<2>}	111.8120	0.000	1	111.8120	0.000	1	111.8120	0.000	1	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,2|H<1>}	111.1270	0.000	1	111.1270	0.000	1	112.7040	4.974	2	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.2810	0.000	1	114.2810	0.000	1	112.7040	4.974	2	112.4117	2.313	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a])(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a])(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.9850	0.000	1	108.9850	0.000	1	108.9850	0.000	1	110.9702	3.135	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(ON[5])(CHHO)(H)	C(CC[6a]HO)(ON[5])(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(ON[5])(CHHO)(H)	C(CC[6a]HO)(ON[5])(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.8350	0.000	1	109.8350	0.000	1	110.7252	0.900	4	110.9702	3.135	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(ON[6])(CHHO)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(ON[6])(CHHO)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.0220	0.907	3	111.0220	0.822	3	110.7252	0.900	4	110.9702	3.135	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	C(CC[6a]HS)(OH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	C(CC[6a]HS)(OH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	113.9350	0.000	1	113.9350	0.000	1	113.9350	0.000	1	110.9702	3.135	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHN){2|H<1>,3|C<3>}	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CHHN)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CHHN)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.7897	0.524	4	112.7897	0.274	4	112.8584	0.229	5	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CHHN)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CHHN)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	113.1330	0.000	1	113.1330	0.000	1	112.8584	0.229	5	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,1|H<1>,1|O<2>}	113.7280	0.000	1	113.5443	1.680	3	113.8267	1.392	7	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.4525	1.819	2	113.5443	1.680	3	113.8267	1.392	7	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.6940	0.479	2	114.6940	0.230	2	113.8267	1.392	7	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.5290	0.000	1	114.5290	0.000	1	113.8267	1.392	7	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.2370	0.000	1	112.2370	0.000	1	113.8267	1.392	7	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.2740	0.000	1	114.2740	0.000	1	114.4155	0.260	4	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.1105	0.098	2	114.1105	0.010	2	114.4155	0.260	4	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NSS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NSS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	115.1670	0.000	1	115.1670	0.000	1	114.4155	0.260	4	113.3249	1.943	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C(CC[6a]HS)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C(CC[6a]HS)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	116.4971	0.215	10	116.4971	0.046	10	116.4971	0.046	10	116.4971	0.046	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CCHN)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CCHN)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.1505	1.621	2	111.1505	2.629	2	111.1505	2.629	2	111.8580	1.182	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.2210	0.000	1	112.2210	0.000	1	112.5295	0.190	2	111.8580	1.182	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.8380	0.000	1	112.8380	0.000	1	112.5295	0.190	2	111.8580	1.182	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HS)(COS)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HS)(COS)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	111.9300	0.000	1	111.9300	0.000	1	111.9300	0.000	1	111.8580	1.182	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-2:C-4:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a])(CHHP)(H)	C(PC[6a]2Pd)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a])(CHHP)(H)	C(PC[6a]2Pd)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.8080	0.000	1	109.8080	0.000	1	109.8080	0.000	1	112.5606	2.219	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6])(CCHH)(H)	C(CC[6a]HO)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(OC[6])(CCHH)(H)	C(CC[6a]HO)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,2|H<1>}	113.9050	0.000	1	113.9050	0.000	1	112.2332	1.690	5	112.5606	2.219	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CCHH)(H)	C(CC[6a]HO)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(H)	C(CC[6a]HO)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4000	0.773	3	111.4000	0.598	3	112.2332	1.690	5	112.5606	2.219	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(ON[5])(CCHH)(H)	C(CC[6a]HO)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(ON[5])(CCHH)(H)	C(CC[6a]HO)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0610	0.000	1	113.0610	0.000	1	112.2332	1.690	5	112.5606	2.219	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.4386	0.931	5	113.4386	0.867	5	113.4386	0.867	5	112.5606	2.219	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[3])(CCHN)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[3])(CCHN)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.5490	1.061	3	114.5490	1.126	3	114.1525	4.459	6	113.0751	4.574	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6])(CCHN)(H)	C(CC[6a]HO)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OC[6])(CCHN)(H)	C(CC[6a]HO)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.2970	0.000	1	110.2970	0.000	1	114.1525	4.459	6	113.0751	4.574	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:O-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(ON[6])(CCHN)(H)	C(CC[6a]HO)(CH3)(NSS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(ON[6])(CCHN)(H)	C(CC[6a]HO)(CH3)(NSS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.4855	1.074	2	115.4855	1.154	2	114.1525	4.459	6	113.0751	4.574	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.4110	0.000	1	112.4110	0.000	1	112.9630	0.609	2	113.0751	4.574	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.5150	0.000	1	113.5150	0.000	1	112.9630	0.609	2	113.0751	4.574	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	110.9950	1.196	3	110.9950	1.430	3	110.9950	1.430	3	113.0751	4.574	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:S-2:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	C(CC[6a]CS)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCS)	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	C(CC[6a]CS)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCS){1|H<1>,2|C<3>}	114.5590	0.000	1	114.5590	0.000	1	114.5590	0.000	1	114.5590	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:O-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CCHH)(OC)	C(CC[6a]OO)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCOO)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(OC)	C(CC[6a]OO)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCOO){1|C<3>,1|C<4>,1|O<2>}	114.7860	0.453	2	114.7860	0.205	2	114.7860	0.205	2	114.7860	0.205	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:N-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	114.2700	0.000	1	114.2700	0.000	1	114.2700	0.000	1	110.6745	25.855	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:S-2:C-4:N-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C(CC[6a]NS)(F)3	C[6a](C[6a]C[6a]H)2(CCNS)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C(CC[6a]NS)(F)3	C[6a](C[6a]C[6a]H)2(CCNS){1|C<3>,2|H<1>}	107.0790	0.000	1	107.0790	0.000	1	107.0790	0.000	1	110.6745	25.855	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:O-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9540	0.939	4	109.9540	0.881	4	109.9540	0.881	4	110.3770	1.556	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:S-2:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C(CC[6a]CS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C(CC[6a]CS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	112.0690	0.000	1	112.0690	0.000	1	112.0690	0.000	1	110.3770	1.556	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(ON[6])(CF3)(CH3)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(ON[6])(CF3)(CH3)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	106.4030	0.000	1	106.4030	0.000	1	106.4030	0.000	1	110.1340	27.841	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:2:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:O-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(ON[6])(CF3)(CH3)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(ON[6])(CF3)(CH3)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.8650	0.000	1	113.8650	0.000	1	113.8650	0.000	1	110.1340	27.841	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:2:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:S-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CC[6a]CS)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CC[6a]CS)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	114.4960	0.000	1	114.4960	0.000	1	114.4960	0.000	1	114.4960	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CC[6a]HH)	C(C[6a]C[6a]2)(CC[6a]3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CC[6a]HH)	C(C[6a]C[6a]2)(CC[6a]3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	109.3090	1.441	6	109.3090	2.076	6	109.3090	2.076	6	109.3090	2.076	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5a]2C){1|C<3>,2|H<1>}	107.6350	0.000	1	107.6350	0.000	1	107.6350	0.000	1	107.0271	4.662	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:2:4:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C(CC[6a]C[6]2)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]2C)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C(CC[6a]C[6]2)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]2C){1|C<3>,2|H<1>}	105.5550	0.690	9	105.5550	0.477	9	105.5550	0.477	9	107.0271	4.662	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2C)	C(C[6a]C[6a]N[6a])3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2C){1|C<3>,1|C<4>,1|H<1>}	110.9380	0.000	1	109.1340	3.921	6	109.1340	3.921	6	107.0271	4.662	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2C)	C(C[6a]C[6a]N[6a])3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2C){1|C<3>,2|H<1>}	108.7732	1.981	5	109.1340	3.921	6	109.1340	3.921	6	107.0271	4.662	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CF3)	C(CC[5a]2C[6a])(F)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CF3)	C(CC[5a]2C[6a])(F)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|H<1>}	109.1810	0.000	1	109.1810	0.000	1	109.1810	0.000	1	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|H<1>}	107.5390	0.000	1	107.5390	0.000	1	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]2C){2|C<3>}	111.0150	0.000	1	111.0150	0.000	1	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|H<1>}	110.9090	0.853	2	110.9090	0.727	2	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|H<1>}	109.4925	3.403	2	109.4925	11.582	2	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]F)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]F)2(CC[5a]2C){1|C<3>,2|F<1>}	107.1405	0.612	4	107.1405	0.374	4	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[5a]2C){1|C<3>,1|H<1>}	111.6200	0.000	1	111.6200	0.000	1	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|B<3>,1|C<3>,1|H<1>}	108.0590	1.414	2	107.6294	2.495	69	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,1|C<4>,1|H<1>}	107.2300	0.102	2	107.6294	2.495	69	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,1|H<1>,1|O<2>}	106.6928	1.083	4	107.6294	2.495	69	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|H<1>}	108.0640	1.795	35	107.6294	2.495	69	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|N<3>}	107.1957	1.196	21	107.6294	2.495	69	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|N<2>,2|H<1>}	107.1460	1.581	5	107.6294	2.495	69	107.8246	2.998	80	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:N-3:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	C(CC[5a]C[6a]N)(F)3	C[6a](C[6a]C[6a]H)2(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	C(CC[5a]C[6a]N)(F)3	C[6a](C[6a]C[6a]H)2(CC[5a]CN){1|C<3>,2|H<1>}	112.5510	0.000	1	112.5510	0.000	1	112.5510	0.000	1	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:N-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	C(CC[5a]C[6a]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CN)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	C(CC[5a]C[6a]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CN){1|C<3>,2|H<1>}	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6]-3:C[6]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(CH3)	C(CC[6a]C[6]2)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC[6]2C)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(CH3)	C(CC[6a]C[6]2)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC[6]2C){1|C<3>,2|H<1>}	109.8150	0.000	1	109.8150	0.000	1	109.8150	0.000	1	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6]-3:C[6a]-3:O-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(ORu2)(CH3)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(ORu2)(CH3)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	109.5230	0.000	1	109.5230	0.000	1	109.5230	0.000	1	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:B[5]-3:B[5]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)2(CH3)	C(CC[6a]B[5]2)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CB[5]2C)	C(C[6a]C[6a]2)(B[5]O[5]2)2(CH3)	C(CC[6a]B[5]2)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CB[5]2C){1|C<3>,2|H<1>}	108.0980	0.000	1	108.0980	0.000	1	110.5960	12.480	2	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:B[5]-3:B[5]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)2(CH3)	C(CC[6a]B[5]2)(H)3	C[6a](C[6a]C[6a]H)2(CB[5]2C)	C(C[6a]C[6a]2)(B[5]O[5]2)2(CH3)	C(CC[6a]B[5]2)(H)3	C[6a](C[6a]C[6a]H)2(CB[5]2C){1|C<3>,2|H<1>}	113.0940	0.000	1	113.0940	0.000	1	110.5960	12.480	2	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:B[5]-3:C-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C(CC[6a]B[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CB[5]CC)	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C(CC[6a]B[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CB[5]CC){1|C<3>,2|H<1>}	112.2780	0.414	2	112.2780	0.172	2	112.2780	0.172	2	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:O-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]N)(OPdH)(CH3)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]N)(OPdH)(CH3)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.4400	0.000	1	114.4400	0.000	1	114.4400	0.000	1	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]2C)	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]2C){1|C<3>,1|C<4>,1|H<1>}	107.5128	0.750	6	107.5128	0.563	6	109.1845	2.247	54	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]2C)	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]2C){1|C<3>,1|H<1>,1|O<2>}	110.2845	1.016	2	110.2845	1.032	2	109.1845	2.247	54	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|C<4>}	109.7740	1.644	4	109.3548	2.105	46	109.1845	2.247	54	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CH3)	C(CC[6a]3)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	109.3148	1.447	42	109.3548	2.105	46	109.1845	2.247	54	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	3:3:4:	N[5a]-3:N[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[6a]N[5a]2)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5a]2C)	C(N[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[6a]N[5a]2)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5a]2C){1|C<3>,1|H<1>,1|O<2>}	108.7230	1.008	2	108.7230	1.017	2	108.7230	1.017	2	108.5924	3.802	146	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)	C(CC[5a]C[6a]C[5])(H)3	C[6a](CC[5a]C[5]C)(C[6a]C[6a]F)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)	C(CC[5a]C[6a]C[5])(H)3	C[6a](CC[5a]C[5]C)(C[6a]C[6a]F)2{1|C<3>,2|F<1>}	105.6890	0.000	1	105.6890	0.000	1	105.6890	0.000	1	109.3217	4.523	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[6a]-3:C[6a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[6]C[6]2)(CH3)	C(CC[6a]2C[6])(H)3	C[6a](CC[6a]C[6]C)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[6]C[6]2)(CH3)	C(CC[6a]2C[6])(H)3	C[6a](CC[6a]C[6]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	108.6884	2.078	12	108.6884	4.319	12	108.6884	4.319	12	109.3217	4.523	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	4:3:3:	N[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:F-1:F-1:H-1:	C-4:C[6a]-3:C[6a]-3:	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CFFH)	C(CC[5a]C[6a]N[5a])(F)2(H)	C[6a](CC[5a]N[5a]C)(C[6a]C[6a]H)2	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CFFH)	C(CC[5a]C[6a]N[5a])(F)2(H)	C[6a](CC[5a]N[5a]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.0850	0.000	1	109.0850	0.000	1	109.0850	0.000	1	109.3217	4.523	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:1:1:1:	4:3:3:	N[5a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:F-1:H-1:H-1:	C-4:C[6a]-3:C[6a]-3:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2(CFHH)	C(CC[6a]2N[5a])(F)(H)2	C[6a](CC[6a]N[5a]C)(C[6a]C[6a]H)2	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2(CFHH)	C(CC[6a]2N[5a])(F)(H)2	C[6a](CC[6a]N[5a]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.3643	1.761	11	110.3643	3.101	11	110.3643	3.101	11	109.3217	4.523	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C(CC[6a]2C)(OB)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C(CC[6a]2C)(OB)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	106.3830	3.547	2	106.3830	12.580	2	106.3830	12.580	2	108.3658	11.416	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CHHO)	C(CC[6a]3)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CHHO)	C(CC[6a]3)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	109.0267	3.372	6	109.0267	11.369	6	109.0267	11.369	6	108.3658	11.416	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:2:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-2:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CCCH)	C(CC[6a]3)(CN)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CCCH)	C(CC[6a]3)(CN)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	108.3408	1.676	6	108.3408	2.808	6	108.3408	2.808	6	108.3408	2.808	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	C(CC[6a]2C)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	C(CC[6a]2C)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.8330	1.510	2	109.8330	2.281	2	109.8330	2.281	2	109.9544	7.610	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CCHH)	C(CC[6a]3)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CCHH)	C(CC[6a]3)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	108.8453	3.802	3	108.8453	14.454	3	109.9948	10.191	6	109.9544	7.610	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CCHH)	C(CC[6a]3)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CCHH)	C(CC[6a]3)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	111.1443	2.657	3	111.1443	7.058	3	109.9948	10.191	6	109.9544	7.610	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CCCH)	C(CC[6a]3)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CCCH)	C(CC[6a]3)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	109.9057	1.328	3	109.9057	1.765	3	109.9057	1.765	3	109.9057	1.765	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|H<1>}	109.2216	1.950	7	109.2216	3.804	7	109.2216	3.804	7	109.6345	5.611	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-3:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.7310	0.000	1	113.7310	0.000	1	113.7310	0.000	1	109.6345	5.611	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CCHH)	C(CC[6a]3)(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CCHH)	C(CC[6a]3)(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	109.2323	2.723	3	109.2323	7.415	3	109.2323	7.415	3	109.6345	5.611	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)3(CCCH)	C(CC[6a]3)(CH3)(CC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(C[6a]C[6a]2)3(CCCH)	C(CC[6a]3)(CH3)(CC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	109.5703	2.129	3	109.5703	4.534	3	109.5703	4.534	3	109.5703	4.534	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:4:4:2:	4:3:3:	C[5a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-4:C-2:	C-4:C[6a]-3:C[6a]-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(CC3)	C(CC[5a]C[6a]2)(CH3)2(CN)	C[6a](CC[5a]C[6a]C)(C[6a]C[6a]H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(CC3)	C(CC[5a]C[6a]2)(CH3)2(CN)	C[6a](CC[5a]C[6a]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.3630	5.170	2	110.3630	26.733	2	110.3630	26.733	2	110.3630	26.733	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:3:4:	4:4:4:4:	3:3:4:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CC3)	C(CC[5a]2C[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CC3)	C(CC[5a]2C[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(CC[5a]2C){1|C<3>,2|H<1>}	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH){1|C<3>,2|H<1>}	110.2765	1.309	2	110.2765	1.713	2	110.2765	1.713	2	110.2765	1.713	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	N[5a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5a]2H)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5a]2H)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	107.0980	0.000	1	107.0980	0.000	1	107.0980	0.000	1	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5]2H)(H)	C(C[5]N[5]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[5]2H)(H)	C(C[5]N[5]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.2405	1.518	2	111.2405	2.305	2	111.2405	2.305	2	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]2H)(H)	C(C[6]C[6]N[6])2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6]2H)(H)	C(C[6]C[6]N[6])2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	110.9680	2.874	2	110.9680	8.258	2	110.9680	8.258	2	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	110.3980	0.100	2	110.3980	0.010	2	111.9750	3.323	4	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(CC[6a]CH){1|H<1>,3|C<3>}	113.5520	0.109	2	113.5520	0.012	2	111.9750	3.323	4	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	114.2170	0.610	2	114.2170	0.372	2	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	110.2220	0.174	2	110.2220	0.030	2	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.8365	1.936	4	111.8365	3.749	4	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	112.8432	1.086	4	112.7410	1.827	8	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	112.6388	1.748	4	112.7410	1.827	8	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|C<4>,3|H<1>}	114.1875	1.049	2	114.1875	1.100	2	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	112.4310	0.369	2	112.3328	1.737	8	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.3000	1.549	6	112.3328	1.737	8	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.7235	0.851	2	111.7235	0.724	2	112.4513	2.370	28	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:N[5a]-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5a]CH)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5a]CH){2|H<1>,3|C<3>}	111.7560	0.099	2	111.7560	0.010	2	111.7560	0.010	2	112.0914	3.088	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5,6a]N[5])(CC[5a]C[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5,6a]N[5])(CC[5a]C[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|Cl<1>,1|C<3>,1|H<1>}	114.6075	1.143	2	114.6075	1.307	2	114.6075	1.307	2	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<2>,1|C<3>,1|H<1>}	109.9570	0.000	1	109.9570	0.000	1	111.3642	3.528	4	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.7150	0.000	1	113.7150	0.000	1	111.3642	3.528	4	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	109.7450	0.000	1	110.8925	2.634	2	111.3642	3.528	4	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.0400	0.000	1	110.8925	2.634	2	111.3642	3.528	4	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	110.3400	0.000	1	110.3400	0.000	1	112.3916	2.753	10	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	115.1950	0.000	1	115.1950	0.000	1	112.3916	2.753	10	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|C<4>}	112.6298	1.291	4	112.6298	1.666	4	112.3916	2.753	10	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	110.8230	0.000	1	111.7755	1.815	2	112.3916	2.753	10	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.7280	0.000	1	111.7755	1.815	2	112.3916	2.753	10	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	110.6070	0.000	1	112.1555	4.796	2	112.3916	2.753	10	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.7040	0.000	1	112.1555	4.796	2	112.3916	2.753	10	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.0715	4.877	2	111.0715	23.784	2	111.0715	23.784	2	112.2628	4.569	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(CC[6a]CH){2|H<1>,4|C<3>}	120.8150	0.000	1	120.8150	0.000	1	113.4688	35.442	4	113.4688	35.442	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	106.6120	0.000	1	106.6120	0.000	1	113.4688	35.442	4	113.4688	35.442	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|O<2>}	111.6080	0.000	1	111.6080	0.000	1	113.4688	35.442	4	113.4688	35.442	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.8400	0.000	1	114.8400	0.000	1	113.4688	35.442	4	113.4688	35.442	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:3:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH){1|C<3>,2|H<1>}	116.0600	0.000	1	116.0600	0.000	1	116.0600	0.000	1	116.0600	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,1|C<4>,1|H<1>}	110.2600	0.000	1	110.2600	0.000	1	111.8630	5.139	2	112.0336	5.033	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5]CH)(H)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.4660	0.000	1	113.4660	0.000	1	111.8630	5.139	2	112.0336	5.033	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	112.9270	2.414	4	112.9270	5.826	4	112.3368	7.233	6	112.0336	5.033	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.1565	3.809	2	111.1565	14.510	2	112.3368	7.233	6	112.0336	5.033	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	112.0336	5.033	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C[6]-3:C-4:N-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NC[6a]Ni)(CC[6]HN)(H)	C(C[6]C[6]2)(CC[6a]HN)(NC[6a]Ni)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NC[6a]Ni)(CC[6]HN)(H)	C(C[6]C[6]2)(CC[6a]HN)(NC[6a]Ni)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	112.3640	0.000	1	112.3640	0.000	1	112.3640	0.000	1	112.0336	5.033	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:1:	3:2:4:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5])(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]CH)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5])(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]CH){1|C<3>,2|H<1>}	107.1410	0.000	1	107.1410	0.000	1	107.1410	0.000	1	107.1410	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(CC[6a]CH){1|C<4>,2|C<3>,3|H<1>}	112.3115	0.455	4	112.3115	0.207	4	113.1150	1.106	10	113.1150	1.106	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.1625	0.631	4	114.1625	0.398	4	113.1150	1.106	10	113.1150	1.106	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.6270	0.830	2	112.6270	0.689	2	113.1150	1.106	10	113.1150	1.106	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|H<1>,2|C<3>}	115.4270	1.475	2	115.4270	2.176	2	113.9390	4.312	20	113.9390	4.312	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CC[6a]CH){2|C<3>}	111.8935	1.022	6	111.8935	1.045	6	113.9390	4.312	20	113.9390	4.312	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	115.2097	1.443	8	115.2097	2.083	8	113.9390	4.312	20	113.9390	4.312	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CC[6a]CH){2|C<3>}	113.1120	3.254	2	113.1120	10.589	2	113.9390	4.312	20	113.9390	4.312	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.3310	2.288	2	114.3310	5.236	2	113.9390	4.312	20	113.9390	4.312	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	3:4:4:3:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.5245	0.541	2	113.5245	0.293	2	113.5245	0.293	2	113.5245	0.293	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	2:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	114.0020	0.000	1	114.0020	0.000	1	114.0020	0.000	1	111.7225	10.392	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	2:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(CCHN)	C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(CCHN){1|O<1>,2|C<3>}	109.4430	0.000	1	109.4430	0.000	1	109.4430	0.000	1	111.7225	10.392	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CC[6a]CH)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CC[6a]CH){2|H<1>,3|C<3>}	110.4030	0.000	1	110.4030	0.000	1	110.4030	0.000	1	110.9061	1.450	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a])(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a])(CC[6a]CH){1|C<3>,2|C<4>}	112.6600	0.000	1	112.6600	0.000	1	111.2688	2.719	5	110.9061	1.450	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(CC[6a]CH){1|C<3>,1|H<1>}	110.9210	1.679	4	110.9210	2.819	4	111.2688	2.719	5	110.9061	1.450	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|Br<1>,1|C<3>,1|H<1>}	110.8300	0.000	1	111.1793	0.093	3	111.1793	0.093	3	110.9061	1.450	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,1|C<4>,1|H<1>}	111.3540	0.048	2	111.1793	0.093	3	111.1793	0.093	3	110.9061	1.450	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(N[6]C[5,6]C[6])(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[6]CH)	C(C[6a]C[6a]N[6a])(N[6]C[5,6]C[6])(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[6]CH){1|C<3>,2|H<1>}	110.8060	0.113	2	110.8060	0.013	2	110.8060	0.013	2	110.9061	1.450	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:O[4]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	C(CC[6a]O[4]H)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CO[4]CH)	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	C(CC[6a]O[4]H)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CO[4]CH){1|C<3>,2|H<1>}	108.9760	0.000	1	108.9760	0.000	1	108.9760	0.000	1	110.9061	1.450	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.3483	1.341	4	111.3483	1.799	4	111.3483	1.799	4	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C(CC[5a]C[6a]H)(Cl)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C(CC[5a]C[6a]H)(Cl)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,1|C<4>,1|H<1>}	114.6010	0.000	1	114.6010	0.000	1	114.0880	0.526	2	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C(CC[5a]C[6a]H)(Cl)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C(CC[5a]C[6a]H)(Cl)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,1|H<1>,1|O<2>}	113.5750	0.000	1	113.5750	0.000	1	114.0880	0.526	2	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CF3)(H)	C(CC[5a]C[6a]H)(F)3	C[6a](C[6a]C[6a]C)2(CC[5a]CH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CF3)(H)	C(CC[5a]C[6a]H)(F)3	C[6a](C[6a]C[6a]C)2(CC[5a]CH){1|C<3>,2|C<4>}	112.2360	0.000	1	112.2360	0.000	1	112.2360	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5a]CH){1|C<3>,2|H<1>}	109.7850	0.000	1	109.7850	0.000	1	111.7646	4.049	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	113.6430	0.000	1	113.6430	0.000	1	111.7646	4.049	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	109.6175	0.009	2	109.6175	0.000	2	111.7646	4.049	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	113.8090	0.000	1	113.8090	0.000	1	111.7646	4.049	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,1|F<1>,1|H<1>}	112.3540	0.000	1	112.3540	0.000	1	111.7646	4.049	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	113.5260	0.000	1	113.5260	0.000	1	111.7646	4.049	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:Br-1:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C(CC[6a]CH)(Br)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C(CC[6a]CH)(Br)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4280	0.000	1	113.4280	0.000	1	113.4280	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.3580	0.000	1	113.3580	0.000	1	113.0040	0.830	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	113.6850	0.000	1	113.6850	0.000	1	113.0040	0.830	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C(CC[6a]CH)(Cl)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9690	0.000	1	111.9690	0.000	1	113.0040	0.830	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.1680	0.000	1	113.1680	0.000	1	113.2788	2.254	9	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2355	0.947	4	114.2355	0.898	4	113.2788	2.254	9	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)2(CCCH){1|C<3>,2|C<4>}	113.7525	0.336	2	113.7525	0.113	2	113.2788	2.254	9	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6100	0.000	1	110.6100	0.000	1	113.2788	2.254	9	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.2840	0.000	1	111.2840	0.000	1	113.2788	2.254	9	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.6170	0.460	2	114.6170	0.211	2	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	110.9160	0.000	1	110.9160	0.000	1	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.1880	1.679	4	112.1880	2.819	4	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8550	0.000	1	110.8550	0.000	1	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	113.6240	0.000	1	113.6240	0.000	1	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	113.7438	1.379	6	113.7438	1.902	6	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	109.6720	0.000	1	109.6720	0.000	1	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2569	0.488	7	111.2712	0.206	8	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	111.3720	0.000	1	111.2712	0.206	8	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	111.1903	1.532	3	111.1903	2.349	3	112.1947	2.774	27	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]N[5]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.6085	1.133	11	111.6085	1.283	11	111.6085	1.283	11	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5a]CH)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5a]CH){2|H<1>,3|C<3>}	111.3470	0.000	1	111.3470	0.000	1	111.3470	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	110.6652	1.900	6	110.5854	3.053	7	110.5854	3.053	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|H<1>,2|C<3>}	110.1070	0.000	1	110.5854	3.053	7	110.5854	3.053	7	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCl3)(H)	C(CC[6a]2H)(Cl)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCl3)(H)	C(CC[6a]2H)(Cl)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.1309	1.586	24	113.1309	2.514	24	113.1309	2.514	24	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCl2H)(H)	C(CC[6a]2H)(Cl)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCl2H)(H)	C(CC[6a]2H)(Cl)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	111.8290	0.000	1	111.8290	0.000	1	111.7620	0.009	2	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCl2H)(H)	C(CC[6a]2H)(Cl)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCl2H)(H)	C(CC[6a]2H)(Cl)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.6950	0.000	1	111.6950	0.000	1	111.7620	0.009	2	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	114.3210	0.403	3	114.3210	0.162	3	114.3210	0.162	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CC[6a]CH){1|C<3>,2|H<1>}	109.5930	0.000	1	109.5930	0.000	1	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	107.5710	0.284	2	107.5710	0.081	2	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	112.5420	0.000	1	112.5420	0.000	1	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	111.2790	0.444	2	111.2790	0.197	2	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	113.7445	0.972	6	113.7445	0.945	6	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	111.6565	3.765	2	112.6894	4.541	5	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	113.3780	0.464	3	112.6894	4.541	5	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	113.2490	0.000	1	113.2490	0.000	1	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	108.8510	0.000	1	111.7798	5.346	9	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,1|F<1>,1|H<1>}	113.1710	0.000	1	111.7798	5.346	9	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,2|C<4>}	111.6348	2.295	6	111.7798	5.346	9	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,2|H<1>}	114.1870	0.000	1	111.7798	5.346	9	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	112.1574	1.603	199	112.2230	2.577	255	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|O<2>}	112.4579	1.351	31	112.2230	2.577	255	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|C<4>}	112.3162	1.994	21	112.2230	2.577	255	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	113.6635	0.008	2	112.2230	2.577	255	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|H<1>,2|C<3>}	112.6850	2.005	2	112.2230	2.577	255	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC[6a]CH){1|C<3>,2|H<1>}	110.1280	3.103	4	110.1280	9.627	4	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.3142	2.052	49	111.3142	4.212	49	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){1|C<2>,2|C<3>,2|C<4>}	109.3582	0.324	4	111.3117	3.529	20	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){1|C<4>,2|C<3>,2|H<1>}	114.1380	0.303	2	111.3117	3.529	20	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){2|C<3>,3|C<4>}	111.7926	1.691	8	111.3117	3.529	20	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){2|C<4>,3|C<3>}	111.0307	1.617	6	111.3117	3.529	20	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,2|H<1>}	108.6950	0.000	1	108.6950	0.000	1	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]2H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.3456	1.365	5	112.3456	1.862	5	112.0040	3.238	361	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CF3)(O)	C(CC[6a]2O)(F)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CF3)(O)	C(CC[6a]2O)(F)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	109.3710	0.000	1	109.3710	0.000	1	108.6430	1.060	2	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CF3)(O)	C(CC[6a]2O)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CF3)(O)	C(CC[6a]2O)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	107.9150	0.000	1	107.9150	0.000	1	108.6430	1.060	2	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NIrC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NIrC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	110.4885	0.110	2	110.4885	0.012	2	111.8833	5.843	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NRuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NRuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	114.6730	0.000	1	114.6730	0.000	1	111.8833	5.843	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NAlP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NAlP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7810	2.387	2	110.7810	5.699	2	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.4389	0.770	8	114.4389	0.593	8	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6323	0.652	9	113.6323	0.425	9	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.5693	1.226	3	110.5693	1.502	3	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){1|H<1>,4|C<3>}	112.6450	0.000	1	112.6450	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	114.6840	0.000	1	114.6840	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4393	1.894	12	113.4393	3.589	12	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6607	1.001	9	110.6607	1.002	9	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Br<1>,1|C<3>,1|H<1>}	111.9930	0.000	1	111.9930	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.6457	0.494	3	114.6457	0.244	3	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[5,6a]Sn)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[5,6a]Sn)(C[6a]C[6a]H)(CCHN){1|C<3>,1|H<1>,1|O<2>}	115.4490	0.000	1	115.4490	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	113.9310	0.000	1	113.9310	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	113.3460	0.567	3	113.3460	0.321	3	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1153	1.697	17	111.1153	2.880	17	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]Sn)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]Sn)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7715	0.900	2	110.7715	0.810	2	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCaP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCaP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.2255	0.652	4	110.2255	0.425	4	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCoC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCoC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4305	2.155	2	111.4305	4.642	2	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN)	C(C[6a]C[6a]2)(NCuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN){1|C<3>,2|H<1>}	113.1290	0.000	1	113.1290	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|O<2>}	114.0679	2.427	8	113.5166	4.232	45	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.3975	1.986	37	113.5166	4.232	45	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NFeC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NFeC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4451	3.239	18	112.4451	10.489	18	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NHfC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NHfC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.6045	0.049	2	109.6045	0.002	2	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NIrC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NIrC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1882	2.319	13	112.1882	5.377	13	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NLiC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NLiC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.2635	0.571	2	108.2635	0.326	2	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NLiP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NLiP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2827	2.556	3	112.2827	6.533	3	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NLuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NLuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8523	2.031	10	111.8523	4.127	10	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NMgC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NMgC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4953	2.510	3	112.4953	6.302	3	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NMoC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NMoC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.8550	0.000	1	115.8550	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NNaC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NNaC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.3090	0.000	1	110.3090	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NNiC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NNiC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4177	2.285	15	112.4177	5.221	15	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NNiH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NNiH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.2040	0.000	1	114.2040	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7998	0.348	4	113.7998	0.121	4	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NP[6]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NP[6]H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.6930	0.000	1	111.6930	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NPdC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.6981	2.282	13	112.6981	5.209	13	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NPdP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1510	0.000	1	112.1510	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPtC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NPtC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.7780	0.000	1	114.7780	0.000	1	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRhC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NRhC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.2564	1.340	5	114.2564	1.796	5	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NRuC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.8134	1.620	5	110.8134	2.625	5	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NScC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NScC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7660	1.895	5	111.7660	3.593	5	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NSiSn)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NSiSn)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7825	2.415	2	111.7825	5.831	2	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NSrP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NSrP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1560	1.551	4	111.1560	2.405	4	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NZnC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NZnC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7543	1.552	36	113.7543	2.408	36	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NZrP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NZrP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.6110	0.219	2	111.6110	0.048	2	112.6899	4.760	273	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[3]C[3,5]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH)	C(C[6a]C[6a]2)(N[3]C[3,5]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH){1|C<3>,2|H<1>}	111.8390	0.000	1	111.8390	0.000	1	112.8642	0.968	8	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[3]C[3,6]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH)	C(C[6a]C[6a]2)(N[3]C[3,6]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH){1|C<3>,2|H<1>}	113.2660	0.000	1	113.2660	0.000	1	112.8642	0.968	8	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[3]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH){1|C<3>,2|H<1>}	112.9682	1.049	6	112.9682	1.100	6	112.8642	0.968	8	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[4]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[4]C[4]2)(CH3)(H)	C(CC[6a]N[4]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[4]CH)	C(C[6a]C[6a]2)(N[4]C[4]2)(CH3)(H)	C(CC[6a]N[4]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[4]CH){1|C<3>,2|H<1>}	112.1398	1.733	5	112.1398	3.004	5	112.1398	3.004	5	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]CH)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]CH){2|H<1>,3|C<3>}	114.4977	3.070	3	114.4977	9.422	3	113.8912	7.752	4	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ru)(CN[5]CH)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ru)(CN[5]CH){2|H<1>,3|C<3>}	112.0720	0.000	1	112.0720	0.000	1	113.8912	7.752	4	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[5]CH){1|C<3>,2|H<1>}	114.4930	0.000	1	114.4930	0.000	1	113.6140	5.482	49	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	113.4725	2.325	46	113.5126	5.364	47	113.6140	5.482	49	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|Cl<1>,1|C<3>,1|H<1>}	115.3570	0.000	1	113.5126	5.364	47	113.6140	5.482	49	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CN[5]CH){1|C<3>,2|H<1>}	117.5010	0.000	1	117.5010	0.000	1	113.6140	5.482	49	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5a]CH)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5a]CH){2|H<1>,3|C<3>}	113.1970	2.476	4	113.1970	6.132	4	113.1970	6.132	4	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	115.6050	0.529	3	115.6050	0.280	3	115.6050	0.280	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CN[6]CH)	C(C[6a]C[6,6a]C[6a])(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CN[6]CH){3|C<3>,3|H<1>}	111.3780	0.000	1	111.3780	0.000	1	111.3780	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[6]CH)	C(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[6]CH){2|H<1>,3|C<3>}	113.4385	1.032	2	113.4385	1.064	2	113.9472	0.501	5	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[6]C[6]P[6])(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[6]CH)	C(C[6a]C[6a,6a]C[6a])(N[6]C[6]P[6])(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[6]CH){2|H<1>,3|C<3>}	114.2863	0.194	3	114.2863	0.038	3	113.9472	0.501	5	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[6]CH){1|C<3>,2|H<1>}	115.2060	0.000	1	115.2060	0.000	1	113.4770	7.820	57	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[6]CH){1|C<3>,2|H<1>}	114.2580	0.000	1	114.2580	0.000	1	113.4770	7.820	57	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	113.3997	2.852	54	113.4314	8.040	55	113.4770	7.820	57	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|Cl<1>,1|C<3>,1|H<1>}	115.1420	0.000	1	113.4314	8.040	55	113.4770	7.820	57	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OAl2)(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO)	C(C[6a]C[6a]2)(OAl2)(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO){1|C<3>,2|H<1>}	113.8930	0.000	1	113.8930	0.000	1	112.6323	1.196	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:O-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OSiY)(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(OSiY)(CH3)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0020	0.085	2	112.0020	0.007	2	112.6323	1.196	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,2|H<1>}	114.5630	0.000	1	114.5630	0.000	1	114.6935	0.486	6	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a]O)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.7196	0.776	5	114.7196	0.603	5	114.6935	0.486	6	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[3]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH)	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3]CH){1|C<3>,2|H<1>}	113.2850	1.054	3	113.2850	1.111	3	113.2850	1.111	3	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5,6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(CH3)(H)	C(CN[5,6]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,6]CH)	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(CH3)(H)	C(CN[5,6]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,6]CH){1|C<3>,2|H<1>}	108.5850	0.305	2	108.5850	0.093	2	108.5850	0.093	2	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CBrHH)(H)	C(CC[6a]N[5]H)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CBrHH)(H)	C(CC[6a]N[5]H)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	116.0720	0.000	1	116.0720	0.000	1	116.0720	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	113.9190	0.000	1	113.9190	0.000	1	114.9584	2.161	18	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	116.5545	0.026	2	116.5545	0.001	2	114.9584	2.161	18	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	115.2700	0.198	3	115.2700	0.039	3	114.9584	2.161	18	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	116.7410	1.987	2	116.7410	3.948	2	114.9584	2.161	18	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	114.3354	1.407	7	114.3354	1.980	7	114.9584	2.161	18	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]Se[5]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]Se[5]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	114.1943	1.329	3	114.1943	1.766	3	114.9584	2.161	18	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	115.7556	2.724	5	115.7556	7.423	5	114.3864	6.683	9	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	112.6750	0.945	4	112.6750	0.894	4	114.3864	6.683	9	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CHHI)(H)	C(CC[6a]N[5a]H)(H)2(I)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CHHI)(H)	C(CC[6a]N[5a]H)(H)2(I)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	108.8730	0.000	1	108.8730	0.000	1	108.8730	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6,6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6,6]C[6,6]2)(C[6a]C[6a]2)(CH3)(H)	C(CN[6,6]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6,6]CH)	C(N[6,6]C[6,6]2)(C[6a]C[6a]2)(CH3)(H)	C(CN[6,6]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6,6]CH){1|C<3>,2|H<1>}	110.3140	0.000	1	110.3140	0.000	1	110.3140	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]B[6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]B[6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	115.8385	0.066	2	115.8385	0.004	2	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	114.2700	1.284	8	114.2700	1.649	8	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[5,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	113.0850	4.054	4	113.0850	16.437	4	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	109.1210	0.000	1	109.1210	0.000	1	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[6]N[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[6]N[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	114.6525	0.004	2	114.6525	0.000	2	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[6]O[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[6]O[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	109.0120	0.000	1	109.0120	0.000	1	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[6]P[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[6]P[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	114.5806	0.456	5	114.5806	0.208	5	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]Ga[6,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]Ga[6,6]C[6])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	113.9120	0.455	2	113.9120	0.207	2	113.8537	5.137	25	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[6a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6a]CH)	C(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6a]CH){1|C<3>,2|H<1>}	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	112.5970	4.575	947	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]C[5]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]C[5]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(CHHO)(H)	C(CC[5a]C[6a]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(CHHO)(H)	C(CC[5a]C[6a]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.1230	1.049	2	112.1230	1.101	2	112.0040	0.593	3	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHO)(H)	C(CC[5a]C[6a]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHO)(H)	C(CC[5a]C[6a]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|O<2>}	111.7660	0.000	1	111.7660	0.000	1	112.0040	0.593	3	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.1220	0.000	1	110.1220	0.000	1	110.1220	0.000	1	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8905	0.173	2	112.8905	0.030	2	112.8905	0.030	2	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	111.2150	0.000	1	111.2150	0.000	1	110.4295	1.234	2	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	109.6440	0.000	1	109.6440	0.000	1	110.4295	1.234	2	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	C(CC[6a]HN)(OSi)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	C(CC[6a]HN)(OSi)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.4480	0.000	1	109.4480	0.000	1	109.7453	3.245	6	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7235	2.846	2	110.7235	8.100	2	109.7453	3.245	6	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.6020	0.000	1	107.6020	0.000	1	109.7453	3.245	6	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.1480	0.000	1	109.1480	0.000	1	109.7453	3.245	6	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]S)(CHHO)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]S)(CHHO)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.8270	0.000	1	110.8270	0.000	1	109.7453	3.245	6	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N[4]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[4]C[4]2)(CHHO)(H)	C(CC[6a]N[4]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[4]CH)	C(C[6a]C[6a]2)(N[4]C[4]2)(CHHO)(H)	C(CC[6a]N[4]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[4]CH){1|C<3>,2|H<1>}	110.2640	0.000	1	110.2640	0.000	1	110.2640	0.000	1	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CHHO)(H)	C(CC[6a]N[5]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CHHO)(H)	C(CC[6a]N[5]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	112.0488	2.295	5	112.0488	5.265	5	112.0488	5.265	5	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSeHH)(H)	C(CC[6a]N[5a]H)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSeHH)(H)	C(CC[6a]N[5a]H)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	112.2520	0.000	1	112.2520	0.000	1	112.2520	0.000	1	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CHHO)(H)	C(CC[6a]N[6]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CHHO)(H)	C(CC[6a]N[6]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	114.2683	1.115	3	114.2683	1.242	3	114.2683	1.242	3	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:S-3:C-4:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]O)(CCHH)(H)	C(CC[6a]HS)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a]O)(CCHH)(H)	C(CC[6a]HS)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	115.0780	0.000	1	115.0780	0.000	1	115.0780	0.000	1	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	109.1150	3.169	2	109.1150	10.044	2	112.3426	7.276	9	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	112.1188	1.467	4	112.1188	2.153	4	112.3426	7.276	9	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	114.7927	1.154	3	114.7927	1.332	3	112.3426	7.276	9	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CSeHH)(H)	C(CC[6a]N[5]H)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CSeHH)(H)	C(CC[6a]N[5]H)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	115.0730	2.540	2	115.0730	6.451	2	115.0730	6.451	2	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5a]H)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5a]H)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	110.3690	0.000	1	110.3690	0.000	1	110.3690	0.000	1	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:1:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[6]N[6])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[6]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[6]N[6])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[6]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	113.5770	0.000	1	113.5770	0.000	1	113.5770	0.000	1	112.0197	5.279	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:O-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C(CC[6a]CH)(OC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C(CC[6a]CH)(OC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6140	0.000	1	113.6140	0.000	1	113.6140	0.000	1	113.6140	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:2:3:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:S-2:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCSS)(H)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCSS)(H)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	115.9260	1.011	2	115.9260	1.022	2	115.9260	1.022	2	115.9260	1.022	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:4:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:H-1:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHS)(H)	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]C)2(CB[5]CH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHS)(H)	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]C)2(CB[5]CH){1|C<3>,2|H<1>}	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	114.1603	7.170	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|H<1>,2|C<3>}	112.9130	0.000	1	112.9130	0.000	1	112.4460	0.436	2	114.1603	7.170	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.9790	0.000	1	111.9790	0.000	1	112.4460	0.436	2	114.1603	7.170	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:Se-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CSeCH)(H)	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CSeCH)(H)	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	114.5940	0.000	1	114.5940	0.000	1	112.8220	6.280	2	114.1603	7.170	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:Se-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CSeCH)(H)	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CSeCH)(H)	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	111.0500	0.000	1	111.0500	0.000	1	112.8220	6.280	2	114.1603	7.170	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:2:4:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:Se-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CSeCH)(H)	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CSeCH)(H)	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	116.4930	0.000	1	116.4930	0.000	1	116.4930	0.000	1	114.1603	7.170	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CCI)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CCI)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|Br<1>,1|C<3>,1|H<1>}	110.8770	0.000	1	110.8770	0.000	1	110.8770	0.000	1	111.1147	0.749	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	110.3930	0.000	1	110.3930	0.000	1	110.3930	0.000	1	111.1147	0.749	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(CCHH)(H)	C(CC[6a]N[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[6]CH)	C(C[6a]C[6a]N[6a])(N[6]C[6]2)(CCHH)(H)	C(CC[6a]N[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[6]CH){1|C<3>,2|H<1>}	112.0740	0.000	1	112.0740	0.000	1	112.0740	0.000	1	111.1147	0.749	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.0140	0.000	1	110.0140	0.000	1	112.8797	6.179	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	114.3125	0.202	2	114.3125	0.041	2	112.8797	6.179	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	107.5260	0.000	1	107.5260	0.000	1	107.5260	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	110.2750	0.000	1	110.2750	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	114.1080	0.000	1	114.1080	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.0890	0.000	1	112.0890	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	109.6840	0.000	1	109.6840	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCN)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCN)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	112.4835	1.255	2	112.4835	1.575	2	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	109.8855	3.856	2	109.8855	14.868	2	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.5450	0.000	1	112.5450	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.0930	0.000	1	112.0930	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	113.6910	0.000	1	113.6910	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	110.1130	0.000	1	110.1130	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|Cl<1>,1|C<3>,1|H<1>}	112.6180	0.000	1	112.6180	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	109.7650	0.000	1	109.7650	0.000	1	111.5514	3.687	14	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5a]CH){1|H<1>,2|C<3>}	113.1730	0.000	1	113.1730	0.000	1	113.6770	0.508	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	114.1810	0.000	1	114.1810	0.000	1	113.6770	0.508	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.9025	2.476	2	111.9025	6.129	2	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5a]CH){1|H<1>,2|C<3>}	107.9170	0.000	1	107.9170	0.000	1	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	111.7790	0.000	1	111.7790	0.000	1	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5a]CH){1|C<3>,2|H<1>}	109.9440	0.000	1	109.9440	0.000	1	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,1|H<1>,1|I<1>}	107.3570	0.000	1	109.7175	9.318	8	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	110.0547	3.132	7	109.7175	9.318	8	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.2270	1.351	3	111.2270	1.824	3	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.2410	0.000	1	112.2410	0.000	1	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.2980	0.000	1	111.2980	0.000	1	110.4669	5.746	18	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(H)	C(CC[6a]B[5]H)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CB[5]CH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(H)	C(CC[6a]B[5]H)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CB[5]CH){1|C<3>,2|H<1>}	111.4567	0.186	4	111.4567	0.035	4	111.4567	0.035	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(CC[6a]CH)(CN[6]O)(F)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C(CC[6a]CH)(CN[6]O)(F)2	C[6a](C[6a]C[6a]H)2(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	113.9340	0.000	1	113.9340	0.000	1	113.9340	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(CC[6a]CH)(CN[6]O)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C(CC[6a]CH)(CN[6]O)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.3220	0.000	1	109.3220	0.000	1	109.8833	0.596	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	109.5640	0.000	1	110.1640	0.720	2	109.8833	0.596	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.7640	0.000	1	110.1640	0.720	2	109.8833	0.596	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH){1|Br<1>,1|C<3>,1|H<1>}	112.0660	0.000	1	112.0660	0.000	1	112.9125	1.433	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.7590	0.000	1	113.7590	0.000	1	112.9125	1.433	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]HH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]HH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.3870	0.000	1	114.3870	0.000	1	114.3870	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.0450	0.000	1	112.0450	0.000	1	112.0450	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CC[5a]CH)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CC[5a]CH){2|H<1>,3|C<3>}	113.2195	3.519	2	113.2195	12.385	2	113.2195	12.385	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	113.6775	0.596	2	113.6775	0.355	2	113.2010	0.859	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	112.2480	0.000	1	112.2480	0.000	1	113.2010	0.859	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	110.2253	1.886	3	110.2253	3.557	3	110.2253	3.557	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(CN[6]O)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(CN[6]O)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	109.9360	0.000	1	112.9735	18.453	2	111.9428	7.602	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(CN[6]O)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(CN[6]O)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	116.0110	0.000	1	112.9735	18.453	2	111.9428	7.602	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<2>,1|C<3>,1|H<1>}	111.1390	0.000	1	110.9120	0.103	2	111.9428	7.602	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCFF)(H)	C(CC[6a]2H)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	110.6850	0.000	1	110.9120	0.103	2	111.9428	7.602	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|C<4>}	112.2755	0.867	4	112.2755	0.752	4	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6]C)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6]C)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	112.7710	0.000	1	112.7710	0.000	1	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.5630	0.000	1	111.5630	0.000	1	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|Br<1>,1|C<3>,1|H<1>}	111.5990	0.000	1	111.5990	0.000	1	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.0396	1.174	9	112.0396	1.379	9	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[6a]CH){1|C<3>,2|H<1>}	114.5750	0.000	1	114.5750	0.000	1	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	113.3560	0.000	1	113.3560	0.000	1	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CH){1|C<3>,2|H<1>}	108.3160	0.000	1	108.3160	0.000	1	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.0083	1.512	8	112.0083	2.285	8	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]N[6a]O)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CNO)(H)2	C[6a](C[6a]N[6a]O)2(CC[6a]CH){1|C<3>,1|H<1>}	112.3710	0.499	3	112.3710	0.249	3	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.4570	1.194	2	112.4570	1.425	2	112.1166	1.771	32	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>,2|C<4>}	112.9040	0.000	1	112.9040	0.000	1	112.9040	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[6a]CH){2|H<1>,3|C<3>}	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NC[6a]C)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NC[6a]C)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.2800	0.000	1	112.2800	0.000	1	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.3930	0.000	1	111.3930	0.000	1	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]2H)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.4500	0.000	1	110.4500	0.000	1	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|Cl<1>,1|C<3>,1|O<2>}	112.4530	0.000	1	112.4530	0.000	1	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.7982	1.906	5	110.7982	3.634	5	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.5953	1.669	4	112.5953	2.786	4	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCS)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCS)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	110.7945	5.730	2	110.7945	32.829	2	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.0645	6.205	2	111.0645	38.500	2	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	108.2660	0.000	1	108.2660	0.000	1	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.3057	1.077	3	114.3057	1.159	3	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]O)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NHS)(H)2	C[6a](C[6a]C[6a]O)2(CC[6a]CH){1|C<3>,2|H<1>}	111.6415	1.473	2	111.6415	2.169	2	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|Cl<1>,1|C<3>,1|H<1>}	110.4630	0.000	1	110.4630	0.000	1	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	112.6660	0.000	1	111.6893	6.371	4	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.3637	2.987	3	111.6893	6.371	4	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]O)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NOO)(H)2	C[6a](C[6a]C[6a]O)2(CC[6a]CH){1|C<3>,2|H<1>}	113.2420	0.000	1	113.2420	0.000	1	111.7101	5.935	29	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(CC[6a]HN)(CCO)(F)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(CC[6a]HN)(CCO)(F)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<2>,1|C<3>,1|H<1>}	111.2810	0.000	1	111.2810	0.000	1	112.3805	2.418	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(CC[6a]HN)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	C(CC[6a]HN)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4800	0.000	1	113.4800	0.000	1	112.3805	2.418	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0735	1.771	2	113.0735	3.138	2	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	112.3940	0.000	1	112.3940	0.000	1	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.8540	0.000	1	108.8540	0.000	1	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]F)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]F)2(CCHN){1|C<3>,2|H<1>}	111.1370	0.000	1	111.1370	0.000	1	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.0480	0.000	1	110.0480	0.000	1	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.5440	0.000	1	110.5440	0.000	1	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.0925	1.010	2	110.0925	1.021	2	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.4660	0.163	2	110.4660	0.026	2	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,1|H<1>,1|O<2>}	111.3580	2.053	2	111.3580	4.217	2	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.6380	0.978	5	111.6380	0.956	5	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.5855	1.100	2	109.5855	1.209	2	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7120	0.000	1	111.7120	0.000	1	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5220	0.000	1	111.5220	0.000	1	111.0705	1.852	22	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrCH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrCH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	114.4900	0.000	1	114.4900	0.000	1	114.4900	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	113.9500	0.000	1	113.7600	0.072	2	113.7618	0.116	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|Cl<1>,1|C<3>,1|H<1>}	113.5700	0.000	1	113.7600	0.072	2	113.7618	0.116	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CC[6a]N[5]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHH)(H)	C(CC[6a]N[5]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,1|C<4>,1|H<1>}	113.7635	0.524	2	113.7635	0.275	2	113.7618	0.116	4	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:C[6a]-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]FH)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]FH)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	111.7650	0.107	2	111.7650	0.012	2	111.7650	0.012	2	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-3:C-4:H-1:	C-4:P-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2)(CHHP)(H)	C(CC[6a]HP)(PC[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2)(CHHP)(H)	C(CC[6a]HP)(PC[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	113.0753	0.621	3	113.0753	0.386	3	113.0753	0.386	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:S-3:C-4:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]Ru)(CHHS)(H)	C(CC[6a]HS)(SC[6a]Ru)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a]Ru)(CHHS)(H)	C(CC[6a]HS)(SC[6a]Ru)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	117.0400	0.000	1	117.0400	0.000	1	117.0400	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCFF)(H)	C(CC[6a]N[5]H)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCFF)(H)	C(CC[6a]N[5]H)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	113.8050	0.000	1	113.8050	0.000	1	113.8050	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[5]CH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[5]CH){1|C<3>,2|H<1>}	111.5853	1.090	3	111.5853	1.189	3	112.2720	3.064	17	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	112.4191	1.859	14	112.4191	3.457	14	112.2720	3.064	17	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]N[5]H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]N[5]H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	112.4420	0.000	1	112.4420	0.000	1	112.4420	0.000	1	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	111.8655	0.172	2	111.8655	0.030	2	112.1907	0.332	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	112.8410	0.000	1	112.8410	0.000	1	112.1907	0.332	3	111.8262	3.868	184	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	110.2160	0.000	1	110.2160	0.000	1	110.2160	0.000	1	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	110.7380	0.000	1	112.4305	5.729	2	112.3315	3.124	4	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.1230	0.000	1	112.4305	5.729	2	112.3315	3.124	4	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.2325	1.899	2	112.2325	3.605	2	112.3315	3.124	4	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CNO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CNO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	115.6070	0.000	1	115.6070	0.000	1	112.4180	20.339	2	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	109.2290	0.000	1	109.2290	0.000	1	112.4180	20.339	2	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(CC[6a]HN)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(CC[6a]HN)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8640	0.000	1	112.8640	0.000	1	112.3599	1.014	7	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(CC[6a]HN)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	C(CC[6a]HN)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4600	0.000	1	113.4600	0.000	1	112.3599	1.014	7	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CC[6a]HN)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CC[6a]HN)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7190	1.557	2	112.7190	2.424	2	112.3599	1.014	7	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CC[6a]HN)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CC[6a]HN)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8880	0.000	1	111.8880	0.000	1	112.3599	1.014	7	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CC[6a]HN)(COO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	C(CC[6a]HN)(COO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4345	0.023	2	111.4345	0.001	2	112.3599	1.014	7	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C[6a]-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NP)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NP)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	112.2410	0.000	1	112.2410	0.000	1	112.2410	0.000	1	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCHO)(H)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCHO)(H)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]HO)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]HO)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	110.6357	0.367	3	110.6357	0.134	3	110.6357	0.134	3	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:N[6a]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[6a]H)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[6a]CH)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[6a]H)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[6a]CH){1|C<3>,2|H<1>}	116.3530	0.000	1	116.3530	0.000	1	116.3530	0.000	1	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:S-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	C(CC[6a]HS)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a]O)(CCHO)(H)	C(CC[6a]HS)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	116.1490	0.000	1	116.1490	0.000	1	116.1490	0.000	1	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	113.3570	0.000	1	113.3570	0.000	1	113.0490	0.190	2	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	112.7410	0.000	1	112.7410	0.000	1	113.0490	0.190	2	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:2:1:	3:3:4:	N[6]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(CC[6a]HO)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(CC[6a]HO)(H)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	116.1255	0.308	2	116.1255	0.095	2	116.1255	0.095	2	112.7956	4.476	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5a]CH){1|C<3>,1|C<4>,1|H<1>}	109.9380	0.532	2	109.9380	0.283	2	109.9380	0.283	2	109.9380	0.283	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[5]H)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[5]H)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH){1|C<3>,2|H<1>}	113.7790	0.000	1	113.7790	0.000	1	113.7790	0.000	1	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.3320	0.106	3	112.3320	0.011	3	112.3320	0.011	3	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH){1|Cl<1>,1|C<3>,1|H<1>}	113.2680	0.000	1	113.2680	0.000	1	112.4720	1.813	5	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.8950	0.000	1	112.8950	0.000	1	112.4720	1.813	5	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.8485	1.505	2	112.8485	2.266	2	112.4720	1.813	5	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	110.5000	0.000	1	110.5000	0.000	1	112.4720	1.813	5	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.4595	1.908	2	111.4595	3.642	2	111.4595	3.642	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	111.8360	0.000	1	111.8360	0.000	1	111.3865	0.404	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	110.9370	0.000	1	110.9370	0.000	1	111.3865	0.404	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	113.5300	0.000	1	113.5300	0.000	1	111.6415	7.133	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	109.7530	0.000	1	109.7530	0.000	1	111.6415	7.133	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	113.3680	0.000	1	113.3680	0.000	1	113.3680	0.000	1	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[5]CH)(H)	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[5]CH)(H)	C(CC[5a]C[6a]H)(N[5]C[5]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	112.3750	0.000	1	112.3750	0.000	1	112.3750	0.000	1	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:H-1:	C-4:B[5]-3:B[5]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]2H)(H)	C(CC[6a]B[5]H)(B[5]O[5]2)2(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]2H)(H)	C(CC[6a]B[5]H)(B[5]O[5]2)2(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH){1|C<3>,2|H<1>}	113.4340	0.000	1	113.4340	0.000	1	113.4340	0.000	1	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]2H)(H)	C(CC[6a]B[5]H)(C[6a]C[6a]2)2(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]2H)(H)	C(CC[6a]B[5]H)(C[6a]C[6a]2)2(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH){1|C<3>,2|H<1>}	112.1125	1.029	2	112.1125	1.059	2	112.1125	1.059	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCCH)(H)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCCH)(H)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.0340	0.000	1	110.0340	0.000	1	110.0340	0.000	1	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|Br<1>,1|C<3>,1|H<1>}	113.2730	0.000	1	113.2560	0.001	2	112.2649	2.689	8	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	113.2390	0.000	1	113.2560	0.001	2	112.2649	2.689	8	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.5823	2.153	4	111.5823	4.633	4	112.2649	2.689	8	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.6390	0.902	2	112.6390	0.814	2	112.2649	2.689	8	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.1305	3.847	2	112.1305	14.802	2	112.1200	4.096	10	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|F<1>}	111.0230	0.000	1	111.6110	3.109	6	112.1200	4.096	10	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.7286	1.945	5	111.6110	3.109	6	112.1200	4.096	10	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|Br<1>,1|C<3>,1|H<1>}	113.2120	0.000	1	113.6365	0.360	2	112.1200	4.096	10	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	114.0610	0.000	1	113.6365	0.360	2	112.1200	4.096	10	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(COO)2(H)	C[6a](C[6a]C[6a]Cl)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(COO)2(H)	C[6a](C[6a]C[6a]Cl)2(CCHN){1|C<3>,2|H<1>}	116.4370	0.000	1	116.4370	0.000	1	114.1000	10.923	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|N<3>}	111.7630	0.000	1	111.7630	0.000	1	114.1000	10.923	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	110.1318	0.881	6	110.1318	0.777	6	110.1318	0.777	6	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:N[6]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCCH)(H)	C(CC[6a]N[6]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCCH)(H)	C(CC[6a]N[6]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	112.0840	0.000	1	112.0840	0.000	1	112.0840	0.000	1	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	113.0150	1.459	3	113.0150	2.129	3	113.0150	2.129	3	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5a]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	112.2097	1.528	3	112.2097	2.335	3	112.2097	2.335	3	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	116.0450	0.059	2	116.0450	0.004	2	116.0450	0.004	2	112.2090	3.219	56	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:2:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CC[5a]C[6a]H)(COO)2(OH)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CC[5a]C[6a]H)(COO)2(OH)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.3300	0.000	1	111.3300	0.000	1	111.3300	0.000	1	112.7808	2.577	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(COO)2(OC)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(COO)2(OC)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	114.7935	0.197	2	114.7935	0.039	2	113.2305	3.284	4	112.7808	2.577	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(COO)2(OC)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(COO)2(OC)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.6675	0.202	2	111.6675	0.041	2	113.2305	3.284	4	112.7808	2.577	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:2:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CC[6a]N[5a]H)(COO)2(OH)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CC[6a]N[5a]H)(COO)2(OH)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	112.4330	0.000	1	112.4330	0.000	1	112.4330	0.000	1	112.7808	2.577	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:3:3:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCN)(H)	C(CC[5a]C[6a]H)(COO)2(NHH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCN)(H)	C(CC[5a]C[6a]H)(COO)2(NHH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	111.0985	0.677	2	111.0985	0.458	2	111.0985	0.458	2	111.0985	0.458	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.3220	0.000	1	111.3220	0.000	1	113.1770	3.858	4	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	115.8690	0.000	1	115.8690	0.000	1	113.1770	3.858	4	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|Br<1>,1|C<3>,1|H<1>}	112.2410	0.000	1	112.2410	0.000	1	113.1770	3.858	4	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	113.2760	0.000	1	113.2760	0.000	1	113.1770	3.858	4	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]O)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.0470	1.472	2	113.0470	2.167	2	112.2490	1.705	4	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.4510	0.634	2	111.4510	0.401	2	112.2490	1.705	4	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CC[6a]C)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN){1|C<3>,1|H<1>}	110.9050	0.000	1	110.9050	0.000	1	111.0730	0.918	3	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1570	1.339	2	111.1570	1.794	2	111.0730	0.918	3	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:N-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(CCHN)(H)	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(CCHN)(H)	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	109.8750	0.000	1	109.8750	0.000	1	109.8750	0.000	1	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:P-3:C-4:H-1:	C-4:N-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2)(CCHN)(H)	C(CC[6a]HP)(NFeC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2)(CCHN)(H)	C(CC[6a]HP)(NFeC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	111.1705	1.312	2	111.1705	1.721	2	111.1705	1.721	2	112.1187	2.948	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:2:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-4:C-2:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CC[6a]CH)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CC[6a]CH){2|H<1>,3|C<3>}	111.5940	0.000	1	111.5940	0.000	1	111.5940	0.000	1	111.5940	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:3:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C[6]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6]CC)(H)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6]CC)(H)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	114.0760	0.000	1	114.0760	0.000	1	114.0760	0.000	1	114.0760	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:3:4:4:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	116.6930	0.000	1	116.6930	0.000	1	116.6930	0.000	1	116.6930	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	2:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(CC[6a]CH)	C(C[6a]C[6a]O[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(CC[6a]CH){1|O<1>,2|C<3>}	115.5410	0.000	1	115.5410	0.000	1	115.5410	0.000	1	111.9555	25.712	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	2:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CCHN)	C(C[6a]N[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CCHN){1|O<1>,4|C<3>}	108.3700	0.000	1	108.3700	0.000	1	108.3700	0.000	1	111.9555	25.712	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH){1|C<3>,2|H<1>}	112.6103	2.016	4	112.6103	4.065	4	112.6103	4.065	4	112.6103	4.065	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[5]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[5]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	108.2180	0.000	1	108.2180	0.000	1	108.2180	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(CHHS)(H)	C(CC[6a]C[5]H)(SFOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(CHHS)(H)	C(CC[6a]C[5]H)(SFOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.8580	0.000	1	114.8580	0.000	1	114.8580	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.8640	0.000	1	111.8640	0.000	1	114.2696	1.845	5	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	114.6110	0.000	1	114.6110	0.000	1	114.2696	1.845	5	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	114.7870	0.000	1	114.7870	0.000	1	114.2696	1.845	5	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	115.1190	0.000	1	115.1190	0.000	1	114.2696	1.845	5	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	114.9670	0.000	1	114.9670	0.000	1	114.2696	1.845	5	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,1|H<1>,1|N<3>}	107.6210	0.000	1	107.6210	0.000	1	106.7615	1.477	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(CC[5a]CH){1|C<3>,1|H<1>,1|N<3>}	105.9020	0.000	1	105.9020	0.000	1	106.7615	1.477	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|Cl<1>,1|C<3>,1|H<1>}	112.5030	0.000	1	112.5030	0.000	1	112.7740	0.147	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	113.0450	0.000	1	113.0450	0.000	1	112.7740	0.147	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[6a]B[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CB[5]CH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[6a]B[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CB[5]CH){1|C<3>,2|H<1>}	112.8270	0.000	1	112.8270	0.000	1	112.8270	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	110.9850	0.000	1	110.9850	0.000	1	110.9850	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(CC[6a]CH)(CC[5]CC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C(CC[6a]CH)(CC[5]CC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4940	0.000	1	110.4940	0.000	1	111.7480	0.867	6	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1400	0.000	1	111.1400	0.000	1	111.7480	0.867	6	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6830	0.000	1	111.6830	0.000	1	111.7480	0.867	6	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7040	0.000	1	112.7040	0.000	1	111.7480	0.867	6	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	112.2335	1.001	2	112.2335	1.001	2	111.7480	0.867	6	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C(CC[6a]CH)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C(CC[6a]CH)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.0590	0.000	1	108.0590	0.000	1	108.0590	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.2860	0.000	1	113.2860	0.000	1	113.2860	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH){1|C<3>,2|H<1>}	111.2470	0.000	1	111.2470	0.000	1	111.2470	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[5a]-3:C-4:H-1:	C-4:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[5a]CH)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]C[6a]H)(C[6]C[6]2H)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[5a]CH){2|H<1>,3|C<3>}	109.2520	0.000	1	109.2520	0.000	1	109.2520	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[5a]-3:C-4:H-1:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(H)	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]H)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[5a]CH)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(H)	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]H)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[5a]CH){2|H<1>,3|C<3>}	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	114.9470	0.000	1	114.9470	0.000	1	113.1895	2.786	12	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|C<4>,1|O<2>}	111.2520	1.854	2	111.2520	3.437	2	113.1895	2.786	12	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	114.8400	0.000	1	114.8400	0.000	1	113.1895	2.786	12	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	115.9320	0.000	1	115.9320	0.000	1	113.1895	2.786	12	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	112.1923	1.213	3	112.8644	0.938	7	113.1895	2.786	12	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,2|C<4>}	113.3685	0.324	4	112.8644	0.938	7	113.1895	2.786	12	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)(H)	C(CC[6a]C[6]H)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)(H)	C(CC[6a]C[6]H)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:P-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CFFP)(H)	C(CC[6a]C[6]H)(PC[6a]3)(F)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CFFP)(H)	C(CC[6a]C[6]H)(PC[6a]3)(F)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCFF)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCFF)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){1|N<2>,2|C<3>,2|H<1>}	111.7010	0.000	1	111.7010	0.000	1	111.6955	0.000	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CC[6a]CH){1|C<4>,1|F<1>,3|C<3>}	111.6900	0.000	1	111.6900	0.000	1	111.6955	0.000	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.6180	0.000	1	112.6180	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	112.4590	0.000	1	112.4590	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|I<1>}	113.5182	1.144	4	113.5182	1.308	4	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.8490	0.754	2	112.8490	0.568	2	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	115.1315	0.795	24	114.7998	1.520	27	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	112.1467	0.786	3	114.7998	1.520	27	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	107.7350	0.000	1	107.7350	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|Br<1>,1|C<3>,1|C<4>}	112.8473	1.343	23	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<2>,1|C<3>,1|C<4>}	114.2620	0.878	8	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	112.7546	1.402	84	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|I<1>}	113.7438	0.766	8	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|O<2>}	112.6334	1.140	68	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|C<4>}	113.4170	1.038	72	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<4>,2|C<3>}	109.0343	1.284	4	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|Cl<1>,1|C<3>,1|H<1>}	112.2380	0.010	2	112.9242	1.820	269	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.3573	1.932	6	112.3573	3.732	6	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	110.8700	0.953	2	110.8700	0.909	2	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.4810	0.419	2	110.4810	0.175	2	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	111.7407	2.711	32	111.7407	7.352	32	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]CH){2|C<3>}	113.9650	0.000	1	113.9650	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	113.3224	1.605	16	113.0355	3.422	23	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	111.9180	3.833	2	113.0355	3.422	23	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	112.5644	2.063	5	113.0355	3.422	23	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,2|H<1>}	113.8930	0.000	1	113.8930	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>}	115.0995	0.824	2	115.0020	0.368	3	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|N<3>,1|S<2>,3|H<1>}	114.8070	0.000	1	115.0020	0.368	3	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	113.7440	0.000	1	114.8490	0.916	3	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,2|H<1>}	115.4015	0.005	2	114.8490	0.916	3	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|Br<1>,1|C<3>,1|C<4>}	112.9743	0.883	47	112.6396	1.976	222	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	112.4565	1.991	80	112.6396	1.976	222	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|O<2>}	112.7099	0.965	24	112.6396	1.976	222	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|C<4>}	112.6005	0.911	71	112.6396	1.976	222	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	112.7103	2.155	4	112.6265	2.496	8	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.5427	1.077	4	112.6265	2.496	8	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){1|C<4>,2|C<3>,2|H<1>}	114.1990	0.785	2	114.2133	0.309	3	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CH3)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>,2|C<4>}	114.2420	0.000	1	114.2133	0.309	3	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	113.3690	0.000	1	113.3690	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.6392	0.872	5	111.6392	0.760	5	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHO)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHO)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	111.9940	0.000	1	111.9940	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHH)(H)	C(CC[6a]2H)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.9120	0.000	1	112.9120	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.5370	1.249	4	112.5370	1.560	4	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]O[6a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]2H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	117.2960	0.000	1	117.2960	0.000	1	112.8400	2.545	624	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCuHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHN)(H)	C(CC[6a]2H)(NCuHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.9475	2.080	2	110.9475	4.325	2	110.9475	4.325	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHS)(H)	C(CC[6a]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHS)(H)	C(CC[6a]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	110.5700	0.000	1	111.9850	4.004	2	111.9850	4.004	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHS)(H)	C(CC[6a]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CHHS)(H)	C(CC[6a]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.4000	0.000	1	111.9850	4.004	2	111.9850	4.004	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]N[6])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]N[6])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	111.4260	0.000	1	111.4260	0.000	1	112.1745	1.121	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]N[6])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]N[6])(CC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.9230	0.000	1	112.9230	0.000	1	112.1745	1.121	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[5a,6a]C[6a])(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CCHN){1|H<1>,3|C<3>}	111.5050	0.481	2	111.5050	0.231	2	111.5050	0.231	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]H)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6]H)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7715	0.477	2	111.7715	0.228	2	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]Zn)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NC[6]Zn)(CCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	111.1530	1.765	2	111.1530	3.115	2	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(CC[6a]HN)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(CC[6a]HN)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.3250	0.000	1	110.3250	0.000	1	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(CC[6a]HN)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(CC[6a]HN)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.2730	0.000	1	115.2730	0.000	1	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1958	1.392	4	111.1958	1.937	4	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.1550	0.000	1	110.1550	0.000	1	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCHO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCHO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	110.7915	3.113	2	110.7915	9.693	2	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN){1|C<3>,1|H<1>}	108.0750	0.000	1	108.0750	0.000	1	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|O<2>}	112.2550	0.000	1	112.2550	0.000	1	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.2450	0.000	1	114.2450	0.000	1	111.4089	3.849	16	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]Ni)(CHHP)(H)	C(PC[6a]2Ni)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]Ni)(CHHP)(H)	C(PC[6a]2Ni)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(H)	C(CC[6a]N[5]H)(C[5]C[5]2Fe)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(H)	C(CC[6a]N[5]H)(C[5]C[5]2Fe)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	114.6430	0.000	1	114.6430	0.000	1	113.0185	5.278	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(H)	C(CC[6a]N[5]H)(C[5]C[5]2Mo)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(H)	C(CC[6a]N[5]H)(C[5]C[5]2Mo)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	111.3940	0.000	1	111.3940	0.000	1	113.0185	5.278	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CHHS)(H)	C(CC[6a]N[5]H)(SCOO)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CHHS)(H)	C(CC[6a]N[5]H)(SCOO)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,1|H<1>,1|O<2>}	113.2918	1.591	5	113.2918	2.532	5	113.2918	2.532	5	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CH3)(H)(I)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CH3)(H)(I)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	116.7690	0.000	1	116.7690	0.000	1	116.7690	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH){1|C<3>,2|H<1>}	116.2520	0.000	1	116.2520	0.000	1	116.2520	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]N[5]H)(NNiCH)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]N[5]H)(NNiCH)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	110.4605	1.105	2	110.4605	1.221	2	110.4605	1.221	2	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CHHO)(H)(I)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CHHO)(H)(I)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	118.5430	0.000	1	118.5430	0.000	1	118.5430	0.000	1	112.7613	2.899	701	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(CHHN)(NS)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(CHHN)(NS)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:H-1:	C-4:C-4:Se-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CSeCH)(H)	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CSeCH)(H)	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH){1|C<3>,2|H<1>}	110.3420	0.000	1	110.3420	0.000	1	110.3420	0.000	1	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHO)(H)	C(CC[6a]C[6]H)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHO)(H)	C(CC[6a]C[6]H)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	110.8540	0.000	1	110.8540	0.000	1	110.8540	0.000	1	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.6525	0.312	2	113.6525	0.097	2	112.4043	5.009	10	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.5933	1.678	6	111.5933	2.816	6	112.4043	5.009	10	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	116.8320	0.000	1	116.8320	0.000	1	112.4043	5.009	10	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHO)(H)	C(CC[6a]2H)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.3460	0.000	1	110.3460	0.000	1	112.4043	5.009	10	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HO)(H)	C(C[6]C[6]2H)(CC[6a]2H)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC[6]HO)(H)	C(C[6]C[6]2H)(CC[6a]2H)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	111.9845	0.571	2	111.9845	0.326	2	111.9845	0.326	2	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CC[6a]HN)(CN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CC[6a]HN)(CN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	108.7010	0.000	1	108.7010	0.000	1	108.7010	0.000	1	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHO)(H)	C(CC[6a]N[5]H)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCHO)(H)	C(CC[6a]N[5]H)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	113.3890	0.000	1	113.3890	0.000	1	113.3890	0.000	1	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:S-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[3x6]Pd)(CCHO)(H)	C(CC[6a]HS)(CHHO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[3x6]Pd)(CCHO)(H)	C(CC[6a]HS)(CHHO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	110.4120	0.000	1	110.4120	0.000	1	110.4120	0.000	1	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:2:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	113.5480	0.000	1	113.5480	0.000	1	113.5480	0.000	1	112.0344	3.931	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	115.2960	0.250	3	115.2960	0.062	3	115.2960	0.062	3	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CCCH)(H)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCCH)(H)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CB[5]CH){1|C<3>,2|H<1>}	112.6765	0.006	2	112.6765	0.000	2	112.6765	0.000	2	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCCH)(H)	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCCH)(H)	C(CC[6a]C[6]H)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.9750	0.000	1	111.9750	0.000	1	111.9750	0.000	1	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHN)(H)	C(CC[6a]C[6]H)(CHHO)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCHN)(H)	C(CC[6a]C[6]H)(CHHO)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.5270	0.556	2	111.5270	0.309	2	111.5270	0.309	2	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	112.4173	2.057	3	112.5170	5.435	6	113.0301	4.042	10	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.6167	3.054	3	112.5170	5.435	6	113.0301	4.042	10	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.7998	1.323	4	113.7998	1.751	4	113.0301	4.042	10	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.5670	0.000	1	114.5670	0.000	1	114.4415	0.032	2	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]O)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]O)2(CC[6a]CH){1|C<3>,2|H<1>}	114.3160	0.000	1	114.3160	0.000	1	114.4415	0.032	2	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHN)(H)	C(CC[6a]2H)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.1310	1.260	2	110.1310	1.588	2	110.1310	1.588	2	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1970	0.000	1	112.1970	0.000	1	114.4927	3.953	3	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.6405	0.040	2	115.6405	0.002	2	114.4927	3.953	3	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCHN)(H)	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]C)(CCHN)(H)	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.9090	0.000	1	114.9090	0.000	1	113.2420	2.126	3	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHN)(H)	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHN)(H)	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.4085	0.289	2	112.4085	0.084	2	113.2420	2.126	3	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:N-3:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CClCN)(H)	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CClCN)(H)	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	116.2860	0.000	1	116.2860	0.000	1	116.2860	0.000	1	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	113.3160	0.000	1	113.3160	0.000	1	113.3160	0.000	1	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	115.0590	0.000	1	115.0590	0.000	1	113.9532	0.674	4	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	113.5847	0.442	3	113.5847	0.195	3	113.9532	0.674	4	113.3085	3.385	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:3:	3:2:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CH){1|C<3>,2|H<1>}	112.2750	0.000	1	112.2750	0.000	1	112.2750	0.000	1	112.2750	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]2H)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.4050	0.000	1	113.4050	0.000	1	113.4050	0.000	1	114.2498	1.102	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC[6a]HN)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC[6a]HN)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.0805	0.739	2	115.0805	0.546	2	114.5313	1.178	3	114.2498	1.102	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC[6a]HN)(CC[5]HH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	C(CC[6a]HN)(CC[5]HH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4330	0.000	1	113.4330	0.000	1	114.5313	1.178	3	114.2498	1.102	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(CC3)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(CC3)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	110.0620	0.000	1	110.0620	0.000	1	110.0470	0.000	2	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(CCHH)2(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(CCHH)2(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	110.0320	0.000	1	110.0320	0.000	1	110.0470	0.000	2	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.1330	0.000	1	115.1330	0.000	1	115.1330	0.000	1	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(C[6]C[6]2)(CCCH)(H)	C(CC[6a]C[6]H)(CH3)2(H)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6,6a]C[6a])(C[6]C[6]2)(CCCH)(H)	C(CC[6a]C[6]H)(CH3)2(H)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CC[6]CH){2|C<3>,2|C<4>}	116.0900	0.554	2	116.0900	0.307	2	116.0900	0.307	2	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCH)(H)	C(CC[6a]2H)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|C<4>}	113.5730	0.337	2	113.5730	0.113	2	113.5730	0.113	2	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-4:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	110.4555	0.739	2	110.4555	0.546	2	110.4555	0.546	2	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.9610	0.335	2	113.9610	0.112	2	113.2849	9.822	8	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	109.6380	0.000	1	109.6380	0.000	1	113.2849	9.822	8	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	115.9650	2.589	3	115.9650	6.705	3	113.2849	9.822	8	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCHS)(H)	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	110.4120	1.721	2	110.4120	2.962	2	113.2849	9.822	8	113.0437	7.814	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:2:	3:2:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(CCCO)(H)	C(CC[6a]N[5a]H)(CH3)2(OH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CN[5a]CH)	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(CCCO)(H)	C(CC[6a]N[5a]H)(CH3)2(OH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CN[5a]CH){1|C<3>,1|H<1>,1|O<2>}	113.3530	0.000	1	113.3530	0.000	1	113.3530	0.000	1	113.3530	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)2(CN)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)2(CN)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|C<4>}	115.2570	0.000	1	115.2570	0.000	1	115.4305	0.060	2	114.8241	5.212	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)2(CN)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)2(CN)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	115.6040	0.000	1	115.6040	0.000	1	115.4305	0.060	2	114.8241	5.212	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(CH3)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(CH3)2(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	115.6260	0.000	1	115.6260	0.000	1	114.6220	7.088	6	114.8241	5.212	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(CH3)2(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)(CH3)2(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	110.3040	0.000	1	110.3040	0.000	1	114.6220	7.088	6	114.8241	5.212	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)2(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CCCO)(H)	C(CC[6a]2H)2(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	115.4505	2.085	4	115.4505	4.347	4	114.6220	7.088	6	114.8241	5.212	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:3:	3:3:4:	C[5]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCCN)(H)	C(CC[6a]C[5]H)(CH3)2(NOO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCCN)(H)	C(CC[6a]C[5]H)(CH3)2(NOO)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.3840	1.305	4	112.3840	1.702	4	112.3840	1.702	4	113.3577	2.340	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.7195	0.251	2	114.7195	0.063	2	114.7195	0.063	2	113.3577	2.340	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:3:	3:3:4:	C[6a]-3:N-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.5290	0.000	1	114.5290	0.000	1	114.5290	0.000	1	113.3577	2.340	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CC3)(H)	C(CC[6a]C[6]H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CC3)(H)	C(CC[6a]C[6]H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	115.9990	0.000	1	115.9990	0.000	1	115.9990	0.000	1	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a,6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a,6a]H)(CC[6a]CH){5|C<3>}	116.3160	0.000	1	116.3160	0.000	1	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC[6a]CH){1|N<2>,2|C<3>,2|H<1>}	119.2210	0.000	1	119.2210	0.000	1	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	115.6735	1.703	2	116.4758	1.955	4	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	117.2780	0.624	2	116.4758	1.955	4	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|Br<1>,1|C<3>,1|H<1>}	115.0935	2.354	2	114.7837	2.206	4	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CH3)3	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	114.4740	0.833	2	114.7837	2.206	4	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CHHO)(CH3)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CHHO)(CH3)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	116.4430	0.000	1	114.9675	4.354	2	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CHHO)(CH3)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)2(CC3)(H)	C(CC[6a]2H)(CHHO)(CH3)2	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	113.4920	0.000	1	114.9675	4.354	2	115.8758	3.280	12	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]CH)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]CH){2|H<1>,3|C<3>}	115.2503	1.670	6	115.2503	2.788	6	115.8607	3.656	8	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]P[5])(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]CH)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]P[5])(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]CH){2|H<1>,3|C<3>}	117.6920	1.648	2	117.6920	2.714	2	115.8607	3.656	8	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]CH){1|C<3>,2|H<1>}	116.0145	0.810	10	116.0145	0.657	10	115.8948	0.440	16	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH){1|C<3>,2|H<1>}	115.6543	0.229	4	115.6952	0.061	6	115.8948	0.440	16	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC3)(H)	C(CC[6a]N[5]H)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH){1|H<1>,2|C<3>}	115.7770	0.355	2	115.6952	0.061	6	115.8948	0.440	16	115.8841	1.897	37	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5]2H)(OMo)	C(N[5]C[5]N[5])2(CC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CN[5]2H)(OMo)	C(N[5]C[5]N[5])2(CC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	109.0470	1.797	14	109.0470	3.230	14	109.2214	3.484	16	109.2099	3.292	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5]2H)(OW)	C(N[5]C[5]N[5])2(CC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CN[5]2H)(OW)	C(N[5]C[5]N[5])2(CC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.4425	2.620	2	110.4425	6.864	2	109.2214	3.484	16	109.2099	3.292	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	N[5a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5a]2H)(OH)	C(N[5a]C[5a]N[5a])2(CC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CN[5a]2H)(OH)	C(N[5a]C[5a]N[5a])2(CC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	109.1180	1.919	2	109.1180	3.683	2	109.1180	3.683	2	109.2099	3.292	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CO){2|H<1>,3|C<3>}	115.4845	0.401	2	115.4845	0.161	2	115.4845	0.161	2	111.8466	8.793	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	107.6385	0.950	2	107.6385	0.902	2	111.4424	8.088	18	111.8466	8.793	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	115.8860	0.000	1	115.8860	0.000	1	111.4424	8.088	18	111.8466	8.793	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	114.9150	0.000	1	114.9150	0.000	1	111.4424	8.088	18	111.8466	8.793	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,1|C<4>,1|H<1>}	109.4410	0.000	1	111.4204	5.834	14	111.4424	8.088	18	111.8466	8.793	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:3:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C(C[6a]C[6a]2)2(CC[6a]2O)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.5727	2.443	13	111.4204	5.834	14	111.4424	8.088	18	111.8466	8.793	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(OMo)	C(C[6]C[6]N[6])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6]HH)(OMo)	C(C[6]C[6]N[6])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	112.2530	1.438	2	112.2530	2.069	2	110.5932	6.152	42	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(ORu)	C(C[6]C[6]N[6])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6]HH)(ORu)	C(C[6]C[6]N[6])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.5102	2.503	40	110.5102	6.266	40	110.5932	6.152	42	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.9347	1.522	3	111.0387	4.754	4	110.6529	5.809	14	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|N<2>,2|H<1>}	108.3510	0.000	1	111.0387	4.754	4	110.6529	5.809	14	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.4986	2.591	10	110.4986	6.714	10	110.6529	5.809	14	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5a]HH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CN[5a]HH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.6300	1.059	2	110.6300	1.122	2	110.6300	1.122	2	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(SCo)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CC[6]HH)(SCo)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	110.1273	1.325	4	110.1273	1.755	4	109.9482	4.230	22	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(SCu)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CC[6]HH)(SCu)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	109.9453	1.645	4	109.9453	2.705	4	109.9482	4.230	22	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(SMo)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CC[6]HH)(SMo)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	110.4802	2.468	6	110.4802	6.090	6	109.9482	4.230	22	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(SV)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CC[6]HH)(SV)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	109.4048	3.372	4	109.4048	11.371	4	109.9482	4.230	22	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HH)(SZn)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CC[6]HH)(SZn)	C(C[6]C[6]N[6])(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	109.5178	1.542	4	109.5178	2.379	4	109.9482	4.230	22	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C(C[6a]C[6a]2)(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C(C[6a]C[6a]2)(CC[6a]2S)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	110.7820	1.003	2	110.7820	1.005	2	110.7820	1.005	2	110.4359	5.258	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6]HO)(OH)	C(C[6]C[6]2)(CC[6a]2O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6]HO)(OH)	C(C[6]C[6]2)(CC[6a]2O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.7325	1.534	2	110.7325	2.352	2	110.7325	2.352	2	111.0323	0.952	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.1322	0.902	6	111.1322	0.814	6	111.1322	0.814	6	111.0323	0.952	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HS)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]HS)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.0060	0.445	2	111.0060	0.198	2	111.0060	0.198	2	110.7330	5.167	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HS)(SPt)	C(C[6a]C[6a]2)(CC[6a]2S)(SC[6a]Pt)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CC[6a]HS)(SPt)	C(C[6a]C[6a]2)(CC[6a]2S)(SC[6a]Pt)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	110.4600	3.874	2	110.4600	15.004	2	110.4600	15.004	2	110.7330	5.167	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	112.2185	1.654	2	112.2185	2.735	2	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	110.4167	3.166	3	110.4167	10.023	3	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,1|H<1>,1|O<2>}	113.2640	0.486	2	111.5818	4.669	39	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.4290	2.227	35	111.5818	4.669	39	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|N<2>,2|H<1>}	112.5745	0.231	2	111.5818	4.669	39	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.6175	3.555	2	110.6175	12.635	2	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CSiHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CSiHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.1390	2.517	2	111.1390	6.337	2	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OP)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OP)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	115.0160	0.000	1	113.5890	4.073	2	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CH)(OP)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CH)(OP)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|N<2>,2|H<1>}	112.1620	0.000	1	113.5890	4.073	2	111.5614	4.866	50	111.5614	4.866	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	113.3115	3.747	2	113.3115	14.040	2	112.4252	6.377	6	112.4252	6.377	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,1|C<4>,1|H<1>}	111.4365	1.856	2	111.9820	5.163	4	112.4252	6.377	6	112.4252	6.377	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	3:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	112.5275	3.294	2	111.9820	5.163	4	112.4252	6.377	6	112.4252	6.377	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(OC)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CO)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(OC)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CO){1|C<3>,2|H<1>}	109.2730	0.000	1	109.2730	0.000	1	109.2730	0.000	1	109.2730	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	C(CC[6a]C[5]O)(F)3	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CF3)(OH)	C(CC[6a]C[5]O)(F)3	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	108.4450	0.000	1	108.4450	0.000	1	108.4450	0.000	1	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(CC)	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(CC)	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5a]CC){1|C<3>,2|H<1>}	112.4450	0.000	1	112.4450	0.000	1	112.4450	0.000	1	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:O-2:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	C(CC[5a]C[6a]O)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	C(CC[5a]C[6a]O)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CO){1|C<3>,2|H<1>}	105.9570	0.000	1	105.9570	0.000	1	105.9570	0.000	1	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	C(CC[5a]C[6a]O)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	C(CC[5a]C[6a]O)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]CO){2|C<3>}	109.6930	0.000	1	109.6930	0.000	1	109.6930	0.000	1	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)(OC)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)(OC)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	114.7625	0.614	2	114.7625	0.378	2	114.7625	0.378	2	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	114.7800	0.000	1	114.7800	0.000	1	113.5840	2.861	2	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	112.3880	0.000	1	112.3880	0.000	1	113.5840	2.861	2	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.1950	0.000	1	109.1950	0.000	1	108.3035	0.343	6	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.7890	0.057	2	107.7890	0.003	2	108.3035	0.343	6	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.6900	0.000	1	108.6900	0.000	1	108.3035	0.343	6	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.1790	0.455	2	108.1790	0.207	2	108.3035	0.343	6	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CFFH)(CN)	C(CC[6a]2C)(F)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CFFH)(CN)	C(CC[6a]2C)(F)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CC){1|C<3>,2|H<1>}	112.1110	0.000	1	112.1110	0.000	1	109.8080	10.608	2	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CFFH)(CN)	C(CC[6a]2C)(F)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CFFH)(CN)	C(CC[6a]2C)(F)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	107.5050	0.000	1	107.5050	0.000	1	109.8080	10.608	2	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(NC)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CH3)(NC)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	111.5320	2.766	2	111.5320	7.652	2	111.5320	7.652	2	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CF3)(OH)	C(CC[6a]2O)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[6a]CO)	C(C[6a]C[6a]2)2(CF3)(OH)	C(CC[6a]2O)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[6a]CO){1|C<3>,2|H<1>}	109.5547	4.346	4	109.5547	18.888	4	109.5547	18.888	4	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OGa)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OGa)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	109.9350	4.312	2	109.9350	18.593	2	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]CO){2|C<3>}	112.0190	0.000	1	112.0190	0.000	1	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CC[6a]CO){1|H<1>,2|C<3>}	113.0760	0.000	1	113.0760	0.000	1	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	111.4693	1.725	3	111.4693	2.976	3	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[6a]CO){1|C<3>,2|H<1>}	111.9440	0.000	1	111.9440	0.000	1	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CO){1|C<3>,2|H<1>}	113.3880	0.226	2	113.3880	0.051	2	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OH)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	108.8375	2.730	4	108.8375	7.452	4	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OIn)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OIn)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.3310	0.912	2	110.3310	0.832	2	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(OZn)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CH3)(OZn)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.0790	3.155	2	110.0790	9.955	2	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(OC)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)(OC)	C(CC[6a]2O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	114.4480	0.000	1	114.4480	0.000	1	110.9848	6.194	19	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CF3)(OH)	C(CC[6a]N[5]O)(F)3	C[6a](C[6a]C[6a]H)2(CN[5]CO)	C(C[6a]C[6a]2)(N[5]C[5]2)(CF3)(OH)	C(CC[6a]N[5]O)(F)3	C[6a](C[6a]C[6a]H)2(CN[5]CO){1|C<3>,2|H<1>}	107.4953	0.258	3	107.4953	0.066	3	107.4953	0.066	3	110.3135	7.821	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:N-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CHHO)(NC)	C(CC[5a]C[6a]N)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CN)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CHHO)(NC)	C(CC[5a]C[6a]N)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CN){1|Br<1>,1|C<3>,1|H<1>}	112.3460	0.000	1	112.3460	0.000	1	112.3460	0.000	1	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:S-2:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C(CC[5a]C[6a]S)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CS)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C(CC[5a]C[6a]S)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CS){1|C<3>,2|O<2>}	107.2200	0.631	2	107.2200	0.398	2	107.2200	0.398	2	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CN)	C(CC[6a]2C)(CC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CN)	C(CC[6a]2C)(CC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[6a]CC){1|C<3>,2|H<1>}	111.2850	0.000	1	111.2850	0.000	1	110.1150	2.738	2	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CN)	C(CC[6a]2C)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CN)	C(CC[6a]2C)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	108.9450	0.000	1	108.9450	0.000	1	110.1150	2.738	2	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	111.3575	0.487	2	111.3575	0.237	2	111.2127	0.978	8	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.0070	1.414	4	111.0070	2.000	4	111.2127	0.978	8	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CRe)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CRe)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.4795	0.504	2	111.4795	0.254	2	111.2127	0.978	8	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHO)(SCu)	C(CC[6a]2S)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CHHO)(SCu)	C(CC[6a]2S)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	111.0205	3.795	2	111.0205	14.402	2	111.0205	14.402	2	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	C(CC[6a]CN)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	C(CC[6a]CN)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	104.2410	0.000	1	104.2410	0.000	1	104.2410	0.000	1	110.1875	6.122	16	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	C(CC[6a]CO)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	C(CC[6a]CO)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.5560	0.000	1	109.5560	0.000	1	109.5560	0.000	1	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:O-2:	C-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	C(CC[6a]C[6]O)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	C(CC[6a]C[6]O)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	110.2415	0.479	2	110.2415	0.229	2	110.2415	0.229	2	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CC)	C(CC[6a]2C)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CC)	C(CC[6a]2C)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.2180	0.016	2	110.2180	0.000	2	110.2180	0.000	2	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCFH)(OH)	C(CC[6a]2O)(CC[6a]O)(F)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCFH)(OH)	C(CC[6a]2O)(CC[6a]O)(F)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.0580	0.033	2	111.0580	0.001	2	111.0580	0.001	2	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.0275	1.459	2	111.0275	2.128	2	111.0275	2.128	2	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(OGe)	C(CC[6a]2O)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHN)(OGe)	C(CC[6a]2O)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.4260	1.896	2	110.4260	3.597	2	110.4994	1.243	10	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(OH)	C(CC[6a]2O)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHN)(OH)	C(CC[6a]2O)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.7960	0.911	4	110.7960	0.829	4	110.4994	1.243	10	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(OH)	C(CC[6a]2O)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHN)(OH)	C(CC[6a]2O)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.2395	1.221	4	110.2395	1.490	4	110.4994	1.243	10	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:S-2:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHS)(SCu)	C(CC[6a]2S)(SCuC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)2(CHHS)(SCu)	C(CC[6a]2S)(SCuC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	110.6370	0.447	2	110.6370	0.200	2	110.6370	0.200	2	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:3:1:1:	3:3:4:	N[5]-3:C[6a]-3:C-4:C-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]N[5]C)(CCH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CN[5]CC)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]N[5]C)(CCH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CN[5]CC){1|C<3>,2|H<1>}	109.4930	0.000	1	109.4930	0.000	1	109.4930	0.000	1	110.4730	0.816	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])2(CCHH)(CN)	C(CC[6a]2C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CC)	C(C[6a]C[6a]N[6a])2(CCHH)(CN)	C(CC[6a]2C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CC){1|H<1>,2|C<3>}	109.9297	1.093	8	109.9297	1.194	8	109.9297	1.194	8	110.3001	1.563	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])2(CCHH)(OC)	C(CC[6a]2O)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CO)	C(C[6a]C[6a]N[6a])2(CCHH)(OC)	C(CC[6a]2O)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CO){1|H<1>,2|C<3>}	111.7815	0.470	2	111.7815	0.221	2	111.7815	0.221	2	110.3001	1.563	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(OH)	C(CC[5a]C[6a]O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(OH)	C(CC[5a]C[6a]O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CO){1|C<3>,2|H<1>}	110.1775	0.846	2	110.1775	0.716	2	110.1775	0.716	2	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6]-3:C[6a]-3:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]C[6]C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]C[6]C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[5a]-3:C-4:O-2:	C[6,6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]O)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[5a]CO)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	C(C[6,6]C[3,6,6]C[3x6]H)(CC[5a]C[6a]O)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CC[5a]CO){2|H<1>,3|C<3>}	106.2310	0.000	1	106.2310	0.000	1	106.2310	0.000	1	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CN)	C(CC[6a]2C)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CN)	C(CC[6a]2C)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	111.9125	1.269	2	111.9125	1.611	2	111.9125	1.611	2	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(NC)	C(CC[6a]2N)(CCl2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CCHH)(NC)	C(CC[6a]2N)(CCl2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	110.6165	4.351	2	110.6165	18.930	2	110.6165	18.930	2	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	112.8909	2.945	10	112.8909	8.672	10	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CO){1|C<3>,2|H<1>}	110.6225	0.152	2	110.6225	0.023	2	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.1402	2.075	4	110.1402	4.307	4	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.3320	2.015	2	111.3320	4.061	2	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	112.2650	1.650	2	112.2650	2.724	2	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CClHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CClHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.0275	1.766	2	111.0275	3.118	2	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCo2C)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CCo2C)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CO){1|C<3>,2|H<1>}	110.6120	1.393	4	110.6120	1.941	4	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OH)	C(CC[6a]2O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.5602	1.808	4	111.5602	3.270	4	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OMg)	C(CC[6a]2O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OMg)	C(CC[6a]2O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	109.4810	2.985	4	109.4810	8.910	4	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(ONi)	C(CC[6a]2O)(CNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(ONi)	C(CC[6a]2O)(CNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.6360	0.064	2	111.6360	0.004	2	111.3847	5.493	36	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHN)(OFe)	C(CC[6a]2O)(NFeCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHN)(OFe)	C(CC[6a]2O)(NFeCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	108.4355	3.265	4	108.4355	10.661	4	108.4355	10.661	4	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHP)(OH)	C(CC[6a]2O)(PBCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHP)(OH)	C(CC[6a]2O)(PBCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.2785	0.063	2	111.2785	0.004	2	111.0105	4.555	8	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHP)(OH)	C(CC[6a]2O)(PCCS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHP)(OH)	C(CC[6a]2O)(PCCS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.4265	0.845	2	110.4265	0.714	2	111.0105	4.555	8	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHP)(OH)	C(CC[6a]2O)(PC[6a]BC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHP)(OH)	C(CC[6a]2O)(PC[6a]BC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.1685	3.175	4	111.1685	10.080	4	111.0105	4.555	8	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CHHS)(OC)	C(CC[6a]2O)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CHHS)(OC)	C(CC[6a]2O)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.7190	0.533	2	110.7190	0.284	2	110.7190	0.284	2	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5]HH)(OH)	C(C[5]O[5]2C)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CC[5]HH)(OH)	C(C[5]O[5]2C)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.5680	1.295	2	111.5680	1.678	2	111.5680	1.678	2	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	N[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5]HH)(OAl)	C(N[5]C[5]2Al)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CN[5]HH)(OAl)	C(N[5]C[5]2Al)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.9265	2.357	2	111.9265	5.554	2	111.9265	5.554	2	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:C-2:	C-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	C(CC[6a]N[5a]C)(CH3)(F)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CC)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	C(CC[6a]N[5a]C)(CH3)(F)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CC){1|C<3>,2|H<1>}	116.3690	0.000	1	116.3690	0.000	1	116.3690	0.000	1	111.0554	6.139	63	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(OC)	C(CC[6a]2O)(CCHH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHN)(OC)	C(CC[6a]2O)(CCHH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.6475	3.402	2	111.6475	11.573	2	111.4734	5.790	10	110.8998	3.303	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CCCH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CCCH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.2780	2.809	2	111.2780	7.888	2	111.4734	5.790	10	110.8998	3.303	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.4805	2.550	6	111.4805	6.502	6	111.4734	5.790	10	110.8998	3.303	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHO)(OH)	C(CC[6a]2O)(CCHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHO)(OH)	C(CC[6a]2O)(CCHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.4218	1.010	12	110.4218	1.021	12	110.4218	1.021	12	110.8998	3.303	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CCHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CCHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.0312	2.186	6	110.0312	4.780	6	110.6654	5.906	18	110.6654	5.906	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,1|C<4>,1|H<1>}	108.2843	1.557	4	110.6071	7.389	8	110.6654	5.906	18	110.6654	5.906	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	112.9300	0.654	4	110.6071	7.389	8	110.6654	5.906	18	110.6654	5.906	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHN)(OH)	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.7332	2.433	4	111.7332	5.922	4	110.6654	5.906	18	110.6654	5.906	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(CN)	C(CC[6a]2C)(CH3)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CCCH)(CN)	C(CC[6a]2C)(CH3)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CC){1|H<1>,2|C<3>}	111.3040	0.000	1	111.3040	0.000	1	112.1800	1.535	2	111.4083	1.799	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(CN)	C(CC[6a]2C)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCCH)(CN)	C(CC[6a]2C)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	113.0560	0.000	1	113.0560	0.000	1	112.1800	1.535	2	111.4083	1.799	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(OH)	C(CC[6a]2O)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCCH)(OH)	C(CC[6a]2O)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.7987	1.388	4	110.7987	1.927	4	110.7987	1.927	4	111.4083	1.799	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:N-3:C-4:C-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	C(CC[6a]CN)(CHHN)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	C(CC[6a]CN)(CHHN)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	112.3030	0.000	1	112.3030	0.000	1	112.3030	0.000	1	111.4083	1.799	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	5:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	As[5,5]-5:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CAs[5,5]HH)(OH)	C(As[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CAs[5,5]HH)(OH)	C(As[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.5285	3.170	2	110.5285	10.049	2	110.5285	10.049	2	110.2457	14.705	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:2:	5:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	P[5,5]-5:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CP[5,5]HH)(OH)	C(P[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CP[5,5]HH)(OH)	C(P[5,5]C[5,6a]2O[5]2)(CC[6a]2O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.1043	4.591	4	110.1043	21.079	4	110.1043	21.079	4	110.2457	14.705	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	108.8672	2.241	4	108.8672	5.022	4	108.8672	5.022	4	109.0358	6.846	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C(C[6a]C[6a]N[6a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C(C[6a]C[6a]N[6a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.3730	4.339	2	109.3730	18.825	2	109.3730	18.825	2	109.0358	6.846	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	3:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C(C[6a]C[6a]2)(CC[6a]2C)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C(C[6a]C[6a]2)(CC[6a]2C)(NC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.8725	2.423	2	110.8725	5.872	2	110.8725	5.872	2	110.8725	5.872	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(N[5]C[5]N[5])(CC[6a]2N)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(N[5]C[5]N[5])(CC[6a]2N)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	108.7042	1.000	6	108.7042	1.000	6	108.8793	0.744	9	108.8793	0.744	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	3:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(N[5]C[5]N[5])(CC[6a]2N)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	C(N[5]C[5]N[5])(CC[6a]2N)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	109.2297	0.448	3	109.2297	0.201	3	108.8793	0.744	9	108.8793	0.744	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	2:3:4:	C[6a]-3:C-3:C-4:C-3:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CC3)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CC3){1|H<1>,2|C<3>}	109.4470	0.000	1	109.4470	0.000	1	109.4470	0.000	1	109.4470	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	C(CC[5a]C[6a]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	C(CC[5a]C[6a]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CN){1|C<3>,2|H<1>}	107.4880	1.270	2	107.4880	1.613	2	107.4880	1.613	2	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCN){1|H<1>,2|C<3>}	107.1330	0.000	1	107.1330	0.000	1	112.1363	18.775	3	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	114.6380	0.030	2	114.6380	0.001	2	112.1363	18.775	3	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(CHH)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)(CHH)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){2|Br<1>,1|C<3>}	109.7960	2.418	2	109.7960	5.848	2	109.8435	5.411	6	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(COO)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)(COO)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC){1|C<3>,2|H<1>}	112.1205	0.771	2	112.1205	0.595	2	109.8435	5.411	6	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(COO)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)(COO)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	107.6140	0.544	2	107.6140	0.296	2	109.8435	5.411	6	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(NCC)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[6a]CN)	C(C[6a]C[6a]2)2(CH3)(NCC)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[6a]CN){1|C<3>,1|H<1>}	105.0710	0.000	1	105.0710	0.000	1	109.2640	12.072	8	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(NCC)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CH3)(NCC)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	109.5730	0.000	1	109.5730	0.000	1	109.2640	12.072	8	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(NCH)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CH3)(NCH)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	109.8045	4.969	2	109.8045	24.689	2	109.2640	12.072	8	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)(NHS)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CH3)(NHS)	C(CC[6a]2N)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	109.9647	3.633	4	109.9647	13.196	4	109.2640	12.072	8	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCN){1|C<3>,2|H<1>}	112.3270	0.000	1	112.3270	0.000	1	113.7750	4.193	2	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	115.2230	0.000	1	115.2230	0.000	1	113.7750	4.193	2	110.1004	10.700	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	112.4130	0.436	2	112.4130	0.190	2	110.9078	3.103	4	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	109.5720	0.000	1	109.5720	0.000	1	110.9078	3.103	4	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	109.2330	0.000	1	109.2330	0.000	1	110.9078	3.103	4	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[6]-3:C[6a]-3:C-4:O-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(OZn2)	C(CC[6a]C[6]O)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(OZn2)	C(CC[6a]C[6]O)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	108.1600	1.264	2	108.1600	1.598	2	108.1600	1.598	2	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.5472	0.384	6	109.5472	0.148	6	109.5472	0.148	6	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.3190	3.386	2	110.3190	11.462	2	110.5225	5.480	4	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.7260	2.193	2	110.7260	4.811	2	110.5225	5.480	4	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OZn2)	C(CC[6a]2O)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OZn2)	C(CC[6a]2O)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	111.8330	0.931	2	111.8330	0.866	2	111.8330	0.866	2	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CC[6a]CN)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CC[6a]CN)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	110.1761	2.644	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:3:4:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	109.9450	0.000	1	109.9450	0.000	1	109.9450	0.000	1	109.9450	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)(NHH)	C(CC[6a]2N)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CC[6a]CN)	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)(NHH)	C(CC[6a]2N)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CC[6a]CN){1|C<3>,2|H<1>,2|N<2>}	110.9930	0.000	1	110.9930	0.000	1	110.9930	0.000	1	110.9930	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:N-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	C(CC[5a]C[6a]N)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	C(CC[5a]C[6a]N)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CN){1|C<3>,1|F<1>,1|H<1>}	113.5600	0.000	1	113.5600	0.000	1	113.5600	0.000	1	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C(CC[6a]2C)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.0690	2.206	2	109.0690	4.867	2	109.8685	6.927	18	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CCO)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CCO)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.5565	1.825	2	110.5565	3.331	2	109.8685	6.927	18	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	111.2705	3.618	4	111.2705	13.089	4	109.8685	6.927	18	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C(CC[6a]2C)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	108.7435	2.897	6	108.7435	8.394	6	109.8685	6.927	18	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CBrHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CBrHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.7715	2.091	2	109.7715	4.372	2	109.8685	6.927	18	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(COO)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.6480	2.246	2	110.6480	5.043	2	109.8685	6.927	18	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)(NHH)	C(CC[6a]2N)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)(NHH)	C(CC[6a]2N)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	110.0040	0.000	1	110.0040	0.000	1	110.0040	0.000	1	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(OMg2)	C(CC[6a]2O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)2(CCHH)(OMg2)	C(CC[6a]2O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	110.3765	2.908	6	110.3765	8.457	6	110.3765	8.457	6	110.1329	6.937	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:3:1:	3:3:4:	C[6a]-3:C-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[6a]CC)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(CC[6a]CC)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.2320	0.000	1	111.2320	0.000	1	111.2320	0.000	1	110.2758	2.456	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(NHH)	C(CC[6a]2N)(CHHP)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CCCH)(NHH)	C(CC[6a]2N)(CHHP)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	109.6925	2.394	2	109.6925	5.729	2	109.6925	5.729	2	110.2758	2.456	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:3:1:	3:3:4:	C[6a]-3:N-3:C-4:C-3:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CC[6a]CN)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CC[6a]CN)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.4860	0.000	1	110.4860	0.000	1	110.4860	0.000	1	110.2758	2.456	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(NRuH)	C(CC[6a]2N)(NRuHH)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(C[6a]C[6a]2)2(CCHN)(NRuH)	C(CC[6a]2N)(NRuHH)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	113.8380	0.000	1	113.8380	0.000	1	111.5555	10.420	2	111.5555	10.420	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:3:	4:4:4:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:N-3:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHN)(NRuH)	C(CC[6a]2N)(NRuHH)(CCCH)(H)	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CC[6a]CN)	C(C[6a]C[6a]2)2(CCHN)(NRuH)	C(CC[6a]2N)(NRuHH)(CCCH)(H)	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CC[6a]CN){1|C<3>,2|H<1>}	109.2730	0.000	1	109.2730	0.000	1	111.5555	10.420	2	111.5555	10.420	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	3:3:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:C-4:	N[5]-3:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2Y)(CN[5]2H)	C(N[5]C[5]N[5])2(CC[6a]2C[5])(H)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2Y)(CN[5]2H)	C(N[5]C[5]N[5])2(CC[6a]2C[5])(H)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	107.1810	2.789	2	107.1810	7.778	2	107.1810	7.778	2	107.1810	7.778	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC){1|C<2>,1|C<3>,1|H<1>}	110.1850	0.000	1	110.1850	0.000	1	109.3145	1.516	2	109.3145	1.516	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	3:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	108.4440	0.000	1	108.4440	0.000	1	109.3145	1.516	2	109.3145	1.516	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	3:4:4:2:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CC)(CH3)	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[6a]CC)(CH3)	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	111.5955	4.842	2	111.5955	23.441	2	111.5955	23.441	2	111.5955	23.441	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	2:2:4:	C[5]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[5]N[5]O[5])(C[6a]N[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(CC[5]CC)	C(C[5]N[5]O[5])(C[6a]N[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(CC[5]CC){3|C<3>}	109.2505	2.384	4	109.2505	5.684	4	109.2505	5.684	4	109.2505	5.684	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])2(CCHH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CC)	C(C[6a]C[6a]N[6a])2(CCHH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CC){1|H<1>,2|C<3>}	111.5713	0.130	4	111.5713	0.017	4	111.5713	0.017	4	109.9223	7.161	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN){1|H<1>,2|C<3>}	107.6320	0.000	1	107.6320	0.000	1	109.0096	9.196	7	109.9223	7.161	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN){1|H<1>,2|C<3>}	109.2392	3.255	6	109.2392	10.593	6	109.0096	9.196	7	109.9223	7.161	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:N[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(N[5a]C[5a]S[5a])(CH3)2	C(CC[6a]N[5a]C)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5a]CC)	C(C[6a]C[6a]N[6a])(N[5a]C[5a]S[5a])(CH3)2	C(CC[6a]N[5a]C)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5a]CC){1|C<3>,2|H<1>}	109.8190	3.738	2	109.8190	13.971	2	109.8190	13.971	2	109.9223	7.161	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]Fe)(C[6a]C[6a]H)(CC[5]CC)	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]Fe)(C[6a]C[6a]H)(CC[5]CC){1|C<3>,2|H<1>}	110.9220	3.212	2	110.9220	10.315	2	110.7575	8.943	4	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC[5]CC)	C(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC[5]CC){1|C<3>,2|H<1>}	110.5930	4.050	2	110.5930	16.405	2	110.7575	8.943	4	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CF3)	C(CC[5a]C[6a]C)(F)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CF3)	C(CC[5a]C[6a]C)(F)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	107.5258	2.447	6	107.5258	5.986	6	107.5258	5.986	6	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	111.5140	0.000	1	111.5140	0.000	1	110.3648	3.436	15	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,1|C<4>,1|H<1>}	110.1732	2.034	8	110.4585	3.490	12	110.3648	3.436	15	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,1|C<4>,1|O<2>}	111.0290	1.579	4	110.4585	3.490	12	110.3648	3.436	15	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	109.2280	2.389	2	109.2280	5.705	2	110.3648	3.436	15	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(CH3)	C(CC[6a]B[5]C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CB[5]CC)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(CH3)	C(CC[6a]B[5]C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CB[5]CC){1|H<1>,2|C<3>}	109.8460	0.000	1	109.8460	0.000	1	109.8460	0.000	1	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	106.6680	3.565	2	106.6680	12.711	2	106.6680	12.711	2	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.5565	0.216	2	110.5565	0.047	2	111.1981	6.782	41	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	114.9985	2.568	2	114.9985	6.592	2	111.1981	6.782	41	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,1|H<1>,1|O<2>}	110.7415	2.812	2	110.7415	7.908	2	111.1981	6.782	41	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CMoH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CMoH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.6845	1.707	24	110.6845	2.915	24	111.1981	6.782	41	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	114.3880	0.000	1	114.3880	0.000	1	111.1981	6.782	41	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.1958	4.047	6	111.1958	16.379	6	111.1981	6.782	41	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPdN)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3)	C(C[6a]C[6a]2)(CPdN)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3){1|C<3>,2|H<1>}	112.1352	4.383	4	112.1352	19.210	4	111.1981	6.782	41	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC[5a]CC)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)2	C(CC[5a]C[6a]C)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC[5a]CC){1|C<4>,1|H<1>,3|C<3>}	111.0940	1.565	4	111.0940	2.448	4	111.0940	2.448	4	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	109.5731	2.438	12	109.5731	5.942	12	109.5731	5.942	12	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC)	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC){1|C<3>,2|H<1>}	103.9380	0.000	1	103.9380	0.000	1	109.3061	10.638	62	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	111.5900	0.000	1	111.5900	0.000	1	109.3061	10.638	62	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CF3)2	C(CC[6a]2C)(F)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CF3)2	C(CC[6a]2C)(F)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[6a]CC){1|H<1>,2|C<3>}	109.6565	3.799	4	109.6565	14.430	4	109.3061	10.638	62	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CF3)2	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CF3)2	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.3369	3.237	54	109.3362	10.383	56	109.3061	10.638	62	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CF3)2	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CF3)2	C(CC[6a]2C)(F)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|H<1>,2|C<3>}	109.3160	3.980	2	109.3362	10.383	56	109.3061	10.638	62	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC[6a]CC){1|In<4>,1|C<4>,2|C<3>}	110.3442	1.733	6	110.3442	3.004	6	110.3442	3.004	6	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.7073	3.489	6	109.7073	12.172	6	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CC){1|H<1>,2|C<3>}	106.6530	0.000	1	106.6530	0.000	1	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.4497	2.942	3	110.4497	8.653	3	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC){1|C<2>,1|C<3>,1|H<1>}	107.4200	0.000	1	107.4200	0.000	1	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	112.6970	0.000	1	112.6970	0.000	1	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CC[6a]CC)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CC[6a]CC)(CH3)	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	108.9240	4.100	2	108.9240	16.808	2	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC[6a]CC){1|C<4>,2|C<3>}	109.9495	1.889	6	109.9495	3.567	6	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC){1|Br<1>,1|C<3>,1|H<1>}	110.1960	2.301	2	110.1960	5.294	2	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CC){1|C<3>,1|C<4>,1|H<1>}	109.8238	2.547	4	109.8238	6.486	4	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC){1|C<3>,1|C<4>,1|H<1>}	110.3225	2.027	2	110.2724	3.112	74	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC){1|C<3>,1|C<4>,1|N<3>}	109.8672	2.455	4	110.2724	3.112	74	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC){1|C<3>,2|C<4>}	110.4523	1.761	34	110.2724	3.112	74	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC){1|C<3>,2|H<1>}	110.0072	2.452	6	110.2724	3.112	74	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC){1|C<4>,2|C<3>}	110.1650	1.610	28	110.2724	3.112	74	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|Br<1>,1|C<3>,1|H<1>}	109.2165	3.726	2	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<2>,1|C<3>,1|H<1>}	109.8458	2.567	4	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,1|C<4>,1|H<1>}	109.7834	2.040	31	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,1|C<4>,1|N<3>}	109.8522	2.091	4	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,1|H<1>,1|N<2>}	110.6439	1.455	16	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,1|H<1>,1|N<3>}	110.4220	2.317	8	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|C<4>}	109.8928	2.308	26	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.8775	2.491	263	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|I<1>}	109.4855	3.367	2	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<4>,2|C<3>}	109.6782	1.701	20	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|H<1>,2|C<3>}	109.9377	2.448	4	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){2|Br<1>,1|C<3>}	109.7425	2.414	28	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CH3)2	C(CC[6a]2C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6a]CC){3|C<3>}	109.8247	2.001	12	109.8861	5.488	420	109.9345	5.205	520	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.9945	0.037	2	111.2787	1.538	3	110.8715	7.453	11	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|N<2>,2|H<1>}	109.8470	0.000	1	111.2787	1.538	3	110.8715	7.453	11	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCoH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCN)	C(C[6a]C[6a]2)(NCoH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCN){1|C<3>,1|C<4>,1|H<1>}	110.6230	2.055	2	110.6230	4.222	2	110.8715	7.453	11	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NIrH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(NIrH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCCN){1|C<3>,2|H<1>}	111.7585	1.278	2	111.7585	1.633	2	110.8715	7.453	11	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NSiTi)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NSiTi)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.2815	3.044	2	110.2815	9.267	2	110.8715	7.453	11	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NTiC)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NTiC)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.2120	7.251	2	110.2120	52.572	2	110.8715	7.453	11	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(CH3)	C(CC[6a]N[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CC)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(CH3)	C(CC[6a]N[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CC){1|C<3>,2|H<1>}	108.5830	0.000	1	108.5830	0.000	1	109.9077	9.106	3	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)2	C(CC[6a]N[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CC)	C(C[6a]C[6a]2)(N[5]C[5]2)(CH3)2	C(CC[6a]N[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CC){1|C<3>,2|H<1>}	110.5700	3.947	2	110.5700	15.579	2	109.9077	9.106	3	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:O-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OFe2)(CH3)2	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(OFe2)(CH3)2	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.5300	2.502	2	111.5300	6.259	2	111.5300	6.259	2	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	3:3:4:	N[5,6]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5,6]C[5,6]2)(C[6a]C[6a]2)(CH3)2	C(CN[5,6]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,6]CC)	C(N[5,6]C[5,6]2)(C[6a]C[6a]2)(CH3)2	C(CN[5,6]C[6a]C)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,6]CC){1|C<3>,2|H<1>}	109.7255	3.266	2	109.7255	10.668	2	109.7255	10.668	2	109.9595	5.958	691	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:1:1:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]O[5]2H)(CH3)	C(CC[6a]2C[5])(H)3	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]O[5]2H)(CH3)	C(CC[6a]2C[5])(H)3	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	108.9985	3.385	2	108.9985	11.458	2	108.9985	11.458	2	108.9985	11.458	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:2:4:	C[6a]-3:N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN){1|H<1>,2|C<3>}	111.5280	0.000	1	111.5280	0.000	1	111.5280	0.000	1	111.5280	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(CHHN)	C(CC[5a]C[6a]C)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(CHHN)	C(CC[5a]C[6a]C)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	108.5565	0.887	2	108.5565	0.788	2	109.1328	0.750	9	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CF3)	C(CC[5a]C[6a]C)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CF3)	C(CC[5a]C[6a]C)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	109.2938	0.934	6	109.2938	0.872	6	109.1328	0.750	9	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[5a]C[6a]C)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[5a]C[6a]C)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	109.3190	0.000	1	109.3190	0.000	1	109.1328	0.750	9	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:B[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(CH3)	C(CC[6a]B[5]C)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CB[5]CC)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHH)(CH3)	C(CC[6a]B[5]C)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CB[5]CC){1|H<1>,2|C<3>}	109.9290	0.000	1	109.9290	0.000	1	109.9290	0.000	1	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.0920	0.000	1	107.0920	0.000	1	107.0920	0.000	1	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CC[6a]2C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CC[6a]2C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.0195	5.131	2	109.0195	26.332	2	109.5515	11.849	4	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CHHN)	C(CC[6a]2C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CHHN)	C(CC[6a]2C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.0835	2.843	2	110.0835	8.084	2	109.5515	11.849	4	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CHHN)	C(CC[6a]2C)(NTiH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CHHN)	C(CC[6a]2C)(NTiH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	109.7140	3.801	2	109.7140	14.451	2	109.7140	14.451	2	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	109.3315	0.040	2	109.2077	0.047	3	109.2077	0.047	3	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	C(CC[6a]CN)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|N<2>,2|H<1>}	108.9600	0.000	1	109.2077	0.047	3	109.2077	0.047	3	109.2236	3.270	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CC[6a]2C)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CCHO)	C(CC[6a]2C)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	111.3500	3.954	2	111.3500	15.635	2	111.3500	15.635	2	111.3500	15.635	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC)	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CC){1|C<3>,2|H<1>}	115.7830	0.000	1	115.7830	0.000	1	112.2260	25.304	2	112.2260	25.304	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCCH)(CF3)	C(CC[6a]2C)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	108.6690	0.000	1	108.6690	0.000	1	112.2260	25.304	2	112.2260	25.304	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])2(CCHH)(CH3)	C(CC[6a]2C)(CHHP)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CC)	C(C[6a]C[6a]N[6a])2(CCHH)(CH3)	C(CC[6a]2C)(CHHP)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]CC){1|H<1>,2|C<3>}	108.5235	1.582	4	108.5235	2.503	4	108.5235	2.503	4	108.5235	2.503	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(CHHN)	C(CC[5a]C[6a]C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(CHHN)	C(CC[5a]C[6a]C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	112.2185	0.832	2	112.2185	0.693	2	112.2185	0.693	2	110.9814	3.149	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	110.4520	0.819	2	110.4520	0.670	2	109.9963	3.037	4	110.9814	3.149	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6a]CC){1|H<1>,2|C<3>}	111.4910	0.000	1	111.4910	0.000	1	109.9963	3.037	4	110.9814	3.149	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C[6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)2(CCHH)(CH3)	C(CC[6a]2C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	107.5900	0.000	1	107.5900	0.000	1	109.9963	3.037	4	110.9814	3.149	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:N[5]-3:C-4:C-4:	C-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(CH3)	C(CC[6a]N[5]C)(C[5]C[5]2Rh)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CC)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5]HH)(CH3)	C(CC[6a]N[5]C)(C[5]C[5]2Rh)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]CC){1|C<3>,2|H<1>}	112.4480	0.000	1	112.4480	0.000	1	112.4480	0.000	1	110.9814	3.149	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:4:4:	3:3:4:	C[6a]-3:O-3:C-4:C-4:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OCr2)(CC3)2	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(OCr2)(CC3)2	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.1732	2.572	4	109.1732	6.617	4	109.2350	5.632	8	109.2350	5.632	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:3:4:4:	4:4:4:4:	3:3:4:	C[6a]-3:O-3:C-4:C-4:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(OLiZn)(CC3)2	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(OLiZn)(CC3)2	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.2968	2.552	4	109.2968	6.514	4	109.2350	5.632	8	109.2350	5.632	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:3:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[5]-3:B[5]-3:B[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]3)(H)2	C(B[5]O[5]2)3(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CB[5]3)(H)2	C(B[5]O[5]2)3(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	117.0630	0.000	1	117.0630	0.000	1	117.0630	0.000	1	117.4720	0.420	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:3:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]3)(H)2	C(C[6a]C[6a]2)3(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH)	C(C[6a]C[6a]2)(CC[6a]3)(H)2	C(C[6a]C[6a]2)3(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH){1|C<3>,1|C<4>,1|H<1>}	118.2190	0.000	1	117.6765	0.589	2	117.6765	0.589	2	117.4720	0.420	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:3:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]3)(H)2	C(C[6a]C[6a]2)3(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH)	C(C[6a]C[6a]2)(CC[6a]3)(H)2	C(C[6a]C[6a]2)3(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH){1|C<3>,2|C<4>}	117.1340	0.000	1	117.6765	0.589	2	117.6765	0.589	2	117.4720	0.420	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[5]-3:B[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]2H)(H)2	C(B[5]O[5]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CB[5]2H)(H)2	C(B[5]O[5]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0160	0.000	1	115.0160	0.000	1	115.0160	0.000	1	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]N[5]H)(H)2	C(B[5]O[5]2)(N[5]C[5]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CB[5]N[5]H)(H)2	C(B[5]O[5]2)(N[5]C[5]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5250	0.000	1	113.5250	0.000	1	111.2535	10.319	2	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C(C[5a]C[5a]O[5a])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C(C[5a]C[5a]O[5a])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	108.9820	0.000	1	108.9820	0.000	1	111.2535	10.319	2	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	112.0810	0.000	1	112.0810	0.000	1	113.1780	1.381	4	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5437	1.127	3	113.5437	1.270	3	113.1780	1.381	4	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]2H)(H)2	C(N[5]C[5]N[5])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]2H)(H)2	C(N[5]C[5]N[5])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.1810	1.234	3	111.6148	1.116	5	111.6148	1.116	5	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]2H)(H)2	C(N[5]C[5]N[5])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]2H)(H)2	C(N[5]C[5]N[5])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	112.2655	0.087	2	111.6148	1.116	5	111.6148	1.116	5	112.4027	2.848	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:2:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]2O)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]2O)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.9608	1.162	5	114.9608	1.350	5	114.9608	1.350	5	114.9608	1.350	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]2O)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.5315	0.303	2	114.5315	0.092	2	114.5315	0.092	2	114.9847	0.662	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2S)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]2S)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	115.8910	0.000	1	115.8910	0.000	1	115.8910	0.000	1	114.9847	0.662	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:3:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	119.7050	0.000	1	119.7050	0.000	1	119.7050	0.000	1	119.7050	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:4:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[5]2C)(H)2	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[5]2C)(H)2	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.1530	0.000	1	114.1530	0.000	1	114.1530	0.000	1	114.1530	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]2C)(H)2	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]2C)(H)2	C(C[5]N[5]O[5])2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.3290	1.338	2	115.3290	1.790	2	115.3290	1.790	2	115.3290	1.790	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](N[6a]C[6a])2(CCHH)	C(C[6a]N[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](N[6a]C[6a])2(CCHH){1|C<3>,2|H<1>}	116.2930	0.000	1	116.2930	0.000	1	116.2930	0.000	1	114.7345	4.858	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](N[6a]N[6a])2(CCHH)	C(C[6a]N[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](N[6a]N[6a])2(CCHH){1|C<3>}	113.1760	0.000	1	113.1760	0.000	1	113.1760	0.000	1	114.7345	4.858	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|N<3>}	112.0640	0.000	1	112.0640	0.000	1	115.0240	8.096	3	116.2667	12.533	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	116.5040	1.747	2	116.5040	3.050	2	115.0240	8.096	3	116.2667	12.533	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](O[6a]C[6,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](O[6a]C[6,6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|O<1>}	114.3490	0.000	1	114.3490	0.000	1	117.5093	18.603	3	116.2667	12.533	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	115.7560	0.000	1	115.7560	0.000	1	117.5093	18.603	3	116.2667	12.533	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	122.4230	0.000	1	122.4230	0.000	1	117.5093	18.603	3	116.2667	12.533	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.3275	0.375	2	114.3275	0.141	2	114.3275	0.141	2	112.3655	2.564	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.4619	1.635	24	112.4619	2.672	24	112.3657	2.272	29	112.3655	2.564	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|H<1>,2|C<3>}	111.9042	0.468	5	111.9042	0.219	5	112.3657	2.272	29	112.3655	2.564	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	110.5120	2.498	2	110.5120	6.238	2	110.5120	6.238	2	112.3655	2.564	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	111.1150	0.000	1	111.1150	0.000	1	111.1150	0.000	1	112.3655	2.564	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CN[6]HH)(H)2	C(N[6]C[6,6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CN[6]HH)(H)2	C(N[6]C[6,6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.3910	0.000	1	113.3910	0.000	1	113.3910	0.000	1	112.3655	2.564	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C[5a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH){1|C<3>,1|H<1>,1|N<3>}	116.9270	0.000	1	116.9270	0.000	1	116.9270	0.000	1	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:Cl-1:	C[6a]-3:C-4:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	C[6a](C[6a]C[6a]H)2(CCl2C)	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	C[6a](C[6a]C[6a]H)2(CCl2C){1|C<3>,2|H<1>}	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCFF){2|H<1>,3|C<3>}	116.0920	0.000	1	116.0920	0.000	1	116.0920	0.000	1	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]F)2(CCFF)	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]F)2(CCFF){1|C<3>,2|F<1>}	116.1330	0.000	1	116.1330	0.000	1	113.5361	1.468	8	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCFF){2|H<1>,3|C<3>}	114.0995	0.018	2	114.0995	0.000	2	113.5361	1.468	8	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]F)2(CCFF)	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]F)2(CCFF){1|C<3>,2|F<1>}	112.6663	0.060	3	112.6663	0.004	3	113.5361	1.468	8	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C(C[6a]C[6a]2)(CC[6a]FF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF){1|H<1>,2|C<3>}	112.9790	0.051	2	112.9790	0.003	2	113.5361	1.468	8	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH)	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH){1|C<3>,2|H<1>}	116.0493	3.114	4	116.0493	9.698	4	116.0493	9.698	4	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH)	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH){1|C<3>,2|H<1>}	113.3700	0.361	2	113.3700	0.130	2	113.3700	0.130	2	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[6,6]-3:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CB[6,6]HH)(H)2	C(B[6,6]C[6,6]2)(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]F)(CCHH)	C(C[6a]C[5,6a]C[6a])(CB[6,6]HH)(H)2	C(B[6,6]C[6,6]2)(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]F)(CCHH){1|C<3>,1|F<1>,1|H<1>,3|C<4>}	112.1540	0.000	1	112.1540	0.000	1	112.1540	0.000	1	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[3x3,4,3x5,14x6]C[4])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3740	1.092	2	113.3740	1.192	2	113.3740	1.192	2	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]B[5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]B[5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.5370	0.000	1	110.5370	0.000	1	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	109.3280	0.339	2	109.3280	0.115	2	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.0572	2.293	5	112.0572	5.257	5	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4140	0.000	1	113.4140	0.000	1	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.8210	0.000	1	110.9465	0.032	2	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	111.0720	0.000	1	110.9465	0.032	2	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	111.9300	0.000	1	111.9300	0.000	1	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.9470	0.453	2	114.9470	0.205	2	111.9007	4.559	14	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5,5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5,5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	117.5210	0.000	1	117.5210	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a,6a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a,6a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.2260	0.000	1	115.2260	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.2050	0.000	1	112.2050	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9460	0.000	1	111.9460	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.5390	0.000	1	115.5390	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.3413	3.137	3	110.3413	9.843	3	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a,6]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a,6]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5200	0.000	1	112.5200	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.3920	0.000	1	111.3920	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	113.0410	0.000	1	113.0410	0.000	1	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.4825	1.613	2	113.2890	5.793	4	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0955	3.825	2	113.2890	5.793	4	112.9047	6.776	15	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6,6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[4,4x6]C[6,6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[4,4x6]C[6,6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	107.8450	0.000	1	107.8450	0.000	1	107.8450	0.000	1	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	109.7310	0.000	1	109.7310	0.000	1	109.7310	0.000	1	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1802	0.390	6	113.1802	0.152	6	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5x3,5x5,21x6]C[4,6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5x3,5x5,21x6]C[4,6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2200	3.719	2	114.2200	13.834	2	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6a]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6a]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.9210	0.000	1	110.9210	0.000	1	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]Br)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]Br)(CCHH){1|O<2>,2|C<3>}	112.1215	0.148	2	112.1215	0.022	2	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	112.8270	0.000	1	112.8270	0.000	1	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	112.1510	0.000	1	112.1510	0.000	1	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>}	113.2520	0.000	1	112.2564	4.444	14	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|S<3>}	112.8420	0.000	1	112.2564	4.444	14	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.7512	0.494	4	112.2564	4.444	14	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	112.8114	2.512	8	112.2564	4.444	14	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	116.9637	1.514	3	116.9637	2.292	3	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.7900	0.000	1	110.7900	0.000	1	112.9334	4.879	31	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]FH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0120	0.659	2	113.0120	0.434	2	113.0120	0.434	2	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	112.5397	0.547	6	112.5397	0.299	6	112.6626	0.265	8	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[5,6a]N[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[5,6a]N[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|N<3>,2|C<3>,2|H<1>}	113.0315	0.015	2	113.0315	0.000	2	112.6626	0.265	8	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>,2|H<1>}	112.8030	0.000	1	112.8030	0.000	1	112.5795	0.100	2	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.3560	0.000	1	112.3560	0.000	1	112.5795	0.100	2	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	113.0125	0.842	2	113.0125	0.709	2	113.0125	0.709	2	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	112.1800	0.596	6	112.1800	0.356	6	113.6825	5.399	13	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCHH){5|C<3>}	112.5300	0.000	1	112.5300	0.000	1	113.6825	5.399	13	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(CCHH){2|H<1>,3|C<3>}	110.9950	0.000	1	110.9950	0.000	1	113.6825	5.399	13	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	115.7672	1.022	4	115.7672	1.045	4	113.6825	5.399	13	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH){2|H<1>,3|C<3>}	118.1990	0.000	1	118.1990	0.000	1	113.6825	5.399	13	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|F<1>}	110.2550	0.000	1	110.2550	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8610	0.000	1	111.8610	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9630	0.199	2	112.9630	0.040	2	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	108.1585	1.250	4	108.1585	1.562	4	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	113.5430	0.000	1	113.5430	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.0085	0.069	2	112.0085	0.005	2	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.3095	1.330	2	112.3095	1.769	2	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	112.6360	0.000	1	112.1516	0.235	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	111.9432	0.269	5	112.1516	0.235	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|S<2>,3|C<3>}	111.9300	0.000	1	112.1516	0.235	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<3>,2|C<3>,2|H<1>}	112.0250	0.474	2	112.1516	0.235	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>,2|H<1>}	113.1840	0.000	1	112.1516	0.235	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	113.0480	0.673	2	113.0480	0.453	2	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	112.0180	0.724	2	113.1545	5.113	22	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	112.9680	0.105	2	113.1545	5.113	22	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.3014	2.471	18	113.1545	5.113	22	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|Br<1>,1|C<3>,1|H<1>}	112.1735	0.288	4	112.4479	1.172	13	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.1070	0.513	3	112.4479	1.172	13	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.8013	1.542	6	112.4479	1.172	13	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Br)2(CCHH){2|Br<1>,1|C<3>}	113.5820	0.000	1	113.5820	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<2>,1|C<3>,1|H<1>}	112.3867	0.225	10	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	116.5870	3.177	25	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|O<2>}	109.9590	0.000	1	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	112.0670	0.748	2	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	114.5215	2.409	2	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	115.9500	0.325	2	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	112.5600	0.000	1	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<3>}	113.2300	0.047	2	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.4328	3.169	108	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	117.2053	2.223	4	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.7724	0.545	5	114.5927	9.815	162	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,1|C<4>,1|O<2>}	113.4885	1.175	2	113.3110	0.784	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	112.9560	0.000	1	113.3110	0.784	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(CCHH){2|C<3>,2|C<4>,2|H<1>}	118.9650	4.255	8	118.9650	18.106	8	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	111.6108	0.466	6	113.2090	8.941	20	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	115.6935	4.550	6	113.2090	8.941	20	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,2|C<3>,2|N<2>}	110.0180	0.000	1	113.2090	8.941	20	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	111.7830	0.000	1	113.2090	8.941	20	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|Se<2>,2|C<3>,2|H<1>}	113.0920	0.351	6	113.2090	8.941	20	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.9400	0.000	1	111.9400	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|H<1>}	112.8540	0.000	1	112.8540	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH){1|C<3>,1|C<4>,1|O<2>}	109.8970	0.000	1	111.1867	1.437	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH){1|C<3>,2|H<1>}	111.8315	0.616	2	111.1867	1.437	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Br<1>,1|C<3>,1|H<1>}	114.7555	3.327	2	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Br<1>,1|C<3>,1|P<3>}	113.8010	6.173	2	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Br<1>,1|C<3>,1|P<4>}	115.5247	5.337	4	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<2>,1|C<3>,1|H<1>}	113.8282	0.676	4	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.6034	1.765	8	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|P<4>}	109.4650	0.782	2	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|C<4>}	114.2083	2.201	6	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	114.6053	3.014	131	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|H<1>,2|C<3>}	112.5720	0.776	2	114.3973	9.117	161	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|Br<1>,1|C<3>,1|H<1>}	112.6590	0.767	2	112.9341	0.862	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.1630	0.000	1	112.9341	0.862	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	112.6403	0.649	6	112.9341	0.862	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){3|C<3>}	115.0180	0.000	1	112.9341	0.862	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH){1|C<3>,2|H<1>}	112.2594	1.437	23	112.2594	2.066	23	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.1353	0.404	3	112.7648	0.284	18	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	112.6907	0.534	15	112.7648	0.284	18	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCHH){1|C<3>,1|H<1>}	114.1722	3.393	5	114.1722	11.514	5	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,1|C<3>,1|H<1>}	112.3078	0.542	5	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>}	112.2735	1.613	11	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.7773	1.382	24	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|O<2>}	110.4540	0.246	2	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|I<1>}	112.7205	0.865	2	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>}	112.9350	0.184	3	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	113.1123	0.922	18	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.2027	2.267	9	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|P<3>}	112.1920	0.658	5	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|P<4>}	112.2120	0.817	9	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|S<2>}	112.6090	0.774	4	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|S<3>}	113.2770	0.227	4	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|S<4>}	112.6111	0.743	7	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	112.9363	0.218	3	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3768	1.643	153	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	110.9990	0.000	1	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	111.4540	0.000	1	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	112.4301	1.475	56	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Ir<6>,1|C<3>,1|H<1>}	111.9590	0.000	1	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	113.8478	2.314	169	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Si<4>,1|C<3>,1|H<1>}	113.4335	0.237	2	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){2|Br<1>,1|C<3>}	111.7380	0.000	1	113.2668	3.557	490	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N)2(CCHH){1|C<3>,2|H<1>}	109.3940	0.000	1	109.3940	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	112.8880	1.375	2	113.0293	1.005	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	113.3120	0.000	1	113.0293	1.005	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	113.0620	0.000	1	112.8273	0.081	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	112.7100	0.283	2	112.8273	0.081	3	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH){2|C<3>,2|N<2>}	111.0390	0.000	1	111.0390	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.0035	0.190	2	112.0035	0.036	2	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	113.1395	0.961	8	113.1395	0.924	8	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	114.0065	1.295	2	114.0065	1.676	2	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9672	1.583	5	111.9672	2.507	5	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|P<2>,2|C<3>,2|H<1>}	113.6039	1.203	10	113.6039	1.448	10	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH){1|As<2>,2|C<3>,2|H<1>}	113.0623	1.212	6	113.0623	1.470	6	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]O[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4970	2.103	2	114.4970	4.422	2	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]N[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]N[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|F<1>}	112.2020	0.000	1	112.2020	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]N[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C(C[6a]N[5,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1170	0.000	1	112.1170	0.000	1	113.5972	6.168	1011	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH){1|C<3>,1|O<1>,1|O<2>}	112.3047	0.430	4	112.3047	0.185	4	112.3047	0.185	4	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]N[5,6a]C[6a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|Rh<6>,1|H<1>,1|N<3>,2|C<3>}	112.8305	0.797	2	112.8305	0.635	2	112.8305	0.635	2	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[4]-3:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[4]FF)(H)2	C(N[4]C[4]O[4])(CC[6a]HH)(F)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[4]FF)(H)2	C(N[4]C[4]O[4])(CC[6a]HH)(F)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.5630	0.000	1	111.5630	0.000	1	111.5630	0.000	1	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,5,6]C[5,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,5,6]C[5,6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	113.3185	2.159	2	113.3185	4.660	2	113.8580	1.945	4	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|O<2>,3|C<3>}	114.3975	0.097	2	114.3975	0.009	2	113.8580	1.945	4	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]I)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]I)(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.4010	0.000	1	111.4010	0.000	1	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[5,6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[5,6a]H)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	112.2067	1.884	3	112.2067	3.549	3	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	114.2290	0.000	1	114.2290	0.000	1	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.8830	0.000	1	113.8830	0.000	1	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,3|C<3>}	112.5360	0.154	2	112.5360	0.024	2	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.2830	0.000	1	111.1085	5.972	4	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.7170	2.835	3	111.1085	5.972	4	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6a]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,6a]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8350	2.260	7	111.8350	5.106	7	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.6660	0.000	1	113.6660	0.000	1	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.2510	0.000	1	112.9560	1.720	4	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.1910	1.500	3	112.9560	1.720	4	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	111.4010	0.000	1	111.4010	0.000	1	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.0643	0.696	10	111.6392	1.588	29	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.4154	1.441	19	111.6392	1.588	29	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]S[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5]S[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.7927	0.480	6	115.7927	0.231	6	112.2945	3.578	60	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]B[5a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]B[5a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2670	3.234	2	112.2670	10.461	2	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	108.9310	0.298	2	108.9310	0.089	2	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	109.4655	0.719	2	111.4237	3.748	6	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9157	1.334	3	111.4237	3.748	6	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	110.8640	0.000	1	111.4237	3.748	6	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.4060	0.000	1	111.8169	2.607	19	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.7842	1.655	18	111.8169	2.607	19	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	119.4150	0.000	1	119.4150	0.000	1	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	110.7460	0.000	1	112.6675	2.357	11	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8597	1.472	10	112.6675	2.357	11	112.0541	4.529	41	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[5,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[5,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	109.9025	1.935	2	109.9025	3.746	2	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9220	0.000	1	113.9220	0.000	1	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3470	0.000	1	114.3470	0.000	1	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6a]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6a]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.9064	0.904	5	110.9064	0.817	5	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]Cl)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]Cl)(CCHH){1|H<1>,2|C<3>}	116.2430	0.000	1	116.2430	0.000	1	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.2960	0.000	1	112.2848	0.872	5	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.0320	0.859	4	112.2848	0.872	5	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.0765	0.173	2	111.7018	4.100	33	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.6760	0.000	1	111.7018	4.100	33	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	113.9430	0.000	1	111.7018	4.100	33	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.6122	2.119	26	111.7018	4.100	33	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	110.4900	0.254	3	111.7018	4.100	33	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH){1|C<3>,1|C<4>}	113.6520	0.805	2	113.6520	0.648	2	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]N[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	115.7580	0.000	1	115.7580	0.000	1	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]S[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]S[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.2860	0.000	1	111.2860	0.000	1	111.9381	4.070	52	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3670	0.000	1	113.3670	0.000	1	111.1967	3.311	6	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|F<1>}	109.9200	0.000	1	110.7626	2.725	5	111.1967	3.311	6	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.5273	1.779	3	110.7626	2.725	5	111.1967	3.311	6	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	109.3110	0.000	1	110.7626	2.725	5	111.1967	3.311	6	113.3563	6.006	1290	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(CCHH)	C(C[6a]N[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(CCHH){1|S<2>,2|C<3>}	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NS)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NS)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	113.7150	2.063	2	113.7150	4.257	2	113.7150	4.257	2	113.7150	4.257	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.7870	0.000	1	114.7870	0.000	1	114.7870	0.000	1	114.7870	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HO)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HO)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.5065	3.103	2	113.5065	9.632	2	113.5065	9.632	2	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.8070	6.206	2	116.8070	38.509	2	116.8070	38.509	2	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	117.7520	0.000	1	117.7520	0.000	1	113.8902	6.870	4	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6030	0.602	3	112.6030	0.362	3	113.8902	6.870	4	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]FO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7320	0.000	1	112.7320	0.000	1	112.7320	0.000	1	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a,6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a,6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>}	111.8480	0.000	1	111.8480	0.000	1	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.5610	0.000	1	113.5610	0.000	1	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OB[5])(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OB[5])(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4170	0.550	2	113.4170	0.303	2	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.2315	1.925	2	115.2315	3.707	2	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	116.1040	0.000	1	116.1040	0.000	1	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.6845	0.016	2	113.6845	0.000	2	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	116.5520	0.000	1	115.0703	1.889	3	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.3295	0.697	2	115.0703	1.889	3	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	113.5860	0.000	1	113.5860	0.000	1	114.2289	1.990	13	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5095	2.958	2	113.5095	8.749	2	113.5095	8.749	2	114.2048	5.193	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:2:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.2240	0.000	1	114.2240	0.000	1	114.2240	0.000	1	114.8203	0.285	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:2:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:C-2:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	115.1185	0.189	2	115.1185	0.036	2	115.1185	0.036	2	114.8203	0.285	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6,6a]C[6])(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6,6a]C[6])(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6875	0.415	2	114.6875	0.172	2	114.6875	0.172	2	114.5768	0.075	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4660	0.049	2	114.4660	0.002	2	114.4660	0.002	2	114.5768	0.075	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	C(N[5]C[5]2)(CC[6a]FH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	114.2450	0.126	2	114.2450	0.016	2	114.2450	0.016	2	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9810	0.525	3	111.9810	0.276	3	112.0298	0.193	4	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1760	0.000	1	112.1760	0.000	1	112.0298	0.193	4	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5020	0.000	1	112.5020	0.000	1	113.7079	2.805	27	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.1800	0.960	2	111.1800	0.922	2	113.7079	2.805	27	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9688	1.562	24	113.9688	2.441	24	113.7079	2.805	27	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3400	0.129	2	114.3400	0.017	2	114.3400	0.017	2	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	112.3870	0.000	1	112.3870	0.000	1	112.3870	0.000	1	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	113.1380	0.000	1	113.1380	0.000	1	113.9416	2.386	8	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6420	0.000	1	114.6420	0.000	1	113.9416	2.386	8	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	116.4670	0.000	1	116.4670	0.000	1	113.9416	2.386	8	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.7270	0.000	1	113.7270	0.000	1	113.9416	2.386	8	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3897	1.625	4	113.3897	2.642	4	113.9416	2.386	8	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>}	112.7905	1.440	2	112.7905	2.075	2	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	114.0630	0.000	1	114.0630	0.000	1	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	114.7860	0.202	2	114.7860	0.041	2	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.0530	2.445	2	112.0530	5.979	2	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>,2|H<1>}	120.4050	0.000	1	120.4050	0.000	1	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4700	0.000	1	115.4700	0.000	1	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2900	0.000	1	114.2900	0.000	1	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NPdC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NPdC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6170	0.000	1	114.6170	0.000	1	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4480	0.000	1	113.4480	0.000	1	114.2960	5.704	12	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.7120	0.000	1	111.7120	0.000	1	113.1690	2.389	20	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.1530	0.000	1	113.2457	2.398	19	113.1690	2.389	20	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1953	1.577	18	113.2457	2.398	19	113.1690	2.389	20	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8310	0.000	1	112.8310	0.000	1	112.7720	1.982	6	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.0300	2.741	2	112.0300	7.512	2	112.7720	1.982	6	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8160	0.000	1	112.8160	0.000	1	112.7720	1.982	6	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8740	0.000	1	113.8740	0.000	1	112.7720	1.982	6	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0510	0.000	1	113.0510	0.000	1	112.7720	1.982	6	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,3|H<1>}	116.8320	0.000	1	116.8320	0.000	1	113.7016	3.186	7	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9680	0.953	3	112.9680	0.909	3	113.7016	3.186	7	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6245	1.436	2	112.6245	2.062	2	113.7016	3.186	7	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.9260	0.000	1	114.9260	0.000	1	113.7016	3.186	7	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]CH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6a]CH)(H)2	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5845	0.319	2	113.5845	0.102	2	113.5845	0.102	2	113.5275	2.906	92	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:2:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:O-2:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	116.0935	1.183	2	116.0935	1.399	2	116.0935	1.399	2	116.0935	1.399	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	118.1290	0.000	1	118.1290	0.000	1	118.1290	0.000	1	115.2924	3.282	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6]2)(CC[6a]HH)(COO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6]2)(CC[6a]HH)(COO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	116.4670	1.110	2	116.4670	1.232	2	116.4670	1.232	2	115.2924	3.282	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	114.2290	0.219	2	114.2290	0.048	2	114.2290	0.048	2	115.2924	3.282	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3390	0.000	1	114.3390	0.000	1	114.3390	0.000	1	115.2924	3.282	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1870	0.000	1	113.1870	0.000	1	113.1870	0.000	1	115.2924	3.282	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:4:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:C-4:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(CCHH){1|H<1>,4|C<3>}	114.0550	0.000	1	114.0550	0.000	1	114.0550	0.000	1	114.0550	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:3:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2840	0.000	1	114.2840	0.000	1	114.2840	0.000	1	114.2840	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(CCHH){2|C<3>}	114.6810	0.000	1	114.6810	0.000	1	114.6810	0.000	1	114.3965	0.162	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:Si-4:C-4:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]SiH)(H)2	C(C[6a]C[6a]2)(SiC[6a]CC)(CC[6a]HH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]SiH)(H)2	C(C[6a]C[6a]2)(SiC[6a]CC)(CC[6a]HH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	114.1120	0.000	1	114.1120	0.000	1	114.1120	0.000	1	114.3965	0.162	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:P-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6]HP)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6]HP)(H)2	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.8570	0.000	1	114.8570	0.000	1	114.8570	0.000	1	113.5625	3.295	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.3840	0.000	1	113.3840	0.000	1	113.3840	0.000	1	113.5625	3.295	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CCCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CCCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<2>}	113.0045	2.749	2	113.0045	7.554	2	113.0045	7.554	2	113.5625	3.295	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	113.6910	0.000	1	113.6910	0.000	1	113.6910	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CC[6a]CH)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	113.5245	0.853	2	113.5245	0.728	2	113.5245	0.728	2	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,2|H<1>}	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCFH)	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCFH){1|C<3>,2|H<1>}	110.9470	0.000	1	110.9470	0.000	1	110.9470	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[5]-3:B-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]BH)(H)2	C(B[5]O[5]2)(BC[6a]2C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CB[5]BH)(H)2	C(B[5]O[5]2)(BC[6a]2C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2090	0.000	1	114.2090	0.000	1	114.2090	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[5]-3:C-4:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CB[5]CH)(H)2	C(B[5]O[5]2)(CC[6a]HH)(CHHN)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CB[5]CH)(H)2	C(B[5]O[5]2)(CC[6a]HH)(CHHN)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.2230	0.000	1	113.2230	0.000	1	113.2230	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(C[5a]C[5a,6a]O[5a])(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C(C[5a]C[5a,6a]O[5a])(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.2510	0.464	2	110.2510	0.215	2	110.2510	0.215	2	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HS)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]HS)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:B-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]BH)(H)2	C(C[6a]C[6a]2)(BC[6a]2H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]BH)(H)2	C(C[6a]C[6a]2)(BC[6a]2H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8090	0.000	1	114.8090	0.000	1	114.8090	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.8705	0.634	2	115.8705	0.402	2	115.8705	0.402	2	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[5])(C[6a]N[6a]Cl)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[5])(C[6a]N[6a]Cl)(CCHH){1|C<4>,2|C<3>}	115.0410	0.000	1	115.0410	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[5])(C[6a]N[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[5])(C[6a]N[6a]N)(CCHH){1|C<4>,2|C<3>}	114.0840	0.000	1	114.0840	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]Cl)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]Cl)(CCHH){1|C<4>,2|C<3>}	114.6050	0.000	1	114.6050	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]N)(CCHH){1|C<4>,2|C<3>}	116.7720	0.000	1	116.7720	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4357	3.131	3	114.4357	9.804	3	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	111.5820	0.000	1	111.5820	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5730	0.750	8	113.5730	0.562	8	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	118.1490	0.266	2	118.1490	0.071	2	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9940	0.000	1	112.9940	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]N)(CCHH){1|C<3>}	115.5318	0.607	4	115.5318	0.369	4	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCHH){1|C<3>,1|H<1>}	116.9330	0.000	1	116.9355	0.000	2	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCHH){1|C<3>}	116.9380	0.000	1	116.9355	0.000	2	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]N[6a]N)2(CCHH){1|C<3>}	116.4624	0.776	5	116.4624	0.601	5	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.1420	0.000	1	116.1420	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.8350	0.025	2	116.8350	0.001	2	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.9650	0.000	1	116.9650	0.000	1	115.2457	3.431	34	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.0288	1.317	4	112.0288	1.735	4	112.0288	1.735	4	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HP)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(PC[6a]CS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HP)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(PC[6a]CS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3910	0.000	1	114.3910	0.000	1	114.3910	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9745	1.479	2	112.9745	2.186	2	112.3132	0.916	5	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]N[5])(CC[6a]2N)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]CH)(H)2	C(N[5]C[5]N[5])(CC[6a]2N)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8723	0.102	3	111.8723	0.010	3	112.3132	0.916	5	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]N[5]H)(H)2	C(N[5]B[5]C[5])(C[5]C[5]2Fe)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]N[5]H)(H)2	C(N[5]B[5]C[5])(C[5]C[5]2Fe)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.5610	0.000	1	115.5610	0.000	1	115.5610	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]Cl)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]Cl)2(CCHH){1|C<3>,2|H<1>}	111.7730	0.194	2	111.7730	0.038	2	112.9155	2.374	10	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8150	0.000	1	114.8150	0.000	1	112.9155	2.374	10	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7040	1.022	5	113.7040	1.045	5	112.9155	2.374	10	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.1370	1.220	2	111.1370	1.490	2	112.9155	2.374	10	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[6a]HH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8910	0.000	1	113.8910	0.000	1	113.8910	0.000	1	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:O-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(H)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(H)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.6415	1.432	6	109.6415	2.051	6	109.6415	2.051	6	113.7399	5.578	75	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:2:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CC)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)2(CC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]CC)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)2(CC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.5640	1.489	2	114.5640	2.218	2	114.5640	2.218	2	114.5640	2.218	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CO)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]CO)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8860	0.000	2	113.8860	0.000	2	113.8860	0.000	2	114.9391	0.991	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	114.9391	0.991	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:N-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NC)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NC)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.5880	0.000	1	114.5880	0.000	1	114.5880	0.000	1	114.9391	0.991	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4340	0.000	1	115.4340	0.000	1	116.1300	0.363	3	114.9391	0.991	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.4780	0.000	2	116.4780	0.000	2	116.1300	0.363	3	114.9391	0.991	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:P-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]OP)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]OP)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.5420	0.429	2	114.5420	0.184	2	114.5420	0.184	2	114.9391	0.991	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	114.8964	0.844	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.7450	0.000	1	116.7450	0.000	1	116.0835	0.875	2	114.8964	0.844	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4220	0.000	1	115.4220	0.000	1	116.0835	0.875	2	114.8964	0.844	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4905	0.475	4	114.4905	0.226	4	114.4905	0.226	4	114.8964	0.844	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CC)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[5]CC)(H)2	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9740	0.000	1	113.9740	0.000	1	113.9740	0.000	1	114.8964	0.844	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CC)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5a]CC)(H)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.7680	0.000	1	114.7680	0.000	1	114.7680	0.000	1	114.7800	1.498	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]CC)(H)2	C(C[6]C[6]2)(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.1570	0.000	1	113.1570	0.000	1	113.1570	0.000	1	114.7800	1.498	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.1090	0.000	1	116.1090	0.000	1	115.5975	0.523	2	114.7800	1.498	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|C<3>}	115.0860	0.000	1	115.0860	0.000	1	115.5975	0.523	2	114.7800	1.498	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	C[6a](N[6a]C[6a,6a])2(CCFF)	C(C[6a]N[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	C[6a](N[6a]C[6a,6a])2(CCFF){3|C<3>}	113.1105	0.121	2	113.1105	0.015	2	113.1105	0.015	2	113.3150	1.470	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CCHH)	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>}	112.7850	0.000	1	112.7850	0.000	1	113.4172	2.404	4	113.3150	1.470	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a])2(CCHH)	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a])2(CCHH){1|C<4>,1|N<2>,1|N<3>}	112.6075	0.655	2	113.6280	3.339	3	113.4172	2.404	4	113.3150	1.470	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a])2(CCHH)	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a])2(CCHH){1|N<2>,2|N<3>}	115.6690	0.000	1	113.6280	3.339	3	113.4172	2.404	4	113.3150	1.470	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|N<3>}	112.4360	0.000	1	112.4360	0.000	1	114.0167	1.714	11	113.8426	1.341	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]C)(CCHH){2|C<3>}	114.4920	0.993	2	114.4920	0.986	2	114.0167	1.714	11	113.8426	1.341	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CCHH){2|C<3>}	114.0955	1.371	8	114.0955	1.879	8	114.0167	1.714	11	113.8426	1.341	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHH)	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHH){1|O<1>,2|C<3>}	113.7890	0.385	2	113.7890	0.148	2	113.7890	0.148	2	113.8426	1.341	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH){1|O<1>,2|C<3>}	113.2540	1.069	2	113.2540	1.143	2	113.3905	1.001	4	113.8426	1.341	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	114.4720	0.000	1	114.4720	0.000	1	113.3905	1.001	4	113.8426	1.341	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CCHH){1|O<1>,2|C<3>}	112.5820	0.000	1	112.5820	0.000	1	113.3905	1.001	4	113.8426	1.341	17	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a])(CCHH)	C(C[6a]C[6a,6a]N[6a])(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a])(CCHH){1|C<4>,1|H<1>,3|C<3>}	114.3870	0.000	1	114.3870	0.000	1	113.0023	1.578	3	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCHH)	C(C[6a]C[6a,6a]N[6a])(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCHH){1|H<1>,4|C<3>}	112.3100	0.529	2	112.3100	0.280	2	113.0023	1.578	3	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6,6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(CCHH)	C(C[6a]C[6,6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(CCHH){1|F<1>,1|N<2>,1|O<1>,2|C<3>}	110.5940	0.000	1	110.5940	0.000	1	110.5940	0.000	1	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:O[6a]-2:C-4:	C(C[6a]C[6,6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(CCHH)	C(C[6a]C[6,6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(CCHH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	116.1560	0.000	1	116.1560	0.000	1	116.1560	0.000	1	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(CCHH){1|C<4>,1|F<1>,1|O<2>,2|C<3>}	111.6580	0.000	1	111.6580	0.000	1	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CCHH){1|N<2>,2|C<3>,2|N<3>}	111.4850	0.839	6	111.4850	0.703	6	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CCHH){1|N<3>,1|O<1>,1|O<2>}	112.4370	0.000	1	112.4370	0.000	1	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.3912	3.063	4	113.8140	4.453	10	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|H<1>,2|C<3>}	113.7163	1.721	4	113.8140	4.453	10	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|O<1>,2|N<3>}	115.0960	0.000	1	113.8140	4.453	10	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|Se<2>,1|N<3>,1|O<1>}	114.6140	0.000	1	113.8140	4.453	10	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.2190	0.000	1	112.2190	0.000	1	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	111.7530	0.000	1	111.7530	0.000	1	112.7559	3.531	20	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	114.0980	0.000	1	114.0980	0.000	1	112.7392	1.012	6	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]S)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]S)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	112.1090	0.000	1	112.1090	0.000	1	112.7392	1.012	6	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCHH){1|C<3>,1|O<1>,1|O<2>}	112.6910	0.000	1	112.6910	0.000	1	112.7392	1.012	6	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	113.8400	0.000	1	113.8400	0.000	1	112.7392	1.012	6	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CCHH){1|C<3>,1|H<1>,1|O<1>}	111.8485	0.131	2	111.8485	0.017	2	112.7392	1.012	6	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCHH)	C(C[6a]N[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCHH){1|O<1>,2|C<3>,2|C<4>}	113.3090	0.311	2	113.3090	0.097	2	113.3090	0.097	2	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:O-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(H)2(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(H)2(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.5313	0.498	6	112.5313	0.248	6	112.5313	0.248	6	112.7978	2.471	39	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:Br-1:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(Br)2	C(CC[6a]Br2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBr2C)	C(C[6a]C[6a]2)(CBrHH)(Br)2	C(CC[6a]Br2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBr2C){1|C<3>,2|H<1>}	119.1080	0.000	1	119.1080	0.000	1	119.1080	0.000	1	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(Br)(H)	C(CC[6a]BrH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrCH)	C(C[6a]C[6a]2)(CH3)(Br)(H)	C(CC[6a]BrH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrCH){1|C<3>,2|H<1>}	116.7120	0.223	2	116.7120	0.050	2	116.7120	0.050	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(C)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)(C)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	110.5440	0.914	2	110.5440	0.835	2	110.5440	0.835	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(Cl)(H)	C(CC[6a]ClH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CClCH)	C(C[6a]C[6a,6a]C[6a])(CH3)(Cl)(H)	C(CC[6a]ClH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CClCH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	116.2910	0.000	1	116.2910	0.000	1	116.2910	0.000	1	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(CCFF)	C(C[6a]C[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(CCFF){1|C<3>,1|C<4>,1|F<1>,1|N<2>,1|O<2>}	114.9640	0.000	1	114.9640	0.000	1	115.2930	0.216	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a]2)(CF3)(F)2	C(CC[6a]FF)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCFF){1|H<1>,2|C<3>}	115.6220	0.000	1	115.6220	0.000	1	115.2930	0.216	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]N[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]N[6a]H)(CCHH){1|C<4>,1|N<2>,2|C<3>}	114.6690	0.000	1	114.6690	0.000	1	114.6690	0.000	1	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,3|C<3>}	110.2200	1.176	4	110.2200	1.383	4	110.2200	1.383	4	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCHH){1|H<1>,4|C<3>}	114.8480	0.000	1	114.8480	0.000	1	112.1345	11.817	4	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(CCHH)	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(CCHH){3|C<3>}	115.3510	0.000	1	115.3510	0.000	1	112.1345	11.817	4	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH){1|H<1>,2|C<3>}	108.8880	0.000	1	108.8880	0.000	1	112.1345	11.817	4	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CClHH)(H)2	C(CC[6a]HH)(Cl)(H)2	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CCHH){2|C<3>}	109.4510	0.000	1	109.4510	0.000	1	112.1345	11.817	4	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,3|C<3>}	112.6610	0.000	1	112.6610	0.000	1	112.6610	0.000	1	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	113.8240	0.000	1	113.8240	0.000	1	113.2510	0.657	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CF3)(H)2	C(CC[6a]HH)(F)3	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6780	0.000	1	112.6780	0.000	1	113.2510	0.657	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[6a]-3:C-4:	C(C[6a]C[4,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[4,6a]C[4,6a]Se[4])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[4,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[4,6a]C[4,6a]Se[4])(C[6a]C[6a]C)(CCHH){1|Se<2>,1|C<2>,1|C<3>}	112.7810	0.451	2	112.7810	0.204	2	112.7810	0.204	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	112.4920	0.000	1	112.4920	0.000	1	114.3335	9.724	13	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,4|C<4>}	112.1660	2.286	3	111.9147	3.735	4	114.3335	9.724	13	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH){1|N<3>,1|O<2>,4|C<3>}	111.1610	0.000	1	111.9147	3.735	4	114.3335	9.724	13	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH){1|Al<5>,1|C<3>,2|C<4>,2|H<1>}	116.5900	0.000	1	115.7730	8.873	8	114.3335	9.724	13	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,3|C<4>}	115.9550	0.626	3	115.7730	8.873	8	114.3335	9.724	13	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>,2|H<1>}	116.5930	4.686	3	115.7730	8.873	8	114.3335	9.724	13	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,1|I<1>,2|C<3>}	111.9500	0.000	1	115.7730	8.873	8	114.3335	9.724	13	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(C[6a]C[5a,6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]2)2(CCHH)	C(C[6a]C[5a,6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]2)2(CCHH){1|N<3>,1|O<2>,5|C<3>}	111.7055	0.839	2	111.7055	0.704	2	111.7055	0.704	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a,6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(CCHH)	C(C[6a]C[5a,6a]C[6a,6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(CCHH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	112.4950	0.000	1	112.4950	0.000	1	112.4950	0.000	1	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,3|C<3>}	112.9740	0.000	1	112.9740	0.000	1	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	117.1020	0.000	1	117.1020	0.000	1	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6,6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6,6a]H)(CCHH){1|C<4>,1|O<2>,3|C<3>}	116.5690	0.437	2	116.5690	0.191	2	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]C)(CCHH){1|S<2>,2|C<3>,2|H<1>}	113.3060	0.000	1	113.3060	0.000	1	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|S<4>,3|C<3>}	111.6660	0.000	1	111.6660	0.000	1	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	116.1185	0.309	2	116.1185	0.095	2	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH){1|S<2>,3|C<3>}	112.4900	0.401	4	112.4900	0.161	4	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]N[5a,6,6a]C[5a])(C[6a]C[6a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]N[5a,6,6a]C[5a])(C[6a]C[6a,6a]C)(CCHH){1|H<1>,4|C<3>}	112.0040	0.000	1	112.0040	0.000	1	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	111.7980	0.000	1	111.7980	0.000	1	113.8704	4.405	14	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6,6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<4>,3|C<3>}	112.4815	0.647	4	112.4815	0.419	4	112.4815	0.419	4	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]N[6a])(CCHH)	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]N[6a])(CCHH){1|C<4>,6|C<3>}	113.5085	1.368	2	113.5085	1.872	2	113.3839	4.740	7	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	115.8940	0.000	1	115.8940	0.000	1	113.3839	4.740	7	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(CCHH){1|C<4>,2|C<3>,2|H<1>}	111.1600	1.044	2	111.1600	1.089	2	113.3839	4.740	7	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]H)(CCHH){2|C<3>,2|C<4>}	114.2280	2.799	2	114.2280	7.833	2	113.3839	4.740	7	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[6a,6a]C[5,6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(CCHH)	C(C[6a]C[6a,6a]C[5,6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(CCHH){1|N<2>,1|N<3>,3|C<3>,3|H<1>}	112.6075	0.972	2	112.6075	0.945	2	112.6075	0.945	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	112.0955	0.234	2	112.0955	0.055	2	112.0955	0.055	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[5a,6a]C)(CCHH){1|H<1>,1|N<3>,3|C<3>}	111.2490	0.000	1	111.2490	0.000	1	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	114.1635	3.231	2	114.1635	10.438	2	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]C)(CCHH){1|C<4>,4|C<3>}	111.2565	1.039	4	111.2565	1.080	4	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(CCHH){1|H<1>,4|C<3>}	112.9460	0.000	1	112.9460	0.000	1	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH){1|H<1>,1|N<2>,5|C<3>}	114.6915	0.525	2	114.6915	0.276	2	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|C<4>,1|H<1>,3|C<3>}	109.3060	3.586	4	110.5851	8.080	8	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	110.9040	0.675	2	110.5851	8.080	8	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,4|C<3>}	112.8245	0.862	2	110.5851	8.080	8	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,3|C<3>}	113.5855	3.392	2	114.6375	5.326	4	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	115.5370	0.000	1	114.6375	5.326	4	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	115.8420	0.000	1	114.6375	5.326	4	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH){1|H<1>,1|N<3>,5|C<3>}	112.6545	0.412	2	112.6545	0.170	2	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH){1|H<1>,4|C<3>}	113.8420	0.000	1	113.8420	0.000	1	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,3|C<3>}	115.3680	0.000	1	115.3680	0.000	1	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]S[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a,6a]C[6a,6a]S[6a])(C[6a]C[6a]H)(CCHH){1|C<4>,3|C<3>}	114.4090	2.277	2	114.4090	5.184	2	112.6250	6.647	28	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.2327	2.961	4	112.0650	6.714	5	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(CCHH){1|C<4>,2|C<3>}	111.3940	0.000	1	112.0650	6.714	5	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|N<3>,1|O<1>}	109.8490	0.000	1	109.8490	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|C<4>,4|C<3>}	112.7616	0.767	7	112.8572	0.411	13	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(CCHH){5|C<3>}	112.9688	0.501	6	112.8572	0.411	13	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,2|C<4>}	113.4043	0.402	3	112.8968	0.593	5	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH){1|Si<4>,1|C<3>,1|H<1>}	112.1355	0.343	2	112.8968	0.593	5	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.8755	1.958	2	112.6777	2.034	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.2820	0.000	1	112.6777	2.034	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	110.8380	0.000	1	110.8380	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|N<3>}	112.7870	0.000	1	112.7870	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|N<3>}	114.5420	0.000	1	114.5420	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	112.6795	0.630	2	114.0978	3.337	12	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	114.6805	0.937	2	114.0978	3.337	12	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	114.0980	2.158	7	114.0978	3.337	12	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	115.7680	0.000	1	114.0978	3.337	12	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a]C[6a])2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a]C[6a])2(CCHH){1|C<3>,2|C<4>,2|N<2>,2|O<2>}	113.5342	0.425	6	113.5342	0.181	6	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6,6a]C)(C[6a]C[6a]C)(CCHH){1|C<3>,2|C<4>}	113.7680	1.262	4	113.7680	1.593	4	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]Br)(C[6a]C[6a]Br)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]Br)(C[6a]C[6a]Br)(CCHH){1|C<3>,1|C<4>,1|H<1>}	109.8850	4.318	2	109.8850	18.642	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	116.3970	0.000	1	116.3970	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.3410	1.054	5	113.7098	1.299	10	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>}	113.4300	0.554	2	113.7098	1.299	10	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>}	114.1260	0.000	1	113.7098	1.299	10	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.4030	0.000	1	113.7098	1.299	10	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){3|C<3>}	112.0040	0.000	1	113.7098	1.299	10	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|O<2>}	111.8080	1.309	7	111.8192	1.318	13	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	112.0060	0.000	1	111.8192	1.318	13	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(CCHH){1|O<2>,2|C<3>}	111.7974	1.173	5	111.8192	1.318	13	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	110.6210	0.000	1	110.6210	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH){1|C<4>,2|C<3>}	112.1056	0.955	8	112.3147	1.192	9	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	113.9870	0.000	1	112.3147	1.192	9	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(CCHH){4|C<3>}	112.7280	0.484	3	112.7280	0.234	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>}	113.4080	1.649	2	115.6562	11.473	11	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	118.2830	0.000	1	115.6562	11.473	11	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	116.2550	0.303	2	115.6562	11.473	11	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){3|C<3>}	115.7682	4.339	6	115.6562	11.473	11	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCHH){2|C<3>}	115.8770	0.000	1	115.8770	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	113.4510	0.000	1	111.7170	2.256	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]C)(CCHH){1|O<2>,2|C<3>}	110.8500	0.051	2	111.7170	2.256	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH){1|H<1>,2|C<3>}	112.3330	0.000	1	112.3330	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH){2|C<3>}	112.7730	0.000	1	112.7730	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	114.9100	1.478	2	114.9100	2.184	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(CCHH){4|C<3>}	112.7780	0.000	1	112.7780	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]2)2(CCHH){1|C<3>,2|C<4>,4|N<2>}	114.5750	2.875	3	114.5750	8.264	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.3760	0.000	1	112.3760	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|Br<1>,1|C<3>,1|C<4>}	113.9493	1.960	6	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<2>,1|C<3>,1|C<4>}	112.1245	0.351	2	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.7105	3.009	2	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.9720	0.000	1	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>}	113.3030	2.101	8	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.1625	2.344	2	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>}	113.1445	2.484	4	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|N<3>,2|C<3>}	112.7450	0.000	1	113.4773	3.750	26	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	112.4804	1.588	307	112.4818	2.483	313	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	112.8565	0.745	4	112.4818	2.483	313	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH){1|H<1>,2|C<3>}	111.4880	0.000	1	112.4818	2.483	313	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)2(CCHH){3|C<3>}	112.3820	0.000	1	112.4818	2.483	313	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	113.8225	1.083	2	113.8225	1.172	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Ge)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Ge)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.4059	2.675	10	114.4059	7.155	10	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<2>,1|C<3>,1|C<4>}	115.5190	1.001	6	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<2>,1|C<3>,1|H<1>}	114.4030	0.000	1	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.9507	2.498	268	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|C<4>,1|N<3>}	113.8165	1.929	4	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|C<4>}	114.7854	1.932	18	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	114.3378	2.145	15	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<4>,2|C<3>}	113.4330	1.782	10	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Ga<3>,1|C<3>,1|H<1>}	113.1660	0.000	1	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|H<1>,2|C<3>}	117.3707	2.283	3	114.8784	5.862	326	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.2617	2.223	3	114.4363	2.627	6	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	114.6110	1.240	3	114.4363	2.627	6	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH){1|C<3>,2|H<1>}	115.8686	2.090	12	115.8686	4.368	12	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	116.6910	0.000	1	116.6910	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|C<4>}	113.7350	4.073	2	113.0325	2.714	8	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>}	112.7100	0.464	5	113.0325	2.714	8	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){2|C<3>}	113.2400	0.000	1	113.0325	2.714	8	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.2870	0.569	2	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	113.6943	1.933	3	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	113.9158	1.023	4	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1551	2.417	154	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,1|N<2>,1|N<3>}	117.6945	0.969	2	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	112.7443	0.583	3	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|C<3>}	112.7590	0.000	1	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	112.6543	3.389	3	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>}	114.7980	0.000	1	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){1|Ru<9>,1|C<3>,1|H<1>}	116.2733	3.132	3	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)2(CCHH){3|C<3>}	112.9300	0.927	5	114.1316	5.633	181	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|B<3>,1|C<3>,1|H<1>,2|C<4>}	113.1510	0.447	2	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	113.7740	2.003	2	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	114.7760	1.980	20	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>,2|C<4>}	115.0350	1.379	30	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	110.2880	0.000	1	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|Si<4>,1|C<4>,1|H<1>,2|C<3>}	115.4928	0.762	6	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|Si<4>,1|H<1>,3|C<3>}	115.4000	0.000	1	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.4515	3.071	2	114.7808	2.899	64	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	113.2500	1.783	4	113.2500	3.181	4	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	114.6860	1.344	2	114.6860	1.805	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,3|C<3>}	113.7517	1.269	3	113.7517	1.610	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]N)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]N)(CCHH){3|C<3>}	113.5675	1.283	2	113.5675	1.647	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CCHH){2|C<3>}	112.7800	0.000	1	112.7800	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]S)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]S)2(CCHH){1|C<3>,2|C<4>}	110.8227	0.731	3	110.8227	0.534	3	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.0923	1.042	4	113.0923	1.086	4	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Si[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]Si[5])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>,3|C<4>}	115.2235	0.663	4	115.2235	0.439	4	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.9340	0.000	1	112.9340	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	111.5200	0.822	2	111.5200	0.675	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH){1|H<1>,6|C<3>}	111.0780	0.308	2	111.0780	0.095	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.1864	0.786	5	113.3341	0.521	8	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH){1|C<3>,1|H<1>}	113.5803	0.665	3	113.3341	0.521	8	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,2|C<3>}	112.5270	0.000	1	112.5270	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	115.9360	0.000	1	115.3055	0.795	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>}	114.6750	0.000	1	115.3055	0.795	2	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]O)2(CCHH)	C(C[6a]C[6a]2)(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]N[6a]O)2(CCHH){1|Pd<4>,1|C<3>,1|H<1>}	114.5120	0.000	1	114.5120	0.000	1	113.7951	5.277	1104	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	112.8430	0.000	1	112.8430	0.000	1	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]C)(CCHH){1|C<3>,1|N<3>,1|O<1>}	114.8743	0.330	6	114.8743	0.109	6	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]2)(CCHH){1|O<1>,4|C<3>}	115.2390	0.000	1	115.2390	0.000	1	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(CCHH){1|H<1>,1|O<1>,3|C<3>}	110.7590	0.000	1	110.7590	0.000	1	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	111.8020	1.957	2	111.8020	3.831	2	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	117.3050	0.000	1	117.3050	0.000	1	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a]2)(CCHH){1|H<1>,1|O<1>,3|C<3>}	111.8200	0.000	1	111.8200	0.000	1	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>}	112.5023	0.746	9	112.5023	0.556	9	113.3335	2.978	22	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCHH){1|O<1>,2|C<3>}	112.0040	0.000	1	112.0040	0.000	1	111.9310	0.011	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a]N[6])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(H)2	C(CC[6a]HH)(H)3	C[6a](N[6a]C[6a]N[6])(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	111.8580	0.000	1	111.8580	0.000	1	111.9310	0.011	2	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:H-1:O-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(H)(O)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CH3)(H)(O)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.8965	4.830	4	108.8965	23.327	4	108.8965	23.327	4	113.7203	5.459	1227	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.1140	0.000	1	113.1140	0.000	1	113.1140	0.000	1	110.9590	1.633	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,1|H<1>,1|N<3>}	111.7520	0.000	1	111.7520	0.000	1	110.5998	0.876	6	110.9590	1.633	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	110.0973	0.660	4	110.0973	0.436	4	110.5998	0.876	6	110.9590	1.633	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	111.4580	0.000	1	111.4580	0.000	1	110.5998	0.876	6	110.9590	1.633	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	121.5680	0.000	1	121.5680	0.000	1	114.6575	11.696	6	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	112.8540	0.000	1	112.8540	0.000	1	114.6575	11.696	6	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.7620	0.000	1	113.7620	0.000	1	114.6575	11.696	6	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.2537	0.616	3	113.2537	0.380	3	114.6575	11.696	6	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Ge-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CGeHH)(H)2	C(CC[6a]HH)(GeN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CGeHH)(H)2	C(CC[6a]HH)(GeN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFN)(H)2	C(CC[6a]HH)(NO)(F)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CFFN)(H)2	C(CC[6a]HH)(NO)(F)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4350	0.000	1	113.4350	0.000	1	113.4350	0.000	1	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	118.5260	0.000	1	118.5260	0.000	1	113.3468	5.812	14	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9484	1.972	13	112.9484	3.889	13	113.3468	5.812	14	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O[6a])(CCHH)	C(C[6a]C[6a,6a]C[6a])(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O[6a])(CCHH){5|C<3>}	115.3800	0.000	1	115.3800	0.000	1	113.1776	4.339	5	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	112.1460	3.219	2	112.1460	10.360	2	113.1776	4.339	5	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]I)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]I)(CCHH){2|H<1>,3|C<3>}	113.1080	0.082	2	113.1080	0.007	2	113.1776	4.339	5	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.2960	0.000	1	113.2960	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	114.6150	0.673	2	114.6150	0.453	2	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]Cr)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]Cr)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.9760	0.000	1	111.9760	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.8000	0.000	1	113.0166	2.281	10	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8184	1.458	9	113.0166	2.281	10	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	116.8070	1.335	2	116.8070	1.782	2	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.3550	0.000	1	111.3550	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>}	110.9820	0.000	1	110.9820	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>}	114.8900	1.355	7	113.9486	4.043	11	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3012	2.030	4	113.9486	4.043	11	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|O<2>}	109.5950	1.096	2	109.5950	1.201	2	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.5490	0.000	1	112.5490	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|O<2>,2|H<1>,3|C<3>}	111.0980	0.000	1	111.0980	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	114.6710	0.000	1	114.6710	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	113.8170	0.000	1	113.8170	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,1|C<3>,1|H<1>}	111.7260	0.598	2	113.2231	3.501	9	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0592	2.051	5	113.2231	3.501	9	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){2|Br<1>,1|C<3>}	112.6300	1.462	2	113.2231	3.501	9	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(CCHH){4|C<3>}	113.5350	0.000	1	113.5350	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OH)(H)2	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(CCHH){1|C<3>,1|H<1>,1|N<2>}	112.2270	0.000	1	112.2270	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(ONi)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(ONi)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.7750	0.000	1	114.7750	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.7465	2.120	4	111.7465	4.494	4	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OS)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OS)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH){1|C<3>,1|F<1>,1|H<1>}	113.2080	0.000	1	113.2080	0.000	1	113.1753	3.874	52	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-2:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFS)(H)2	C(CC[6a]HH)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CFFS)(H)2	C(CC[6a]HH)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.3750	0.000	1	111.3750	0.000	1	111.3750	0.000	1	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	115.2210	1.358	3	115.1462	1.251	4	114.0294	2.989	8	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.9220	0.000	1	115.1462	1.251	4	114.0294	2.989	8	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3185	1.800	2	112.3185	3.239	2	114.0294	2.989	8	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6340	0.000	1	114.6340	0.000	1	114.0294	2.989	8	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCu)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCu)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3790	0.000	1	112.3790	0.000	1	114.0294	2.989	8	113.3765	4.486	88	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-2:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.0810	0.000	1	112.0810	0.000	1	112.0810	0.000	1	112.5753	4.133	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(OC[6a])(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(OC[6a])(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8100	0.000	1	114.8100	0.000	1	114.8100	0.000	1	112.5753	4.133	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHOO)(H)2	C(CC[6a]HH)(OC)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CHOO)(H)2	C(CC[6a]HH)(OC)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	110.8350	0.000	1	110.8350	0.000	1	110.8350	0.000	1	112.5753	4.133	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[5])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[5])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9060	0.000	1	111.9060	0.000	1	111.9060	0.000	1	114.2593	4.376	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(OC[6])(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(OC[6])(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH){1|C<3>,2|H<1>}	115.4360	0.668	2	115.4360	0.446	2	115.4360	0.446	2	114.2593	4.376	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[5])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[5])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:2:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-2:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCOO)(H)2	C(CC[6a]HH)(OC[6a])(CCHH)(OC)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCOO)(H)2	C(CC[6a]HH)(OC[6a])(CCHH)(OC)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6730	0.000	1	113.6730	0.000	1	113.6730	0.000	1	113.6730	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH){1|H<1>,2|C<3>}	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CCHH)	C(C[6a]C[5a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CCHH){2|H<1>,3|C<3>}	112.5430	0.000	1	112.5430	0.000	1	112.5430	0.000	1	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.4550	0.000	1	114.4550	0.000	1	114.4550	0.000	1	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	111.1001	0.809	7	111.1001	0.655	7	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.5502	2.558	18	113.5502	6.542	18	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.1546	0.523	5	112.1546	0.273	5	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[4a]H)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[4a]H)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	111.1280	0.000	1	111.1280	0.000	1	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[6]H)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[6]H)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.8023	2.083	4	112.8023	4.341	4	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	111.6650	2.609	2	111.6650	6.808	2	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[6a]Pd)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NC[6a]Pd)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	108.9755	0.391	2	108.9755	0.153	2	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCoC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCoC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	110.8830	0.000	1	110.8830	0.000	1	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCuC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCuC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.5816	2.120	5	112.5816	4.494	5	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.8350	1.006	5	112.8350	1.012	5	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NMnC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NMnC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.1873	1.830	3	112.1873	3.350	3	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NNiC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NNiC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	111.4930	0.682	2	111.4930	0.465	2	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NOsC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NOsC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.6020	0.000	1	112.6020	0.000	1	112.4306	4.242	56	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHS)(H)2	C(CC[6a]HH)(SRuC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHS)(H)2	C(CC[6a]HH)(SRuC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	107.7790	0.000	1	107.7790	0.000	1	107.7790	0.000	1	112.3879	4.465	59	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	118.2080	0.000	1	118.2080	0.000	1	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	115.7340	1.453	3	115.7340	2.112	3	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBrCH){1|H<1>,2|C<3>}	118.3770	1.027	2	118.3770	1.054	2	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBrCH){1|C<3>,1|H<1>,1|O<2>}	115.7725	0.538	2	115.7725	0.290	2	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBrCH){1|Br<1>,1|C<3>,1|H<1>}	115.9720	0.000	1	115.9720	0.000	1	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	116.3330	1.065	10	116.3330	1.133	10	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	115.5990	0.000	1	115.5990	0.000	1	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(COO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(COO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	122.1520	0.000	1	122.1520	0.000	1	116.7030	3.050	21	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	116.2593	1.316	3	116.2593	1.731	3	116.2593	1.731	3	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH)	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH){1|C<3>,2|H<1>}	116.2160	0.000	1	116.2160	0.000	1	116.2160	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CCO)(Cl)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CClCH)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CCO)(Cl)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CClCH){1|H<1>,2|C<3>}	113.8180	0.000	1	113.8180	0.000	1	113.8180	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(Cl)(H)	C(CC[6a]ClH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CCHH)(Cl)(H)	C(CC[6a]ClH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	116.7160	0.000	1	116.7160	0.000	1	116.7160	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(Cl)(H)	C(CC[6a]ClH)(NHS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CClCH)	C(C[6a]C[6a]2)(CHHN)(Cl)(H)	C(CC[6a]ClH)(NHS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CClCH){1|H<1>,2|C<3>}	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CFF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,2|H<1>}	111.5310	0.000	1	111.5310	0.000	1	111.5310	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(F)(H)	C(CC[6a]FH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CHHN)(F)(H)	C(CC[6a]FH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	112.3530	0.000	1	112.3530	0.000	1	112.3530	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	110.6510	0.000	1	110.6510	0.000	1	111.2120	0.629	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CNO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CNO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.7730	0.000	1	111.7730	0.000	1	111.2120	0.629	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(H)2	C(CC[6a]HH)(COO)(F)2	C[6a](C[6a]N[6a]H)(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCFF)(H)2	C(CC[6a]HH)(COO)(F)2	C[6a](C[6a]N[6a]H)(C[6a]O[6a]O)(CCHH){1|C<3>}	112.8330	0.000	1	112.8330	0.000	1	112.8330	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	112.5390	0.000	1	112.5390	0.000	1	112.5390	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6,6a]O)(CCHH)	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6,6a]O)(CCHH){2|C<3>,2|C<4>}	115.6790	0.000	1	115.6790	0.000	1	115.6790	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	112.6380	0.699	2	112.6380	0.488	2	113.6933	2.615	4	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH){2|H<1>,5|C<3>}	113.5440	0.000	1	113.5440	0.000	1	113.6933	2.615	4	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,3|C<3>}	115.9530	0.000	1	115.9530	0.000	1	113.6933	2.615	4	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	111.7820	0.000	1	111.7820	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	110.3250	0.000	1	110.3250	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3303	0.571	3	112.3303	0.326	3	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7586	1.994	5	113.7586	3.977	5	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.9755	0.049	2	113.2656	1.710	10	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0881	1.421	8	113.2656	1.710	10	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.7510	0.513	2	113.7510	0.264	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){5|C<3>}	112.7860	0.000	1	112.7860	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.6258	0.409	6	112.6258	0.167	6	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.0520	0.000	1	112.0520	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.4647	1.568	3	112.4647	2.458	3	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|O<2>}	111.9700	0.000	1	111.9700	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	112.3790	0.000	1	112.3790	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	111.2615	1.620	2	111.2615	2.624	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.1290	0.000	1	110.5977	10.418	9	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.1562	3.147	8	110.5977	10.418	9	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]O)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]O)2(CCHH){1|C<3>,2|H<1>}	112.6975	0.530	2	112.6975	0.281	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCO)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,3|C<3>}	112.6210	0.000	1	112.6210	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5360	0.000	1	112.5360	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[4]Cl)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[4]Cl)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0190	0.000	1	114.0190	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1573	2.356	4	113.1573	5.552	4	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	114.2440	0.000	1	114.2440	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9610	2.090	4	113.9610	4.369	4	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6622	2.010	5	113.6622	4.040	5	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.3110	0.000	1	114.3110	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	111.9715	4.035	2	111.9715	16.285	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,1|C<4>,1|H<1>}	111.7830	0.000	1	111.7830	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.0070	0.000	1	112.0830	0.758	8	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.0939	0.940	7	112.0830	0.758	8	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]O)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]O)2(CCHH){1|C<3>,2|H<1>}	113.0000	0.288	2	113.0000	0.083	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.5130	0.000	1	111.5130	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	115.9615	0.149	2	115.9615	0.022	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.2900	2.253	2	114.2900	5.075	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	112.7260	0.000	1	113.7046	2.485	13	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3080	1.125	9	113.7046	2.485	13	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	115.2207	2.284	3	113.7046	2.485	13	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.2320	0.000	1	111.2320	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.5760	0.000	1	112.8820	0.635	3	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5350	0.740	2	112.8820	0.635	3	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.4440	0.000	1	111.4440	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.5080	0.000	1	112.5080	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	113.5460	0.000	1	113.5460	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	112.8520	0.000	1	112.8520	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(CCHH){5|C<3>}	117.1730	0.000	1	117.1730	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.2310	0.000	1	112.2310	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	116.0365	1.374	4	116.0365	1.889	4	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	112.3575	0.100	2	112.3575	0.010	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	109.5160	0.000	1	113.8830	14.761	3	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	116.0665	0.957	2	113.8830	14.761	3	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|H<1>,2|C<3>}	112.5400	0.000	1	112.5400	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>}	114.0335	3.116	2	114.0335	9.711	2	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.0395	2.772	18	112.8875	6.962	35	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|N<3>}	115.8220	0.000	1	112.8875	6.962	35	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|F<1>,1|O<2>}	112.2905	1.384	2	112.8875	6.962	35	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	114.5810	0.000	1	112.8875	6.962	35	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	113.8805	1.470	2	112.8875	6.962	35	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7825	2.572	11	112.8875	6.962	35	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CPdO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CPdO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.2590	0.000	1	111.2590	0.000	1	112.9667	4.591	155	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:N-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(H)(N)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(H)(N)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8200	2.059	2	114.8200	4.240	2	114.8200	4.240	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	113.9280	0.000	1	113.9280	0.000	1	112.0940	6.727	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]C[6a])(CCHH)	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]C[6a])(CCHH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	110.2600	0.000	1	110.2600	0.000	1	112.0940	6.727	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[5a,6a]C[5,6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]C[5])(CCHH)	C(C[6a]C[5a,6a]C[5,6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]C[5])(CCHH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	110.5910	0.000	1	110.5910	0.000	1	110.5910	0.000	1	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	115.1800	0.000	1	115.1800	0.000	1	113.4495	5.989	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH){1|N<3>,2|C<3>,2|H<1>}	111.7190	0.000	1	111.7190	0.000	1	113.4495	5.989	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	114.5450	0.000	1	114.5450	0.000	1	111.7176	2.536	20	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	111.5687	1.486	19	111.5687	2.209	19	111.7176	2.536	20	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NB[5]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NB[5]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.6320	0.000	1	116.6320	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.6597	1.640	3	114.6597	2.690	3	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,3|C<3>}	114.9020	0.000	1	114.9020	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	116.4027	1.371	11	115.9627	3.283	16	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.9948	2.431	5	115.9627	3.283	16	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0467	2.219	11	112.8494	4.942	12	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	110.6790	0.000	1	112.8494	4.942	12	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.4185	0.340	2	112.4185	0.116	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,3|C<3>}	117.5320	0.000	1	117.5320	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.9860	3.090	3	114.9860	9.549	3	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	114.6740	0.000	1	114.6740	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<2>}	115.0910	0.000	1	115.0910	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.2990	0.000	1	113.2990	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.8295	2.185	12	112.5950	3.130	49	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5190	1.640	37	112.5950	3.130	49	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.3260	0.000	1	114.3260	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|Cl<1>,1|C<3>,1|C<4>}	103.9690	0.447	2	103.9690	0.200	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.7540	1.383	4	114.5178	1.714	5	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5730	0.000	1	114.5178	1.714	5	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[3]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[3]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.5720	0.000	2	109.5720	0.000	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5]C)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[5,6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5]C)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[5,6a]H)(CCHH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	119.0240	0.000	1	119.0240	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.2020	0.000	1	115.2020	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3190	0.016	2	112.3190	0.000	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[5a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.6780	0.000	1	111.6780	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.7140	1.329	2	113.8157	0.915	3	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0190	0.000	1	113.8157	0.915	3	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.9740	0.000	1	115.9740	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	110.2830	0.000	1	110.2830	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	109.3350	1.138	2	112.0088	3.228	14	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4544	1.477	12	112.0088	3.228	14	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCoC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCoC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8495	0.581	2	112.8495	0.337	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCu2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCu2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.2660	0.000	1	110.2660	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCuC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCuC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.7835	0.121	4	111.7835	0.015	4	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.3860	0.000	1	114.3860	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0410	0.000	1	113.0410	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NIrC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NIrC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.2710	0.000	1	111.2710	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NMgC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NMgC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.5925	1.655	2	110.5925	2.740	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdC)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdC)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	110.9980	0.000	1	110.9980	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,3|C<3>}	114.1800	1.649	2	114.1800	2.719	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdS)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdS)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>,3|C<4>}	117.0310	0.000	1	117.0310	0.000	1	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NRuN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NRuN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8012	0.920	4	111.8012	0.847	4	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NZnC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NZnC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5430	0.873	2	112.5430	0.761	2	113.0931	6.069	147	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:O-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OCrC)(H)2	C[6a](C[6a]C[6a]Cr)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHO)(H)2	C(CC[6a]HH)(OCrC)(H)2	C[6a](C[6a]C[6a]Cr)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.6800	1.317	5	113.6800	1.735	5	113.6800	1.735	5	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SAu2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SAu2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4640	0.000	1	115.4640	0.000	1	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1330	0.000	1	114.1330	0.000	1	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5800	1.880	4	112.5800	3.534	4	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCuC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SCuC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.0370	0.000	1	109.0370	0.000	1	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SIr2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SIr2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.2543	2.140	3	115.2543	4.579	3	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7730	0.000	1	113.7730	0.000	1	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SNi2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SNi2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5536	2.099	20	113.5536	4.406	20	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SPd2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SPd2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2342	1.808	6	114.2342	3.267	6	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SRh2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SRh2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8945	1.870	2	111.8945	3.498	2	113.5578	4.434	39	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:H-1:O-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)(O)	C(CC[6a]HO)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(H)(O)	C(CC[6a]HO)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.3145	1.165	2	108.3145	1.356	2	108.3145	1.356	2	113.2300	5.713	414	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHO)(H)2	C(CC[6a]HH)(COO)(OH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHO)(H)2	C(CC[6a]HH)(COO)(OH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	111.1220	0.000	1	111.1220	0.000	1	111.1220	0.000	1	111.1220	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CClCH)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CClCH){1|C<3>,2|H<1>}	115.4570	0.000	1	115.4570	0.000	1	115.4570	0.000	1	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[5a]O)(CN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.1050	0.110	4	113.1050	0.012	4	113.1050	0.012	4	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1978	2.030	6	114.2473	3.451	7	113.5751	4.843	16	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){2|Cl<1>,1|C<3>}	114.5440	0.000	1	114.2473	3.451	7	113.5751	4.843	16	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2470	0.000	1	112.2470	0.000	1	113.5751	4.843	16	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3317	1.738	4	112.0716	2.603	5	113.5751	4.843	16	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|C<3>}	111.0310	0.000	1	112.0716	2.603	5	113.5751	4.843	16	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.7480	0.543	2	116.7480	0.295	2	113.5751	4.843	16	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.3690	0.000	1	111.3690	0.000	1	113.5751	4.843	16	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1000	0.000	1	113.1000	0.000	1	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCH)(OH)(H)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCH)(OH)(H)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH){4|C<3>}	114.8510	0.000	1	114.8510	0.000	1	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCN)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCN)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.5085	0.021	2	113.5085	0.000	2	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCO)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCO)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.9070	0.000	1	114.9070	0.000	1	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCO)(ON)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCO)(ON)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6470	0.000	1	113.6470	0.000	1	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6240	1.489	3	112.6240	2.218	3	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.7177	1.927	3	115.7177	3.712	3	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.0840	0.383	2	111.3267	0.250	3	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8120	0.000	1	111.3267	0.250	3	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]O)(ON[6])(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3310	0.000	1	114.3310	0.000	1	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.6665	0.783	2	113.4166	2.053	9	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6309	1.547	7	113.4166	2.053	9	113.5043	2.698	25	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:S-2:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFS)(H)2	C(CC[6a]HH)(COO)(SN)(F)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCFS)(H)2	C(CC[6a]HH)(COO)(SN)(F)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	110.7390	0.000	1	110.7390	0.000	1	110.7390	0.000	1	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(COO)(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(COO)(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.4600	0.000	1	112.4600	0.000	1	112.4600	0.000	1	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCH)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCH)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.5690	0.000	1	114.5690	0.000	1	114.5690	0.000	1	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHNO)(H)2	C(CC[6a]HH)(NCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHNO)(H)2	C(CC[6a]HH)(NCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	113.4529	3.131	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:2:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:C-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CNO)(CN)(OH)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CNO)(CN)(OH)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	115.0760	0.000	1	115.0760	0.000	1	115.0760	0.000	1	115.1870	0.025	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:2:2:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCOO)(Cl)(H)	C(CC[6a]ClH)(CNO)(OH)2	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CCOO)(Cl)(H)	C(CC[6a]ClH)(CNO)(OH)2	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	115.2980	0.000	1	115.2980	0.000	1	115.2980	0.000	1	115.1870	0.025	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CCO)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CCO)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CCHH){2|C<3>}	111.9100	0.793	2	111.9100	0.629	2	112.8093	2.741	3	112.8093	2.741	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	114.6080	0.000	1	114.6080	0.000	1	112.8093	2.741	3	112.8093	2.741	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	115.5560	0.000	1	115.5560	0.000	1	115.5560	0.000	1	115.5560	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	114.1400	0.000	1	114.1400	0.000	1	114.1400	0.000	1	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	111.8945	2.790	2	111.8945	7.782	2	111.8945	7.782	2	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,1|F<1>,1|H<1>}	116.0285	1.927	2	115.7038	3.403	5	115.7038	3.403	5	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	115.4873	2.185	3	115.7038	3.403	5	115.7038	3.403	5	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.5420	0.000	1	111.5420	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7590	0.000	1	112.7590	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCN)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCN)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.8920	0.000	1	111.8920	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	118.8560	0.000	1	118.8560	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9080	0.000	1	112.9080	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.2730	0.000	1	115.2730	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1150	0.921	2	114.1150	0.848	2	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CNO)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CNO)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.9810	0.000	1	114.9810	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CNO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CNO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0110	0.000	1	114.0110	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0850	0.000	1	113.0850	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4490	0.000	1	113.4490	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.7470	0.000	1	115.7470	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.6400	0.000	1	112.6400	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|F<1>}	111.5030	0.000	1	111.5030	0.000	1	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	118.6963	4.205	3	117.2057	20.676	4	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	112.7340	0.000	1	117.2057	20.676	4	114.5105	8.373	19	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	112.6310	0.000	1	112.6310	0.000	1	112.8605	0.105	2	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	113.0900	0.000	1	113.0900	0.000	1	112.8605	0.105	2	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|I<1>}	115.2800	0.000	1	115.2800	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	112.4870	0.000	1	112.4870	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4738	1.000	6	113.4738	0.999	6	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2110	0.000	1	112.2110	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8020	0.000	1	113.8020	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1033	1.297	14	112.1033	1.684	14	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	112.7270	0.000	1	112.7270	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>}	112.5900	0.000	1	112.5900	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.1850	0.000	1	113.4697	3.585	158	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	116.1560	0.000	1	113.4697	3.585	158	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4989	1.887	152	113.4697	3.585	158	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	111.7583	1.392	4	113.4697	3.585	158	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9900	0.679	2	112.9900	0.461	2	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8804	1.044	18	113.8804	1.089	18	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CNO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5213	0.752	3	112.5213	0.565	3	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2330	0.000	1	112.2330	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.6975	1.566	2	110.6975	2.453	2	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2968	0.954	18	112.2968	0.909	18	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8395	1.776	8	113.8395	3.153	8	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]Br)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]Br)2(CCHH){1|C<3>,2|H<1>}	114.8860	0.000	1	114.8860	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	114.4920	0.000	1	114.4920	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.0973	1.437	3	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5082	1.391	175	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<4>,2|C<3>}	113.0330	0.000	1	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|N<3>}	112.9210	0.000	1	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|C<3>}	110.2270	0.000	1	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){2|Br<1>,1|C<3>}	113.7953	3.377	3	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){2|Cl<1>,1|C<3>}	110.1380	0.000	1	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){3|C<3>}	112.4290	0.000	1	113.4589	2.097	186	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8515	0.397	2	112.8515	0.157	2	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5477	2.872	3	113.5477	8.248	3	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.8457	0.441	3	115.8457	0.195	3	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.2988	1.137	6	113.2988	1.293	6	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COS)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(COS)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.5820	0.000	1	112.5820	0.000	1	113.3842	2.653	439	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3688	1.488	5	113.3688	2.215	5	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	112.4900	0.000	1	112.4900	0.000	1	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0220	0.000	1	114.0220	0.000	1	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0355	0.666	8	114.0355	0.443	8	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0820	1.221	7	115.0820	1.491	7	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0550	1.443	8	114.0550	2.082	8	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NPdC)(COO)(H)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NPdC)(COO)(H)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	109.7130	0.000	2	109.7130	0.000	2	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NSnC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NSnC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.6670	0.322	2	111.6670	0.104	2	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NSnC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NSnC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8850	0.000	1	112.8850	0.000	1	113.6943	2.756	35	113.4649	2.958	503	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCH)(CNO)(NC)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCH)(CNO)(NC)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0370	1.438	2	115.0370	2.069	2	115.0370	2.069	2	114.9154	2.390	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCO)(COS)(ON)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCO)(COS)(ON)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6380	0.000	1	114.6380	0.000	1	113.8245	1.324	2	114.9154	2.390	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCO)2(OO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCO)2(OO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0110	0.000	1	113.0110	0.000	1	113.8245	1.324	2	114.9154	2.390	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCS)(H)2	C(CC[6a]HH)(COO)2(SC)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCS)(H)2	C(CC[6a]HH)(COO)2(SC)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.8540	0.000	1	116.8540	0.000	1	116.8540	0.000	1	114.9154	2.390	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCH)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCH)3	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9210	0.000	1	115.9210	0.000	1	115.9210	0.000	1	114.9625	0.872	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCH)(CNO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCH)(CNO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.9900	0.817	2	114.9900	0.668	2	114.6430	0.695	3	114.9625	0.872	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CNO)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CNO)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9490	0.000	1	113.9490	0.000	1	114.6430	0.695	3	114.9625	0.872	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.1030	0.000	1	114.1030	0.000	1	114.1030	0.000	1	114.1030	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3376	1.248	7	112.3376	1.559	7	112.3579	2.487	11	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.6770	0.000	1	115.6770	0.000	1	112.3579	2.487	11	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]O)(CCHN)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	110.5770	0.000	1	110.5770	0.000	1	112.3579	2.487	11	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	112.0810	0.000	1	112.0810	0.000	1	112.3579	2.487	11	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.2390	0.000	1	111.2390	0.000	1	112.3579	2.487	11	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CN[5]O)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0480	0.000	2	113.0480	0.000	2	112.6257	0.468	4	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[5]Pd)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NC[5]Pd)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2035	0.831	2	112.2035	0.690	2	112.6257	0.468	4	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHNP)(H)2	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CHNP)(H)2	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|F<1>}	113.1247	2.553	3	113.1247	6.516	3	113.1247	6.516	3	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:B[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]C[6]H)(H)2	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CB[5]C[6]H)(H)2	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1020	0.000	1	113.1020	0.000	1	113.1020	0.000	1	112.6592	2.302	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CC[6a]S)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CC[6a]S)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.5910	0.000	1	115.5910	0.000	1	115.5910	0.000	1	115.5910	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](N[6a]C[6a,6a])2(CCFF)	C(C[6a]N[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](N[6a]C[6a,6a])2(CCFF){3|C<3>}	113.8093	1.761	10	113.8093	3.100	10	113.8093	3.100	10	113.2429	3.172	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CCHH)	C(C[6a]N[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>}	112.9275	0.900	2	112.9275	0.810	2	113.9413	3.489	3	113.2429	3.172	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a])2(CCHH)	C(C[6a]N[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a])2(CCHH){1|N<2>,2|N<3>}	115.9690	0.000	1	115.9690	0.000	1	113.9413	3.489	3	113.2429	3.172	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](N[6a]N[6a])2(CCHH)	C(C[6a]N[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](N[6a]N[6a])2(CCHH){1|C<3>}	112.2729	1.528	8	112.2729	2.336	8	112.2729	2.336	8	113.2429	3.172	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]I)(CCFF)	C(C[6a]C[6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]I)(CCFF){2|C<3>}	111.6460	0.000	1	111.6460	0.000	1	111.6460	0.000	1	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(CCHH){1|C<3>,2|N<3>}	113.6440	0.000	1	113.6440	0.000	1	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]C)(CCHH){2|C<3>}	115.4310	0.000	1	115.4310	0.000	1	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH){1|Cl<1>,2|C<3>}	114.2790	0.000	1	114.0867	0.661	3	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	113.1950	0.000	1	114.0867	0.661	3	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH){3|C<3>}	114.7860	0.000	1	114.0867	0.661	3	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	111.1980	0.000	1	111.1980	0.000	1	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH){1|C<4>,2|C<3>}	113.6830	0.000	1	113.6830	0.000	1	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|N<3>}	117.1580	0.000	1	117.1580	0.000	1	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	115.4980	0.000	1	115.4980	0.000	1	114.3191	2.846	9	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHH)	C(C[6a]N[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHH){1|O<1>,2|C<3>}	113.4960	1.638	2	113.4960	2.682	2	113.4960	2.682	2	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	S[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]S[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]S[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(CCHH){1|O<1>,2|C<3>}	114.9270	0.000	1	114.9270	0.000	1	114.9270	0.000	1	114.0336	2.772	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(CCFF)	C(C[6a]C[6,6a]N[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(CCFF){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	114.1260	0.000	1	114.1260	0.000	1	114.1260	0.000	1	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CClCH)(H)2	C(CC[6a]HH)(CHHO)(Cl)(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CClCH)(H)2	C(CC[6a]HH)(CHHO)(Cl)(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	114.6460	0.137	2	114.6460	0.019	2	114.6460	0.019	2	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a,6a])(CCHH)	C(C[6a]C[5,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a,6a])(CCHH){2|C<3>,2|C<4>,2|H<1>}	114.0690	0.000	1	114.0690	0.000	1	113.2240	1.428	2	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]Si[5])(N[6a]C[6a])(CCHH)	C(C[6a]C[5,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]Si[5])(N[6a]C[6a])(CCHH){1|C<3>,1|O<2>,4|C<4>}	112.3790	0.000	1	112.3790	0.000	1	113.2240	1.428	2	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:O[6a]-2:C-4:	C(C[6a]C[5,6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(O[6a]C[6a])(CCHH)	C(C[6a]C[5,6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(O[6a]C[6a])(CCHH){2|O<1>,3|C<3>}	118.0650	0.909	3	118.0650	0.827	3	118.0650	0.827	3	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(N[6a]C[6a,6a])(CCHH)	C(C[6a]C[5a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(N[6a]C[6a,6a])(CCHH){1|H<1>,4|C<3>}	109.8750	0.000	1	109.8750	0.000	1	109.8750	0.000	1	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[5a,6,6a]C[6])(N[6a]C[6a])(CCHH)	C(C[6a]C[6,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[5a,6,6a]C[6])(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	117.1940	0.000	1	117.1940	0.000	1	117.1940	0.000	1	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a])(CCHH)	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a])(CCHH){1|C<4>,1|H<1>,3|C<3>}	111.3042	1.494	4	111.3042	2.232	4	112.5951	5.100	10	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]N[6a])(CCHH)	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]N[6a])(CCHH){1|H<1>,3|C<3>}	111.5170	0.000	1	111.5170	0.000	1	112.5951	5.100	10	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CCHH)	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	111.9465	2.692	2	113.1020	4.196	4	112.5951	5.100	10	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CCHH)	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CCHH){1|H<1>,1|N<3>,3|C<3>}	114.2575	0.036	2	113.1020	4.196	4	112.5951	5.100	10	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCHH)	C(C[6a]C[6a,6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	116.8090	0.000	1	116.8090	0.000	1	112.5951	5.100	10	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	115.6210	0.000	1	115.6210	0.000	1	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.6080	0.000	1	112.6080	0.000	1	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|C<4>}	111.9540	0.000	1	111.9540	0.000	1	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<2>,1|C<3>,1|N<3>}	115.2250	0.000	1	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|O<2>}	114.9890	1.146	2	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,2|N<3>}	114.5550	0.000	1	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|S<2>}	112.4625	0.107	2	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<3>,2|C<3>}	114.6323	1.401	10	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|O<2>,2|C<3>}	113.9680	1.544	3	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|S<2>,2|C<3>}	114.8010	0.000	1	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){3|C<3>}	114.2000	0.000	1	114.3767	1.698	21	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<2>}	110.8650	2.315	2	110.8650	5.360	2	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	114.2070	0.000	1	114.2070	0.000	1	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a])(CCHH){1|O<2>,2|C<3>}	114.0200	0.000	1	114.0200	0.000	1	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|O<1>,2|N<3>}	116.9890	0.000	1	115.6285	3.702	2	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|Se<2>,1|N<3>,1|O<1>}	114.2680	0.000	1	115.6285	3.702	2	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|H<1>,2|C<3>}	110.4030	0.000	1	110.4030	0.000	1	113.9907	3.089	31	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(O[6a]C[6a])(CCHH){1|C<3>,1|N<3>,1|O<1>}	115.9730	0.000	1	115.9730	0.000	1	113.5473	2.775	6	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	114.9680	0.000	1	114.9680	0.000	1	113.5473	2.775	6	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	112.0550	0.000	1	112.0550	0.000	1	113.5473	2.775	6	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]I)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]I)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	113.8880	0.000	1	113.8880	0.000	1	113.5473	2.775	6	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]N)(O[6a]B[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]N)(O[6a]B[6a])(CCHH){1|O<2>,2|C<3>}	112.2000	0.000	2	112.2000	0.000	2	113.5473	2.775	6	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCuCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NCuCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	107.9140	0.000	1	107.9140	0.000	1	113.0806	10.493	5	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NMnCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NMnCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.7400	0.246	2	113.7400	0.061	2	113.0806	10.493	5	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NPdCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NPdCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	116.8680	0.000	1	116.8680	0.000	1	113.0806	10.493	5	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NZnCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHN)(H)2	C(CC[6a]HH)(NZnCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.1410	0.000	1	113.1410	0.000	1	113.0806	10.493	5	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHS)(H)2	C(CC[6a]HH)(SCOO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CHHS)(H)2	C(CC[6a]HH)(SCOO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	111.1980	0.000	1	111.1980	0.000	1	111.1980	0.000	1	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6]HH)(H)2	C(C[6]C[6]2Cr)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6]HH)(H)2	C(C[6]C[6]2Cr)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.6980	0.000	1	112.6980	0.000	1	112.6980	0.000	1	113.7715	4.885	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	114.7340	0.000	1	114.7340	0.000	1	114.7340	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	115.0480	0.000	1	115.0480	0.000	1	115.0480	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CBrCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	117.2050	0.000	1	117.2050	0.000	1	117.2050	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	115.2450	0.247	2	115.2450	0.061	2	115.2450	0.061	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:P-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHP)(Cl)(H)	C(CC[6a]ClH)(PC[6a]2O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CClHP)(Cl)(H)	C(CC[6a]ClH)(PC[6a]2O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	116.0490	0.000	1	116.0490	0.000	1	116.0490	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(Cl)(H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CC[5]HH)(Cl)(H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	111.7170	0.000	1	111.7170	0.000	1	111.7170	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a,6a]-3:C[6,6a]-3:C-4:	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(CCFF)	C(C[6a]C[6a,6a]C[6,6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(CCFF){1|C<2>,2|H<1>,4|C<3>}	114.3440	0.000	1	114.3440	0.000	1	114.3440	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCFF){1|C<4>,1|H<1>,3|C<3>}	113.8130	1.769	2	113.9890	1.658	3	114.1543	0.703	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCFF){2|H<1>,3|C<3>}	114.3410	0.000	1	113.9890	1.658	3	114.1543	0.703	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6,6a]H)(CCFF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6,6a]H)(CCFF){5|C<3>}	114.4520	0.000	1	114.4520	0.000	1	114.1543	0.703	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]H)(CCFF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]H)(CCFF){5|C<3>}	114.3160	0.000	1	114.3160	0.000	1	114.1543	0.703	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a,6a]C[6a])(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCFF){1|N<2>,2|C<3>,2|H<1>}	114.1910	0.000	1	114.1910	0.000	1	114.1543	0.703	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCFF){1|C<3>,1|H<1>,1|S<2>}	114.5730	0.000	1	114.5730	0.000	1	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCFF){1|H<1>,2|C<3>}	114.3130	0.000	1	114.3130	0.000	1	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CCFF){2|C<3>}	111.2585	0.302	2	111.2585	0.091	2	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFF){1|C<3>,1|C<4>,1|H<1>}	112.2445	0.740	2	112.2445	0.548	2	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCFF){1|C<3>,2|H<1>}	112.3710	0.000	1	112.3710	0.000	1	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCFF){1|C<3>,2|H<1>}	114.5280	0.927	5	114.5280	0.859	5	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,1|H<1>,1|N<2>}	112.8630	0.000	1	112.5336	0.960	8	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,2|H<1>}	112.4866	1.049	7	112.5336	0.960	8	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]O)2(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CCFF)(F)2	C[6a](C[6a]C[6a]O)2(CCFF){1|C<3>,2|H<1>}	113.0973	0.302	3	113.0973	0.091	3	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCFF){1|C<3>,1|H<1>,1|O<2>}	112.9380	0.000	1	112.9380	0.000	1	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6a]C[6a]O)2(CCFF)	C(C[6a]C[6a]2)(CCFF)(F)2	C(CC[6a]FF)(CF3)(F)2	C[6a](C[6a]C[6a]O)2(CCFF){1|C<3>,2|H<1>}	113.5730	0.000	1	113.5730	0.000	1	113.0790	1.517	25	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCFF)	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCFF){1|C<4>,4|C<3>}	118.6560	0.000	1	119.2470	0.699	2	121.2190	12.016	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCFF)	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCFF){5|C<3>}	119.8380	0.000	1	119.2470	0.699	2	121.2190	12.016	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	C[6a](C[6a]C[6a]2)2(CCFF)	C(C[6a]C[6a]2)(CCHH)(F)2	C(CC[6a]FF)(CCHH)(H)2	C[6a](C[6a]C[6a]2)2(CCFF){1|C<4>,6|C<3>}	125.1630	0.000	1	125.1630	0.000	1	121.2190	12.016	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	B[5,5]-4:C-4:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH)	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH){1|C<3>,2|H<1>}	117.6250	0.000	1	117.6250	0.000	1	116.2845	3.594	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	B[5,5]-4:C-4:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	114.9440	0.000	1	114.9440	0.000	1	116.2845	3.594	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(F)(H)	C(CC[6a]FH)(CCFH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CCFH)(F)(H)	C(CC[6a]FH)(CCFH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	113.7173	0.421	3	113.7173	0.177	3	113.7173	0.177	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBHH)(H)2	C(BC[6a]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CBHH)(H)2	C(BC[6a]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9820	1.411	2	115.9820	1.992	2	115.6133	1.404	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBHH)(H)2	C(BC[6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CBHH)(H)2	C(BC[6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8760	0.000	1	114.8760	0.000	1	115.6133	1.404	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:Br-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CBrCH)(H)2	C(CC[6a]HH)(CCCO)(Br)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CBrCH)(H)2	C(CC[6a]HH)(CCCO)(Br)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CCHH){1|H<1>,3|C<3>}	114.1640	0.030	2	114.1640	0.001	2	114.1640	0.001	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CCCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CCCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3090	0.000	1	113.3090	0.000	1	112.8050	0.508	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CBrCH)(H)2	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3010	0.000	1	112.3010	0.000	1	112.8050	0.508	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(H)2	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CClCH)(H)2	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	113.9030	0.000	1	113.9030	0.000	1	113.9030	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(H)2	C(CC[6a]HH)(CBrHH)(F)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCFF)(H)2	C(CC[6a]HH)(CBrHH)(F)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5360	0.000	1	112.5360	0.000	1	112.6937	0.327	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(H)2	C(CC[6a]HH)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCFF)(H)2	C(CC[6a]HH)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	112.7725	0.786	2	112.7725	0.617	2	112.6937	0.327	3	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(H)2	C(CC[6a]HH)(CHHN)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCFH)(H)2	C(CC[6a]HH)(CHHN)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.6610	0.000	1	111.6610	0.000	1	112.9050	3.095	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(H)2	C(CC[6a]HH)(CHHO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCFH)(H)2	C(CC[6a]HH)(CHHO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|F<1>,1|H<1>}	114.1490	0.000	1	114.1490	0.000	1	112.9050	3.095	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	B[6a]-3:C[6a]-3:C-4:	C(C[6a]B[6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](B[6a]C[6a,6a]C[6])(C[6a]C[6a,6a]Br)(CCHH)	C(C[6a]B[6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](B[6a]C[6a,6a]C[6])(C[6a]C[6a,6a]Br)(CCHH){5|C<3>}	111.8140	0.000	1	111.8140	0.000	1	112.6310	1.335	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	B[6a]-3:C[6a]-3:C-4:	C(C[6a]B[6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](B[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]Br)(CCHH)	C(C[6a]B[6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](B[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]Br)(CCHH){5|C<3>}	113.4480	0.000	1	113.4480	0.000	1	112.6310	1.335	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,3|C<3>}	112.1590	0.000	1	112.1590	0.000	1	113.3972	1.177	12	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]B[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]B[5])(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>,2|O<2>}	113.3210	0.000	1	113.3210	0.000	1	113.3972	1.177	12	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]H)(CCHH){1|O<1>,4|C<3>}	113.3133	1.445	6	113.3133	2.088	6	113.3972	1.177	12	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,4|C<3>}	113.7570	0.000	1	113.7570	0.000	1	113.3972	1.177	12	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5,6a]C[5,6a]2)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5,6a]C[5,6a]2)(C[6a]N[6a]O)(CCHH){1|Si<4>,4|C<3>}	113.7280	0.000	1	113.7280	0.000	1	113.3972	1.177	12	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]C)(CCHH){1|C<4>,5|C<3>}	114.1280	0.000	1	114.1280	0.000	1	113.3972	1.177	12	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5,6a]N[5,6a]N[5])(C[6a]C[6a,6a]C)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5,6a]N[5,6a]N[5])(C[6a]C[6a,6a]C)(CCHH){5|C<3>}	113.7930	0.000	1	113.7930	0.000	1	113.3972	1.177	12	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[5a,6a]C[5,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]2)(CCHH)	C(C[6a]C[5a,6a]C[5,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]2)(CCHH){7|C<3>}	110.8540	0.000	1	110.8540	0.000	1	112.3640	4.560	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[5a,6a]C[5,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(CCHH)	C(C[6a]C[5a,6a]C[5,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(CCHH){2|H<1>,5|C<3>}	113.8740	0.000	1	113.8740	0.000	1	112.3640	4.560	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(C[6a]C[5a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6,6a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(CCHH)	C(C[6a]C[5a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6,6a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(CCHH){1|H<1>,1|N<3>,5|C<3>}	111.3830	0.000	1	111.3830	0.000	1	112.4305	1.485	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(C[6a]C[5a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(CCHH)	C(C[6a]C[5a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(CCHH){1|H<1>,1|S<2>,4|C<3>}	114.1880	0.000	1	114.1880	0.000	1	112.4305	1.485	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(C[6a]C[5a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(C[6a]C[5a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|S<2>,5|C<3>}	112.2530	1.019	4	112.2530	1.038	4	112.4305	1.485	6	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6,6a]-3:C-4:	C(C[6a]C[5a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6,6a]C[6,6a]C[6])(CCHH)	C(C[6a]C[5a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6,6a]C[6,6a]C[6])(CCHH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>,2|N<2>}	113.2370	1.581	2	113.2370	2.500	2	113.2370	2.500	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[6a]C[5a,6a]C)(CCHH){2|S<2>,3|C<3>}	113.5235	0.186	2	113.5235	0.035	2	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[5a,6a]C)(CCHH){1|S<2>,4|C<3>}	114.9227	0.074	3	114.9227	0.005	3	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[5a,6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[5a,6a]H)(CCHH){1|S<2>,4|C<3>}	113.3590	0.000	1	113.3590	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(CCHH){1|C<4>,1|N<3>,3|C<3>}	114.9930	0.000	1	113.3320	2.070	3	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(CCHH){1|N<3>,1|O<2>,3|C<3>}	112.5015	0.045	2	113.3320	2.070	3	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,3|C<3>}	113.0370	0.000	1	114.8720	6.734	2	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CCHH){1|N<3>,1|O<2>,3|C<3>}	116.7070	0.000	1	114.8720	6.734	2	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]B[5a])(C[6a]N[5a]N[6a])(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]B[5a])(C[6a]N[5a]N[6a])(CCHH){1|C<3>,2|F<1>,2|N<2>,2|N<3>}	115.5820	0.000	1	115.5820	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C)(CCHH){1|H<1>,1|S<2>,3|C<3>}	113.6110	0.434	3	113.6110	0.189	3	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a,6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a,6a]H)(CCHH){1|H<1>,1|S<2>,3|C<3>}	115.4033	1.559	6	115.4033	2.431	6	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a,6a]H)(CCHH){1|H<1>,1|S<2>,3|C<3>}	113.7480	0.000	1	113.7480	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	115.6050	1.392	7	115.7408	1.373	10	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,1|N<4>,2|C<3>}	116.0577	0.384	3	115.7408	1.373	10	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH){1|C<4>,1|N<2>,3|C<3>}	115.6955	1.254	2	115.6955	1.572	2	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH){1|C<2>,1|C<4>,5|C<3>}	113.1290	0.000	1	113.1290	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|O<2>,3|C<3>}	113.5805	1.686	4	114.4330	3.644	7	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(CCHH){2|C<4>,3|C<3>}	115.5697	1.810	3	114.4330	3.644	7	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|C<4>,1|P<3>,3|C<3>}	114.6980	0.000	1	114.6980	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(CCHH){1|C<4>,5|C<3>}	115.5620	0.000	1	115.5620	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C)(CCHH){1|H<1>,4|C<3>}	113.2860	0.000	1	113.2860	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]C)(CCHH){2|H<1>,3|C<3>}	113.6650	1.334	2	113.6650	1.778	2	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[5a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[5a,6a]C)(CCHH){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	113.6195	0.114	2	113.6195	0.013	2	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5a,6a]C)(CCHH){1|S<2>,3|C<3>}	112.8885	1.578	4	112.8885	2.489	4	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]C)(CCHH){1|C<4>,4|C<3>}	114.2550	0.000	1	114.2550	0.000	1	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	114.4917	0.212	4	114.4917	0.045	4	114.5232	2.139	58	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6,6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>,3|C<4>}	113.9243	0.778	4	113.9243	0.605	4	113.9243	0.605	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C(C[6a]C[6,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])2(CCHH)	C(C[6a]C[6,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])2(CCHH){1|N<2>,2|C<3>,3|C<4>,3|H<1>}	112.2230	1.383	2	112.2230	1.913	2	112.2230	1.913	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]N[6,6a]N[6])(C[6a,6a]C[6a,6a]2)(CCHH)	C(C[6a]C[6a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]N[6,6a]N[6])(C[6a,6a]C[6a,6a]2)(CCHH){3|C<4>,4|C<3>}	119.9070	0.000	1	119.9070	0.000	1	119.9070	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a,6a]O[6])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a,6a]O[6])(C[6a]C[6a,6a]H)(CCHH){4|C<3>}	114.4890	0.000	1	114.4890	0.000	1	114.7127	1.102	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]C[6a])(CCHH)	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]C[6a])(CCHH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	114.3118	0.988	4	114.3118	0.975	4	114.7127	1.102	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6,6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6,6a]H)(CCHH){1|C<3>,4|C<4>}	116.1300	0.824	2	114.9610	2.185	4	114.7127	1.102	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6,6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6,6a]H)(CCHH){2|C<3>,3|C<4>}	113.7920	0.639	2	114.9610	2.185	4	114.7127	1.102	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCHH){1|C<3>,4|C<4>}	114.7770	0.000	1	114.7770	0.000	1	114.7127	1.102	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]O)(CCHH){1|H<1>,4|C<3>}	115.4830	0.000	1	115.4830	0.000	1	114.7127	1.102	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6,6a]-3:C-4:	C(C[6a]C[6a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(CCHH)	C(C[6a]C[6a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(CCHH){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	112.5680	0.351	2	113.1707	1.355	4	113.1707	1.355	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6,6a]-3:C-4:	C(C[6a]C[6a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(CCHH)	C(C[6a]C[6a,6a]C[6,6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(CCHH){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	113.7735	1.578	2	113.1707	1.355	4	113.1707	1.355	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]2)2(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]2)2(CCHH){7|C<3>}	114.1580	0.049	2	114.1580	0.002	2	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(CCHH){1|H<1>,1|N<2>,5|C<3>}	115.1140	0.000	1	115.1140	0.000	1	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|C<2>,5|C<3>}	112.7957	1.310	3	113.0365	0.955	6	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	113.2773	0.705	3	113.0365	0.955	6	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]S[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]S[6a])2(CCHH){1|N<2>,2|C<3>,2|S<2>}	113.2540	0.000	1	113.2540	0.000	1	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	112.4240	1.152	3	112.4240	1.327	3	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	113.5654	1.922	5	113.5654	3.696	5	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	113.5068	1.042	6	113.5068	1.086	6	113.3768	1.548	24	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	113.2187	0.645	3	113.3191	4.976	16	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.3423	2.479	13	113.3191	4.976	16	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]O[6a])(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]O[6a])(CCHH){1|H<1>,5|C<3>}	113.2570	0.000	1	113.2570	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,2|N<3>,2|O<1>}	113.9290	0.000	1	113.9290	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCHH){1|F<1>,4|C<3>}	117.0810	0.000	1	117.0810	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	112.4290	0.000	1	112.4290	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCHH){1|H<1>,4|C<3>}	115.9843	0.594	4	115.9843	0.353	4	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|N<2>,3|C<3>}	114.0340	0.000	1	113.1056	0.661	5	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	112.8735	0.722	4	113.1056	0.661	5	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|F<1>,1|H<1>,3|C<3>}	116.6838	0.339	4	115.4087	3.238	12	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,3|C<3>}	117.0500	0.000	1	115.4087	3.238	12	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	116.3670	0.065	2	115.4087	3.238	12	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.6770	1.520	5	115.4087	3.238	12	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH){2|H<1>,5|C<3>}	114.9920	0.000	1	114.9920	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH){1|H<1>,1|O<2>,3|C<3>}	112.1130	0.000	1	112.3580	0.120	2	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH){1|H<1>,4|C<3>}	112.6030	0.000	1	112.3580	0.120	2	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,3|C<3>}	112.6740	0.000	1	112.6740	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	112.3910	0.000	1	112.3910	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5,6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5,6a]C)(CCHH){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	110.5240	0.000	1	110.5240	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCHH){1|H<1>,4|C<3>}	113.3370	0.000	1	113.3370	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|C<4>,1|H<1>,3|C<3>}	113.0005	0.555	4	112.3334	1.927	8	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	113.0515	0.469	2	112.3334	1.927	8	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,4|C<3>}	110.2810	1.054	2	112.3334	1.927	8	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH){1|H<1>,6|C<3>}	113.7590	0.000	1	113.7590	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a,6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a,6a]C)(CCHH){1|H<1>,1|N<3>,3|C<3>}	115.9970	0.222	2	115.9970	0.049	2	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a,6a]C[6a])(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a,6a]C[6a])(CCHH){1|H<1>,6|C<3>}	114.6110	0.000	1	114.6110	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH){1|H<1>,3|C<3>}	113.2675	0.131	2	113.2675	0.017	2	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(CCHH){1|H<1>,3|C<3>}	113.7770	0.000	1	113.7770	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	114.6180	0.180	2	114.6180	0.032	2	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){2|H<1>,3|C<3>}	114.2500	0.000	1	114.2500	0.000	1	113.8732	3.783	66	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[4,3x6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[4,6]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[4,3x6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[4,6]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	119.7260	0.000	1	119.7260	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5,5]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5,5]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.7610	0.000	1	114.7610	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5,6]HN)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5,6]HN)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,2|O<2>}	115.5425	0.704	2	115.5425	0.495	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]C[6a]N)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]C[6a]N)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2630	0.000	1	114.2630	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>,2|H<1>}	113.8810	0.000	1	115.2480	3.737	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	116.6150	0.000	1	115.2480	3.737	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]HN)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[5a]HN)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1535	0.094	2	113.1535	0.009	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6,6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6,6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.9125	1.315	2	115.9125	1.728	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6,6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6,6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.3250	0.000	1	115.3250	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.7747	1.240	16	111.7747	1.539	16	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	113.7186	1.256	11	113.7186	1.577	11	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8590	0.000	1	111.8590	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.4963	1.411	3	111.4963	1.991	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CBHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CBHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0390	0.000	1	113.0390	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CB[5]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CB[5]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.4663	0.857	3	111.4663	0.735	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.2527	0.489	3	111.2527	0.239	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	116.5210	0.000	1	116.5210	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.9130	0.000	1	112.9130	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	111.4590	0.000	1	111.4590	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8703	2.072	7	112.8404	3.688	8	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	112.6310	0.000	1	112.8404	3.688	8	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCN)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCN)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	110.7655	0.978	2	110.7655	0.956	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.9500	0.000	1	114.9500	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCN)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCN)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.3290	0.000	1	113.3290	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	120.0750	0.000	1	120.0750	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4740	1.403	7	112.4740	1.969	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[4,6]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[4,6]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	118.5635	1.237	2	117.0040	8.061	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[4,6]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[4,6]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	113.8850	0.000	1	117.0040	8.061	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,5]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,5]C[6a])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	114.4640	0.000	1	114.4640	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	114.0450	0.000	1	114.0450	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CCHH){1|O<1>,2|N<3>}	113.4420	0.000	1	113.4420	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	116.8885	0.409	2	116.8885	0.168	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	117.3650	0.000	1	115.0292	2.237	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|P<4>}	113.7665	0.086	2	115.0292	2.237	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|Se<2>,1|C<3>,1|H<1>}	115.1240	0.529	2	115.0292	2.237	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]O)(CCHH){1|C<3>,1|C<4>}	112.5900	0.000	1	112.5900	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]H)(CCHH){1|N<3>,3|C<3>}	112.9690	0.000	1	112.9690	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	115.3030	3.847	2	115.3030	14.797	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	115.6687	1.544	15	115.7915	2.206	17	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	116.7130	0.068	2	115.7915	2.206	17	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C)(CCHH){2|C<3>}	114.3750	0.000	1	114.3750	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]C)(CCHH){1|S<2>,3|C<3>}	113.7190	0.000	1	113.7190	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.8410	1.681	2	113.3997	4.080	4	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,2|O<2>}	111.9585	1.050	2	113.3997	4.080	4	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	117.8730	0.252	2	115.0162	8.413	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	113.8605	1.737	2	115.0162	8.413	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	111.6140	0.000	1	115.0162	8.413	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)2(CCHH){1|C<3>,2|C<4>}	114.8890	0.000	1	114.8890	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH){1|O<2>,2|C<3>}	114.9110	0.000	1	114.9110	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|N<3>,1|O<1>}	111.3340	0.000	1	111.3340	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCHH){2|C<3>}	113.9762	0.354	4	113.9762	0.125	4	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH){6|C<3>}	110.3500	0.000	1	110.3500	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CCHH){4|C<3>}	115.0710	0.000	1	115.0710	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]Cl)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]Cl)(C[6a]N[6a]C)(CCHH){2|C<3>}	113.8420	0.000	1	113.8420	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(CCHH){3|C<3>}	114.9660	0.000	1	114.9660	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|B<3>,1|C<3>,1|H<1>}	114.6410	0.000	1	115.5258	3.644	13	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	115.5995	1.974	12	115.5258	3.644	13	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	112.2170	0.000	1	114.6990	2.861	4	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCHH){3|C<3>}	115.5263	0.430	3	114.6990	2.861	4	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCHH){2|C<3>}	115.5150	0.000	1	115.5150	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CCHH){2|C<3>}	116.9730	0.000	1	116.9730	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)2(CCHH){1|O<2>,2|C<3>}	112.2070	0.000	1	113.7817	2.416	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)2(CCHH){3|C<3>}	114.5690	1.055	2	113.7817	2.416	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	114.0680	0.000	1	112.3900	5.836	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	111.4480	0.000	1	112.3900	5.836	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	112.2428	2.793	5	112.3900	5.836	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(CCHH){1|C<2>,3|C<3>}	114.1767	1.623	8	114.3123	2.992	15	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(CCHH){1|H<1>,3|C<3>}	114.4673	1.964	7	114.3123	2.992	15	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]N)(CCHH){1|H<1>,1|N<2>,2|C<3>}	117.5580	0.000	1	117.5580	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<2>,1|C<3>,1|H<1>}	116.4850	1.046	7	114.2092	4.140	51	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	112.8173	0.358	3	114.2092	4.140	51	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	114.7415	0.878	4	114.2092	4.140	51	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.4905	1.748	25	114.2092	4.140	51	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	113.0334	1.692	7	114.2092	4.140	51	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,1|O<1>}	109.3220	0.844	2	114.2092	4.140	51	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	113.2383	0.777	3	114.2092	4.140	51	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.9850	0.827	2	113.9850	0.684	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(CCHH){1|C<2>,1|C<3>}	113.0860	0.000	1	113.7683	0.645	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(CCHH){1|C<3>,1|H<1>}	114.1095	0.769	2	113.7683	0.645	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	112.2510	0.266	2	112.2510	0.071	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>,3|C<4>}	113.3910	0.000	1	113.3910	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	115.3677	1.027	3	113.9728	7.092	8	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	110.0785	0.612	2	113.9728	7.092	8	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){2|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	113.0880	0.000	1	113.9728	7.092	8	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){2|C<3>,2|H<1>,2|O<2>}	116.2170	0.366	2	113.9728	7.092	8	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	110.0000	0.000	1	110.0000	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>,3|H<1>}	112.6590	0.000	1	114.0973	2.337	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	115.7030	0.000	1	114.0973	2.337	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,3|C<3>}	113.9300	0.000	1	114.0973	2.337	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|Cl<1>,1|C<3>,1|C<4>}	109.2170	1.537	2	109.2170	2.363	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]F)2(CCHH){1|H<1>,2|C<3>}	114.1350	0.000	1	114.1350	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	114.0304	1.540	7	114.0304	2.372	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|C<4>}	113.2930	2.232	2	114.4952	2.557	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	115.4310	0.000	1	114.4952	2.557	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|O<2>,2|C<3>}	114.7810	0.000	1	114.4952	2.557	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){3|C<3>}	115.6780	0.000	1	114.4952	2.557	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.2730	0.000	1	113.2730	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCHH){1|C<2>,1|C<3>,1|N<3>}	113.6685	1.705	2	113.6685	2.906	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>}	115.5820	1.014	2	115.5820	1.028	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>}	115.5140	1.697	2	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	113.1710	0.000	1	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.4460	0.000	1	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	112.5503	0.816	4	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4506	2.047	195	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	113.7290	1.056	3	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<4>,2|C<3>}	112.4465	0.640	2	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	113.6983	1.948	4	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Si<4>,1|C<3>,1|H<1>}	114.2225	2.126	2	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){2|Br<1>,1|C<3>}	112.9973	0.807	3	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){2|Cl<1>,1|C<3>}	116.4090	0.000	1	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){2|Ga<3>,1|C<3>}	115.1305	1.083	2	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){3|C<3>}	115.4285	1.330	2	114.3763	3.997	222	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(CCHH){2|C<3>,2|N<2>}	115.7210	3.609	2	115.7210	13.025	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CCHH){1|Cl<1>,1|H<1>,1|N<2>}	111.2910	0.000	1	111.2910	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHH){1|C<3>,1|H<1>}	112.7230	0.000	1	112.7230	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)2(CCHH){1|C<3>,2|H<1>}	112.4370	0.857	2	112.4370	0.734	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]H)(CCHH){4|C<3>}	115.2830	0.000	1	115.2830	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]N[5,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]N[5,6a]C)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	112.5710	0.000	1	112.5710	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]O)(CCHH){1|C<3>,1|N<2>}	114.1200	0.000	1	114.1200	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.8920	2.399	3	113.0013	3.465	6	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	112.1107	0.726	3	113.0013	3.465	6	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.2012	1.600	24	113.2012	2.560	24	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8479	1.817	12	113.0382	3.498	13	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	115.3210	0.000	1	113.0382	3.498	13	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CCHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7425	0.783	2	112.7425	0.613	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[3]HH)(H)2	C[6a](C[6a]C[3,5]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[3]HH)(H)2	C[6a](C[6a]C[3,5]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>,3|C<4>}	113.6780	0.000	1	113.6780	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]CH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]CH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	110.5670	0.000	1	110.5670	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.3684	1.683	9	114.3684	2.832	9	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	114.9830	0.000	1	114.9830	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8480	1.031	2	111.8480	1.063	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	114.8180	1.051	3	114.8180	1.105	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[5]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.1340	0.000	1	110.1340	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.5750	0.000	1	111.5750	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9060	0.532	3	111.9060	0.283	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	116.5195	0.653	2	116.5195	0.426	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(CCHH){1|H<1>,1|O<2>,3|C<3>}	113.6850	0.000	1	113.6850	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	116.1670	0.000	1	116.1670	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	115.1830	0.000	1	115.1830	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8915	1.399	4	114.6710	6.504	18	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	114.8937	2.795	14	114.6710	6.504	18	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3220	0.000	1	114.3220	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4950	2.076	2	114.4950	4.310	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	116.4620	0.000	1	116.4620	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	112.5940	0.000	1	112.5940	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.7300	1.461	2	115.7300	2.134	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CClCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CClCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.2415	0.227	2	113.2415	0.052	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CClHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CClHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){3|C<3>}	112.6850	0.000	1	112.6850	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CClHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CClHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|H<1>,2|C<3>}	115.2895	1.593	2	115.2895	2.538	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|N<3>}	112.5870	0.000	1	112.5870	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	114.5962	1.651	4	114.6747	1.571	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	114.7793	0.771	3	114.6747	1.571	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6,6,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6,6,6a]C)(C[6a]C[6a]C)(CCHH){1|C<3>,2|C<4>}	112.4288	1.897	4	112.4288	3.599	4	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCHH){1|C<4>,2|C<3>}	113.4800	0.956	4	113.4800	0.915	4	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCHH){2|C<3>}	112.6430	1.406	2	112.6430	1.976	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCHH){4|C<3>}	113.8740	0.000	1	113.8740	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH){2|C<3>}	113.4380	0.000	1	113.4380	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<2>,1|C<3>,1|H<1>}	114.2771	0.944	8	114.2771	0.892	8	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	113.5383	0.992	3	113.5383	0.984	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHH){1|C<3>,2|H<1>}	113.3880	0.000	1	113.3880	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.2230	3.333	22	115.0635	9.973	26	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	114.7290	2.111	3	115.0635	9.973	26	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	112.5590	0.000	1	115.0635	9.973	26	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C[3])(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C[3])(CCHH){1|H<1>,2|C<4>,3|C<3>}	113.4820	0.000	1	113.4820	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]N[5a,6a]C)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]N[5a,6a]C)(C[6a]C[6a]C)(CCHH){1|C<4>,2|C<3>}	113.9750	0.000	1	113.9750	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CCHH){1|C<3>,2|H<1>}	113.3885	0.008	2	113.3885	0.000	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	115.5320	0.000	1	115.5320	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCHH){2|C<3>}	117.2090	0.000	1	117.2090	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.6200	1.222	2	113.6200	1.493	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	116.8560	0.000	1	116.8560	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.7470	0.000	1	112.9349	2.992	27	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9036	1.756	26	112.9349	2.992	27	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCHH){1|C<4>,2|C<3>}	112.3420	0.000	1	112.3420	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	114.6325	0.060	2	114.6325	0.004	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.2140	0.000	1	112.2140	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	113.8687	0.301	3	113.8687	0.091	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>}	113.1708	1.446	5	113.1708	2.092	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.5080	0.000	1	113.1714	2.190	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0872	1.695	4	113.1714	2.190	5	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHO)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(CCHH){4|C<3>}	117.8650	0.000	1	117.8650	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7420	0.000	1	112.7420	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	115.4570	0.000	1	115.4570	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHNP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CHNP)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.2460	0.000	1	113.2460	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CIIN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CIIN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.5370	0.000	1	110.5370	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CLiBH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CLiBH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6875	0.622	2	113.6875	0.386	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[4]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[4]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.5880	0.000	1	110.5880	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]CH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]CH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	118.4845	1.334	2	118.4845	1.780	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]HH)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]HH)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(CCHH){1|C<3>,1|H<1>,1|N<4>,1|O<2>,2|C<4>}	112.7900	0.000	1	112.7900	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	120.4560	0.000	1	120.4560	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8487	2.417	6	113.8487	5.843	6	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.4950	0.352	2	109.4950	0.124	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]CH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]CH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.2610	0.000	1	115.2610	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3970	3.384	2	113.3970	11.453	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	116.8890	0.000	1	115.4427	1.737	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|F<1>,1|H<1>,1|N<3>,2|C<3>}	115.1300	0.000	1	115.4427	1.737	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<3>,2|C<3>,2|H<1>}	114.3090	0.000	1	115.4427	1.737	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6220	0.558	7	112.6220	0.311	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.8880	0.000	1	115.8880	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,3|C<3>}	112.1163	0.437	10	112.1163	0.191	10	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4957	0.792	3	114.4957	0.628	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.4600	0.000	1	116.4600	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6a]HH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6a]HH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	111.3705	0.556	2	111.3705	0.310	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3835	0.814	2	113.3835	0.662	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNiHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CNiHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6450	0.000	1	112.6450	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COsHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(COsHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6020	2.328	2	113.6020	5.419	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CP[4]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CP[4]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5755	1.562	2	113.5755	2.440	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CPtCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CPtCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.2525	2.266	2	114.2525	5.136	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CSiHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)(CSiHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	111.1340	0.000	1	111.1340	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	111.7880	0.996	2	111.7880	0.991	2	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	113.5013	0.739	3	113.5013	0.547	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.9396	1.472	39	114.9933	2.170	63	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>}	114.2543	1.030	16	114.9933	2.170	63	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	116.8475	1.585	2	114.9933	2.170	63	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>}	116.6957	0.355	6	114.9933	2.170	63	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	115.8161	3.342	14	116.4461	8.078	24	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	117.3053	1.946	6	116.4461	8.078	24	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	116.9965	1.170	2	116.4461	8.078	24	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|H<1>,2|C<3>}	117.7280	2.526	2	116.4461	8.078	24	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|Br<1>,1|C<3>,1|H<1>}	112.6792	1.033	4	112.3721	7.266	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.9627	4.445	3	112.3721	7.266	7	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|H<1>,1|N<2>}	113.7360	0.324	2	114.0505	3.997	79	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.2225	0.414	8	114.0505	3.997	79	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	114.0535	0.281	2	114.0505	3.997	79	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2844	1.145	25	114.0505	3.997	79	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	113.8934	2.595	42	114.0505	3.997	79	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(CCHH){4|C<3>}	113.4920	0.506	3	113.4920	0.256	3	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]HH)2(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]H)(CCHH){4|C<3>}	109.8180	0.000	1	109.8180	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CC[6a]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	114.4280	0.000	1	114.4280	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)2	C(CGe[5,3x6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHH)(H)2	C(CGe[5,3x6]HH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.7070	0.000	1	115.7070	0.000	1	114.1166	4.556	953	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]O)(CCHH){1|O<1>,2|C<3>}	114.7600	0.000	1	114.7600	0.000	1	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(CCHH){1|O<1>,4|C<3>}	112.8230	0.000	1	112.8230	0.000	1	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]2)(CCHH){1|O<1>,4|C<3>}	114.0540	0.000	1	114.0540	0.000	1	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	112.8340	0.000	2	112.8340	0.000	2	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<1>}	112.1175	0.979	2	112.1175	0.959	2	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|O<1>}	107.2860	0.747	2	107.2860	0.558	2	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C[3])(N[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C[3])(N[6a]C[6a]C)(CCHH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	117.6630	0.000	1	117.6630	0.000	1	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH){1|N<3>,2|O<1>}	115.8140	0.000	1	113.8000	3.083	3	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH){1|O<1>,2|C<3>}	112.7930	0.287	2	113.8000	3.083	3	112.7058	8.448	13	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH)	C(C[6a]N[5,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	114.6630	0.000	1	114.6630	0.000	1	114.6630	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH){2|C<3>,2|N<2>}	113.5740	0.000	1	114.8170	1.248	3	113.9679	1.221	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH){4|C<3>}	115.4385	0.424	2	114.8170	1.248	3	113.9679	1.221	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH)	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CCHH){4|C<3>}	112.8030	0.000	1	112.8030	0.000	1	113.9679	1.221	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(CCHH)	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(CCHH){1|C<4>,4|C<3>}	112.9430	0.000	1	112.9430	0.000	1	113.9679	1.221	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a,6a]C)(CCHH)	C(C[6a]N[5a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a,6a]C)(CCHH){4|C<3>}	113.7890	0.443	2	113.7890	0.196	2	113.9679	1.221	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a,6a]C)(CCHH)	C(C[6a]N[6a,6a]C[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a,6a]C)(CCHH){1|O<1>,4|C<3>}	113.4125	0.455	2	113.4125	0.207	2	113.4125	0.207	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|O<1>,4|C<3>}	113.8670	0.000	1	113.8670	0.000	1	114.7385	1.519	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHH)(H)2	C(CC[6a]HH)(CH3)(H)2	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	115.6100	0.000	1	115.6100	0.000	1	114.7385	1.519	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHI)(H)2	C(CC[6a]HH)(CCHH)(H)(I)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHI)(H)2	C(CC[6a]HH)(CCHH)(H)(I)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Ge-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CGeHH)(H)2	C(CC[6a]HH)(GeCl2C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CGeHH)(H)2	C(CC[6a]HH)(GeCl2C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.1945	1.788	2	115.1945	3.198	2	115.1945	3.198	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	115.3790	0.000	1	115.3790	0.000	1	113.6050	6.294	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CHHN)(H)2	C(CC[6a]HH)(NCCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,3|H<1>}	111.8310	0.000	1	111.8310	0.000	1	113.6050	6.294	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NBiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NBiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.5055	1.632	6	111.5055	2.663	6	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	109.5770	0.000	1	110.1537	0.564	3	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.4420	0.793	2	110.1537	0.564	3	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCCH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCCH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,2|O<2>}	108.9690	0.000	1	108.9690	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.3420	2.027	2	114.3420	4.107	2	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	109.7985	0.828	2	110.7419	2.339	8	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	109.3100	0.000	1	110.7419	2.339	8	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.4056	1.554	5	110.7419	2.339	8	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCaCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCaCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.5010	0.000	1	109.5010	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCdHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCdHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9090	1.048	3	112.9090	1.098	3	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCuCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCuCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8066	1.597	7	111.8066	2.549	7	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCuHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NCuHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4366	1.026	5	112.4366	1.053	5	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	110.3250	1.663	2	110.3250	2.766	2	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.3230	0.000	1	113.3230	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|F<1>}	113.5230	2.174	2	113.5230	4.725	2	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<4>}	111.4050	0.000	1	112.2253	5.581	121	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.6651	2.124	9	112.2253	5.581	121	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2781	2.393	111	112.2253	5.581	121	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NIrHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NIrHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.0870	0.000	1	116.0870	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NLiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NLiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.6270	0.000	1	110.6270	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.0940	1.953	2	110.0940	3.814	2	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdCC)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdCC)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	115.3100	0.000	1	115.3100	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdCH)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdCH)(H)2	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>,3|H<1>}	111.8240	0.348	2	111.8240	0.121	2	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdCH)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdCH)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	108.4720	0.000	1	108.4720	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,3|C<3>}	114.1820	2.144	2	114.1820	4.597	2	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.9640	2.414	5	112.9640	5.825	5	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPdHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.7390	0.413	3	111.7390	0.171	3	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPtCC)(H)2	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPtCC)(H)2	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.6230	0.000	1	113.6230	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPtCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NPtCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1880	0.000	1	113.1880	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NZnHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHN)(H)2	C(CC[6a]HH)(NZnHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	115.9110	0.000	1	115.9110	0.000	1	112.1414	5.044	183	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHP)(H)2	C(CC[6a]HH)(PO3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CHHP)(H)2	C(CC[6a]HH)(PO3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	113.6713	2.683	4	113.6713	7.199	4	113.6713	7.199	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PBCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PBCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.6780	0.000	1	112.2760	0.323	2	112.3365	3.829	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PBCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PBCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8740	0.000	1	112.2760	0.323	2	112.3365	3.829	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PCCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PCCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0295	1.959	2	114.0295	3.839	2	112.3365	3.829	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PC[6]BC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PC[6]BC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	113.4920	0.000	1	113.4920	0.000	1	112.3365	3.829	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PRhCC)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PRhCC)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	110.4640	0.960	4	110.4640	0.921	4	112.3365	3.829	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PSe2C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHP)(H)2	C(CC[6a]HH)(PSe2C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8715	2.355	2	113.8715	5.548	2	112.3365	3.829	11	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFHS)(H)2	C(CC[6a]HH)(SC[6a]NO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CFHS)(H)2	C(CC[6a]HH)(SC[6a]NO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.6650	0.000	1	109.6650	0.000	1	109.6650	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	110.9790	0.000	1	110.9790	0.000	1	111.3329	1.392	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	110.4890	1.484	2	110.4890	2.201	2	111.3329	1.392	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SNOO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SNOO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.0770	0.000	1	112.0770	0.000	1	111.3329	1.392	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SN[6]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SN[6]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.2020	0.000	1	112.2020	0.000	1	111.3329	1.392	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SO3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SO3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,2|C<3>}	110.2820	0.000	1	111.5470	3.200	2	111.3329	1.392	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SO3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(CC[6a]HH)(SO3)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){3|C<3>}	112.8120	0.000	1	111.5470	3.200	2	111.3329	1.392	7	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Si-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSiHH)(H)2	C(CC[6a]HH)(SiC3)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CSiHH)(H)2	C(CC[6a]HH)(SiC3)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.3555	1.422	2	113.3555	2.022	2	112.3794	1.409	5	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Si-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSiHH)(H)2	C(CC[6a]HH)(SiCFF)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CSiHH)(H)2	C(CC[6a]HH)(SiCFF)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.7287	0.469	3	111.7287	0.220	3	112.3794	1.409	5	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3,5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3,5]HH)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[3,5]HH)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4160	0.000	1	115.4160	0.000	1	115.4160	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HH)(H)2	C(C[3]C[3]2Se)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[3]HH)(H)2	C(C[3]C[3]2Se)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.9660	0.000	1	109.9660	0.000	1	112.3170	11.054	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HH)(H)2	C(C[3]C[3]N[3]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[3]HH)(H)2	C(C[3]C[3]N[3]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6680	0.000	1	114.6680	0.000	1	112.3170	11.054	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3x6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH){1|H<1>,2|C<3>}	112.0310	0.096	2	112.0310	0.009	2	112.0803	0.044	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3x6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH)	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.8920	0.000	1	111.8920	0.000	1	112.0803	0.044	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3x6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[3x6]HH)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3670	0.000	1	112.3670	0.000	1	112.0803	0.044	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4,6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4,6]HH)(H)2	C(C[4,6]C[4,6]2C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4,6]HH)(H)2	C(C[4,6]C[4,6]2C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3940	3.393	2	113.3940	11.510	2	113.3940	11.510	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]ClH)(H)2	C(C[4]C[4]N[4]H)(CC[6a]HH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4]ClH)(H)2	C(C[4]C[4]N[4]H)(CC[6a]HH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5050	0.000	1	112.5050	0.000	1	112.5050	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]B[4]C[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]B[4]C[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4920	0.000	1	115.4920	0.000	1	114.6689	9.854	10	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4,5]C[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4,5]C[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	120.1210	0.099	2	116.9765	13.187	4	114.6689	9.854	10	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4,5]C[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4,5]C[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>,2|C<4>}	113.8320	0.025	2	116.9765	13.187	4	114.6689	9.854	10	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1130	0.000	1	112.1130	0.000	1	114.6689	9.854	10	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]N[4]C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]N[4]C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3655	2.136	2	113.3655	4.563	2	114.6689	9.854	10	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]N[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]N[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8110	0.000	1	112.8110	0.000	1	114.6689	9.854	10	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]O[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4]HH)(H)2	C(C[4]C[4]O[4]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.6360	0.000	1	111.6360	0.000	1	114.6689	9.854	10	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5,6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]O[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]O[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1990	0.000	1	112.1990	0.000	1	112.1990	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]ClH)(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]ClH)(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]B[5,5]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]B[5,5]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	112.7575	0.053	2	112.7575	0.003	2	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,5a]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,5a]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1000	0.000	1	113.1000	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6380	0.000	1	112.6380	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.3660	0.000	1	115.3660	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6a]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.3620	0.000	1	110.3620	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8020	0.000	1	112.8020	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){3|C<3>,3|H<1>}	118.1410	0.000	1	118.1410	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4790	0.000	1	112.4790	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.6350	2.242	2	112.6350	5.024	2	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	113.7870	0.280	2	113.7870	0.078	2	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3780	0.000	1	110.9705	11.592	2	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	108.5630	0.000	1	110.9705	11.592	2	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Ir)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Ir)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.0780	0.000	1	110.0780	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Mo)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Mo)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	108.9320	0.000	1	108.9320	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Rh)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Rh)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.9410	0.000	1	109.9410	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8950	0.000	1	111.8950	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.4100	0.000	1	115.4100	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	111.4812	1.104	6	111.4812	1.219	6	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7824	1.285	5	112.7824	1.650	5	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.2940	0.000	1	111.2940	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	116.4910	0.000	1	116.4910	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3235	0.977	4	114.3235	0.954	4	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5320	0.000	1	112.5320	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5,5]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5,5]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4725	0.192	2	112.4725	0.037	2	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5,6]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5,6]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.3315	0.890	2	110.3315	0.793	2	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]O[5]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]O[5]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	112.0950	0.000	1	112.0950	0.000	1	112.5478	3.978	43	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:O-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(H)(O)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(H)(O)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6,6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9630	0.000	1	111.9630	0.000	1	112.3800	0.348	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6,6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[5a,6]N[6,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6,6]HH)(H)2	C(C[6,6]C[5a,6]N[6,6]C[6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7970	0.000	1	112.7970	0.000	1	112.3800	0.348	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]BrH)(H)2	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]BrH)(H)2	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.8600	0.000	1	113.8600	0.000	1	113.8600	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]FH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]FH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3590	0.000	1	112.3590	0.000	1	112.3590	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6,6a]C[6a])(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(CCHH){1|C<3>,2|C<4>,3|H<1>}	113.7865	0.576	2	113.7865	0.332	2	113.7865	0.332	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[3,6]O[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[3,6]O[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8880	0.000	1	111.8880	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.5050	0.000	1	113.5050	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.2380	1.195	2	113.2380	1.428	2	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	115.4240	0.000	1	115.4240	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5,6]C[6]O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	113.7870	0.000	1	113.7870	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5a,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5a,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.6550	0.000	1	110.6550	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5a,6]N[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[5a,6]N[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9830	0.000	1	112.9830	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1070	0.000	1	113.1070	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9780	0.000	1	113.9780	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8700	0.000	1	113.8700	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	111.6704	0.485	5	112.1459	1.050	7	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.3345	1.183	2	112.1459	1.050	7	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	115.1490	0.000	1	115.1490	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3745	1.600	4	113.3745	2.559	4	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<2>,2|C<3>}	111.8560	0.000	1	111.8560	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.8940	0.535	2	113.8940	0.286	2	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]2O)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.2460	0.000	1	113.2460	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.0020	0.000	1	112.6169	2.446	7	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3860	1.577	6	112.6169	2.446	7	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.2570	0.000	1	114.2570	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5478	1.774	13	113.5478	3.146	13	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6a]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]C[6a]C[6]2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,4|C<3>}	114.0590	0.000	1	114.0590	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]O[6]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HH)(H)2	C(C[6]O[6]2C)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8330	0.000	1	114.8330	0.000	1	113.1964	2.158	50	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CN[5]HH)(H)2	C(N[5]C[5,5]C[5]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	113.3950	0.000	1	113.3950	0.000	1	113.3950	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.1000	0.000	1	109.1000	0.000	1	111.4976	2.534	9	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2Cu)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2Cu)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.9685	0.760	2	110.9685	0.578	2	111.4976	2.534	9	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2H)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1448	1.677	5	112.1448	2.811	5	111.4976	2.534	9	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2O)(CC[6a]HH)(H)2	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(H)2	C(N[6]C[6]2O)(CC[6a]HH)(H)2	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH){1|C<3>,1|C<4>}	111.7170	0.000	1	111.7170	0.000	1	111.4976	2.534	9	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(H)2	C(PC[6a]2Fe)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHHP)(H)2	C(PC[6a]2Fe)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.9930	0.115	2	110.9930	0.013	2	110.9930	0.013	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(H)2	C(SC[6a]PdO)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHHS)(H)2	C(SC[6a]PdO)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.8085	0.562	2	111.8085	0.316	2	111.8085	0.316	2	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:O-1:	C-4:C-4:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(H)(O)	C(CC[6a]HO)2(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCl2C)(H)(O)	C(CC[6a]HO)2(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:O-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)(O)	C(CC[6a]HO)(CCFH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(H)(O)	C(CC[6a]HO)(CCFH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.6803	0.878	3	113.6803	0.770	3	113.2130	1.387	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:O-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(H)(O)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(H)(O)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.8110	0.000	1	111.8110	0.000	1	113.2130	1.387	4	113.7158	4.807	1589	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	113.9300	1.220	2	113.9300	1.490	2	113.9300	1.490	2	113.2910	1.970	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCl3)(OH)(H)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(CCHH)	C(C[6a]N[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCl3)(OH)(H)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(CCHH){1|O<1>,2|C<3>}	112.0130	0.000	1	112.0130	0.000	1	112.0130	0.000	1	113.2910	1.970	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CCHO)(H)2	C(CC[6a]HH)(CCl2H)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CCHO)(H)2	C(CC[6a]HH)(CCl2H)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	114.6780	0.000	1	114.6780	0.000	1	113.9957	0.459	3	113.3720	0.970	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH)	C(C[6a]C[6a]O[6a])(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	113.6545	0.469	2	113.6545	0.220	2	113.9957	0.459	3	113.3720	0.970	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[5]HO)(H)2	C(C[5]C[5]2Mn)(CC[6a]HH)(OC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[5]HO)(H)2	C(C[5]C[5]2Mn)(CC[6a]HH)(OC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	112.4365	0.207	2	112.4365	0.043	2	112.4365	0.043	2	113.3720	0.970	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	114.5720	0.574	2	114.5720	0.330	2	114.5720	0.330	2	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(Cl)(H)	C(CC[6a]ClH)(CCHH)(OP)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CCHO)(Cl)(H)	C(CC[6a]ClH)(CCHH)(OP)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	114.1550	0.000	1	114.1550	0.000	1	114.1550	0.000	1	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HO)(Cl)(H)	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CC[6]HO)(Cl)(H)	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	114.0630	0.000	1	114.0630	0.000	1	114.0630	0.000	1	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(H)2	C(CC[6a]HH)(CCHH)(CC)(F)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCF)(H)2	C(CC[6a]HH)(CCHH)(CC)(F)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9350	0.000	1	113.9350	0.000	1	113.9350	0.000	1	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]HN)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]HN)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5800	0.000	1	113.5800	0.000	1	112.0565	2.581	4	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2480	0.000	1	112.2480	0.000	1	112.0565	2.581	4	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.5980	0.000	1	112.5980	0.000	1	112.0565	2.581	4	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.8000	0.000	1	109.8000	0.000	1	112.0565	2.581	4	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]2O)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]2O)(CC[6a]HH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0023	0.573	3	113.0023	0.329	3	113.6367	1.076	7	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1800	0.000	1	113.1800	0.000	1	113.6367	1.076	7	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HO)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HO)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4060	1.588	2	114.4060	2.522	2	113.6367	1.076	7	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4580	0.000	1	114.4580	0.000	1	113.6367	1.076	7	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHO)(H)2	C(CC[6a]HH)(CCCO)(OH)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHO)(H)2	C(CC[6a]HH)(CCCO)(OH)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,3|C<3>}	112.3190	0.000	1	112.3190	0.000	1	111.4785	1.413	2	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHO)(H)2	C(CC[6a]HH)(CCCO)(OH)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCHO)(H)2	C(CC[6a]HH)(CCCO)(OH)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CCHH){1|H<1>,3|C<3>}	110.6380	0.000	1	110.6380	0.000	1	111.4785	1.413	2	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4090	0.000	1	113.4090	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCCH)(OH)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCCH)(OH)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	111.0300	0.000	1	111.0300	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	114.5630	0.000	1	114.5630	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3060	0.000	1	113.3060	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CCHH){1|Br<1>,2|C<3>}	115.3370	2.055	2	115.4770	2.534	4	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	115.6170	1.817	2	115.4770	2.534	4	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|F<1>,1|H<1>}	117.2850	0.529	2	116.5019	2.124	7	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	115.7535	1.523	4	116.5019	2.124	7	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	117.9290	0.000	1	116.5019	2.124	7	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCHH){1|C<3>,1|H<1>}	116.1050	0.000	1	116.1050	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9050	0.000	1	113.9050	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7980	0.000	1	112.7980	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7540	1.615	6	112.7540	2.609	6	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0900	0.000	1	115.0900	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OTi)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CCHO)(OTi)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.9480	1.225	2	112.9480	1.500	2	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CC[6]HH)(OH)(H)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CC[6]HH)(OH)(H)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHH){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	113.2530	0.027	2	113.2530	0.001	2	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	115.7560	2.239	2	115.7560	5.012	2	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CClCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CClCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|F<1>}	111.7890	0.000	1	111.7890	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	112.1230	0.000	1	111.5187	0.641	3	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	111.2165	0.856	2	111.5187	0.641	3	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	113.8915	0.998	2	113.8915	0.995	2	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	114.5280	0.218	2	114.5280	0.047	2	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCHH){1|O<2>,2|C<3>}	112.4270	0.000	1	112.4270	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CH3)(OH)(H)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH){1|O<2>,2|C<3>}	112.7422	0.809	4	112.7422	0.654	4	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHN)(OH)(H)	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHN)(OH)(H)	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	113.9545	2.343	2	113.9545	5.488	2	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	114.2050	0.000	1	114.2050	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHO)(OC)(H)	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHO)(OC)(H)	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|F<1>}	111.9960	0.000	1	111.9960	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	112.9010	0.000	1	112.9010	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1645	3.200	2	114.1645	10.238	2	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]HH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[5]HH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7860	0.000	1	112.7860	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[6]HH)(OH)(H)	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CCHO)(H)2	C(CC[6a]HH)(CN[6]HH)(OH)(H)	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	115.7720	0.000	1	115.7720	0.000	1	113.9348	3.669	53	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:Se-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSeCH)(H)2	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CSeCH)(H)2	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8860	0.000	1	113.8860	0.000	1	113.8860	0.000	1	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HO)(H)2	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[3]HO)(H)2	C(C[3]C[3]O[3]H)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.9220	0.000	1	114.9220	0.000	1	114.9220	0.000	1	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4920	2.840	2	112.4920	8.064	2	113.3323	6.151	3	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0130	0.000	1	115.0130	0.000	1	113.3323	6.151	3	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	117.4920	0.921	2	117.4920	0.848	2	117.4920	0.848	2	113.8496	3.563	78	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:O-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCOO)(F)2	C(CC[6a]FF)(CF3)(OH)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CCOO)(F)2	C(CC[6a]FF)(CF3)(OH)2	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,1|H<1>,1|N<3>}	113.9410	0.000	1	114.4670	0.553	2	114.4670	0.553	2	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:C-4:O-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCOO)(F)2	C(CC[6a]FF)(CF3)(OH)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CCOO)(F)2	C(CC[6a]FF)(CF3)(OH)2	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,2|H<1>}	114.9930	0.000	1	114.4670	0.553	2	114.4670	0.553	2	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:C-2:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC3)(H)2	C(CC[6a]HH)(CCHH)(CN)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC3)(H)2	C(CC[6a]HH)(CCHH)(CN)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.0850	0.000	1	113.0850	0.000	1	113.5895	0.509	2	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:C-2:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC3)(H)2	C(CC[6a]HH)(CCHN)(CN)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CC3)(H)2	C(CC[6a]HH)(CCHN)(CN)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,3|C<3>}	114.0940	0.000	1	114.0940	0.000	1	113.5895	0.509	2	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]CH)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]CH)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0570	0.000	1	113.0570	0.000	1	113.6530	0.730	5	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1045	0.658	2	113.1045	0.433	2	113.6530	0.730	5	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.4995	0.308	2	114.4995	0.095	2	113.6530	0.730	5	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CC)(H)2	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]CC)(H)2	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0680	0.000	1	115.0680	0.000	1	115.4600	0.307	2	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CC)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]CC)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.8520	0.000	1	115.8520	0.000	1	115.4600	0.307	2	114.1180	0.977	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(Cl)(H)	C(CC[6a]ClH)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]C)2(CClCH)	C(C[6a]C[6a]2)(CCCH)(Cl)(H)	C(CC[6a]ClH)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]C)2(CClCH){1|Cl<1>,1|C<3>,1|H<1>}	119.7430	0.000	1	119.7430	0.000	1	119.7430	0.000	1	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HN)(F)2	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CC[5]HN)(F)2	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,2|H<1>}	114.5000	0.000	1	114.5000	0.000	1	114.5000	0.000	1	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	114.1420	1.120	2	114.1420	1.255	2	114.3012	0.657	4	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CCHN)(F)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	114.4605	0.784	2	114.4605	0.615	2	114.3012	0.657	4	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:B-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBCH)(H)2	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CBCH)(H)2	C(CC[6a]HH)(BC[5]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.7535	1.334	2	116.7535	1.780	2	116.7535	1.780	2	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(H)2	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCF)(H)2	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0390	0.000	1	115.0390	0.000	1	115.0390	0.000	1	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(CCHH){1|H<1>,4|C<3>}	112.6080	0.000	1	112.6080	0.000	1	112.6080	0.000	1	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7270	1.667	3	112.7270	2.779	3	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0740	1.162	3	113.0740	1.351	3	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCN)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCN)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	111.2180	0.000	1	111.2180	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.8660	0.000	1	115.8660	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4980	0.000	1	113.4980	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.3220	0.000	1	113.3220	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3760	0.000	1	112.3760	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9580	0.000	1	111.9580	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1380	0.000	1	112.1380	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	110.1350	0.000	1	110.1350	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.5030	0.725	2	115.5030	0.526	2	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4900	0.000	1	113.4900	0.000	1	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7000	1.375	2	113.7000	1.890	2	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.7615	0.993	2	115.7615	0.987	2	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.1180	0.137	2	115.1180	0.019	2	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3770	0.250	2	113.3770	0.063	2	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.9185	2.240	4	113.9185	5.018	4	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.0058	1.260	4	113.0058	1.589	4	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5110	0.745	2	113.5110	0.555	2	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.8265	0.295	2	114.8265	0.087	2	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	113.9188	2.071	4	113.9188	4.289	4	113.6188	2.600	41	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHN)(H)2	C(CC[6a]HH)(CHHN)(NOO)(H)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCHN)(H)2	C(CC[6a]HH)(CHHN)(NOO)(H)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	112.1220	0.000	1	112.1220	0.000	1	112.1220	0.000	1	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0600	0.000	1	115.0600	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.9430	3.589	2	116.9430	12.883	2	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7050	0.938	2	112.7050	0.879	2	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.4230	0.899	2	110.4230	0.809	2	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC3)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC3)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1690	0.000	1	114.1690	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8730	0.000	1	111.8730	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCCN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCCN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.5540	0.000	1	111.5540	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCCO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCCO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8180	0.000	1	113.8180	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1535	1.396	22	114.1535	1.948	22	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0130	0.000	1	114.0130	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4460	0.000	1	114.4460	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHN)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHN)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8310	1.940	3	114.8310	3.765	3	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9940	0.000	1	115.9940	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8588	1.292	4	114.8588	1.668	4	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0228	1.182	16	113.0228	1.398	16	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.6410	2.275	2	112.6410	5.178	2	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7160	0.803	3	113.7160	0.645	3	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.1450	0.000	1	111.1450	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.5990	0.000	1	114.5990	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4305	2.573	2	115.4305	6.621	2	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.3220	0.000	1	113.3220	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CClHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CClHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1693	0.598	3	113.1693	0.357	3	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.1710	0.000	1	115.1710	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NHS)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NHS)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.8740	0.066	2	113.8740	0.004	2	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHN)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHN)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.4153	1.564	17	114.4153	2.446	17	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6342	0.938	29	113.6342	0.880	29	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4357	1.224	10	113.4357	1.498	10	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.3860	0.000	1	114.3860	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NIrC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NIrC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0130	0.000	1	114.0130	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHP)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHP)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0080	0.000	1	115.0080	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.5335	0.252	2	112.5335	0.064	2	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.5090	0.000	1	115.5090	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHOP)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHOP)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.6560	0.000	1	115.6560	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CPdOO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CPdOO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2970	0.000	1	114.2970	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CSeHH)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CSeHH)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0730	0.000	1	114.0730	0.000	1	113.8310	2.159	140	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCCH)(CClO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCCH)(CClO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0730	0.000	1	115.0730	0.000	1	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.7553	0.807	4	114.7553	0.651	4	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCoHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCoHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.7593	0.553	7	114.7593	0.306	7	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.5957	0.489	3	115.5957	0.239	3	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6260	2.359	4	113.6260	5.566	4	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4363	1.110	6	115.4363	1.233	6	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCuHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1364	1.487	9	113.1364	2.210	9	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8301	0.859	16	113.8301	0.738	16	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]F)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]F)2(CCHH){1|C<3>,2|F<1>}	112.1187	2.653	3	112.1187	7.039	3	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|F<1>,1|H<1>}	113.2400	0.833	2	114.6933	2.049	99	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|I<1>}	114.7335	0.114	2	114.6933	2.049	99	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	115.0780	0.000	1	114.6933	2.049	99	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.7193	1.451	94	114.6933	2.049	99	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiCC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiCC)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.3290	0.000	1	112.3290	0.000	1	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9065	1.681	2	115.9065	2.825	2	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2830	0.000	1	114.2830	0.000	1	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NNiHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7845	1.647	17	113.7845	2.712	17	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NOsCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NOsCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.5610	0.000	1	113.5610	0.000	1	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NPdCC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NPdCC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1405	1.077	2	114.1405	1.160	2	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NPdHH)(COO)(H)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NPdHH)(COO)(H)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	111.1100	0.000	1	111.1100	0.000	1	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NRuHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NRuHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.8700	0.000	1	111.8700	0.000	1	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NTcHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NTcHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9300	0.000	1	112.9300	0.000	1	114.3706	2.316	179	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHNP)(H)2	C(CC[6a]HH)(PCOO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHNP)(H)2	C(CC[6a]HH)(PCOO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.7340	0.000	1	113.7340	0.000	1	113.7340	0.000	1	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]CH)(H)2	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[3]CH)(H)2	C(C[3]C[3]2H)(CC[6a]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6770	0.000	2	113.6770	0.000	2	113.6770	0.000	2	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HN)(H)2	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[3]HN)(H)2	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.8930	0.236	2	114.8930	0.056	2	114.8930	0.056	2	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5,6]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9730	0.602	4	112.9730	0.363	4	112.9730	0.363	4	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4550	0.000	1	112.4550	0.000	1	112.7360	0.691	5	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.8063	0.942	4	112.8063	0.888	4	112.7360	0.691	5	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1300	0.000	1	113.1300	0.000	1	113.1307	3.993	10	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1975	1.584	4	113.1975	2.510	4	113.1307	3.993	10	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	117.6070	0.000	1	117.6070	0.000	1	113.1307	3.993	10	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9795	0.241	2	111.9795	0.058	2	113.1307	3.993	10	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0650	0.000	1	113.0650	0.000	1	113.1307	3.993	10	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.7560	0.000	1	110.7560	0.000	1	113.1307	3.993	10	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.7400	0.000	1	114.7400	0.000	1	114.4605	0.156	2	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.1810	0.000	1	114.1810	0.000	1	114.4605	0.156	2	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HN)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6]HN)(H)2	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1940	0.000	1	112.1940	0.000	1	112.1940	0.000	1	114.0468	2.454	398	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	2:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCCO)(H)2	C(CC[6a]HH)(CH3)(CCO)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CCCO)(H)2	C(CC[6a]HH)(CH3)(CCO)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CCHH){2|C<3>}	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	116.9240	0.000	1	116.9240	0.000	1	116.9240	0.000	1	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)(CN)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)(CN)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1630	0.815	2	113.1630	0.664	2	113.1630	0.664	2	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCCH)(COO)(NPd)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCCH)(COO)(NPd)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	109.6250	0.000	1	109.6250	0.000	1	112.5532	7.192	4	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCCN)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCCN)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.2930	0.986	2	112.2930	0.972	2	112.5532	7.192	4	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHN)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHN)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.0020	0.000	1	116.0020	0.000	1	112.5532	7.192	4	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8600	0.477	2	114.8600	0.227	2	114.0274	1.003	5	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCHN)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCHN)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7830	0.000	1	112.7830	0.000	1	114.0274	1.003	5	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8170	0.873	2	113.8170	0.761	2	114.0274	1.003	5	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCS)(H)2	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCS)(H)2	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4170	0.000	1	113.4170	0.000	1	113.4170	0.000	1	113.6167	3.584	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	115.1620	0.000	1	115.1620	0.000	1	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	114.8260	0.328	2	114.8193	0.054	3	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8060	0.000	1	114.8193	0.054	3	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.6170	0.000	1	115.6170	0.000	1	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CN[5a]HH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CN[5a]HH)(COO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.4060	0.628	2	116.4060	0.394	2	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(CCO)(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(CCO)(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.4021	1.026	8	115.4021	1.053	8	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(CCO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(CCO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.7207	1.551	4	115.7207	2.406	4	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(CHN)(COO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(CHN)(COO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.2715	0.170	2	114.2715	0.029	2	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	117.2230	0.000	1	115.7556	2.266	10	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	116.2160	0.000	1	115.7556	2.266	10	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.3965	1.617	2	115.7556	2.266	10	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)2(COO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	115.5540	1.727	6	115.7556	2.266	10	115.4919	1.421	31	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.5790	0.000	1	115.5790	0.000	1	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.1020	0.000	1	115.1020	0.000	1	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCC)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCC)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.7960	0.000	2	116.7960	0.000	2	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHH)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	118.0310	0.652	2	118.0310	0.425	2	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CCHN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.8503	1.878	3	113.8503	3.525	3	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.3485	2.831	2	115.3485	8.012	2	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)(CNO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)(CNO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	116.8157	2.045	3	116.8157	4.181	3	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)2(COO)(NCH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)2(COO)(NCH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	113.5145	0.685	2	113.5145	0.469	2	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)2(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)2(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8090	1.024	4	114.8090	1.049	4	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)2(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)2(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8525	1.913	2	114.8525	3.659	2	115.4091	3.396	22	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:S-3:S-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCSS)(H)2	C(CC[6a]HH)2(SRh2)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCSS)(H)2	C(CC[6a]HH)2(SRh2)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9472	1.850	5	115.9472	3.424	5	115.9472	3.424	5	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:Si-4:Ga-3:Ga-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CGa2Si)(H)2	C(CC[6a]HH)(SiC3)(GaCC)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CGa2Si)(H)2	C(CC[6a]HH)(SiC3)(GaCC)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	117.4360	0.000	1	117.4360	0.000	1	117.4360	0.000	1	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]CN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6680	0.000	1	113.6680	0.000	1	113.6680	0.000	1	115.5015	2.304	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:3:4:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:O-3:C-4:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCO)(H)2	C(CC[6a]HH)(CC[6]HH)(OCr2)(CC3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCCO)(H)2	C(CC[6a]HH)(CC[6]HH)(OCr2)(CC3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	117.1940	0.000	1	117.1940	0.000	1	117.1940	0.000	1	117.1940	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a,6a])(CCHH)	C(C[6a]C[5a,6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a,6a])(CCHH){1|H<1>,4|C<3>}	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	113.9887	2.881	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CCHH){1|C<3>,1|H<1>,3|N<2>}	115.6155	2.041	2	115.6155	4.167	2	114.0339	3.218	9	113.9887	2.881	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,1|N<3>,1|S<2>}	114.3895	0.407	2	113.1928	2.342	4	114.0339	3.218	9	113.9887	2.881	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|S<2>}	111.2440	0.000	1	113.1928	2.342	4	114.0339	3.218	9	113.9887	2.881	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<3>,1|O<1>,1|S<2>}	112.7480	0.000	1	113.1928	2.342	4	114.0339	3.218	9	113.9887	2.881	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){3|C<3>}	114.8060	0.000	1	114.8060	0.000	1	114.0339	3.218	9	113.9887	2.881	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CHHN)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CCCH)(H)2	C(CC[6a]HH)(CHHN)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	113.7485	2.442	2	113.7485	5.962	2	114.0339	3.218	9	113.9887	2.881	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:F-1:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(F)(H)	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(C[6a]C[6a]2)(CCHS)(F)(H)	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	114.0010	0.000	1	114.0010	0.000	1	114.0010	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6,6a]C[6,6a,6a]S[6])(C[6a]C[6,6a]H)(CCHH)	C(C[6a]C[6,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6,6a]C[6,6a,6a]S[6])(C[6a]C[6,6a]H)(CCHH){4|C<3>}	113.9975	0.470	2	113.9975	0.221	2	113.9975	0.221	2	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	112.5300	0.000	1	112.5300	0.000	1	113.8107	4.023	6	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	116.3130	0.000	1	116.3130	0.000	1	113.8107	4.023	6	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCCH)(H)2	C(CC[6a]HH)(CSeHH)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH)	C(C[6a]C[6a,6a]2)(CCCH)(H)2	C(CC[6a]HH)(CSeHH)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHH){2|H<1>,5|C<3>}	113.5053	1.986	4	113.5053	3.946	4	113.8107	4.023	6	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CH3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CH3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH){2|H<1>,3|C<3>}	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]CH)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]CH)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	118.1160	0.000	1	118.1160	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9080	0.000	1	113.9080	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|O<2>,3|C<3>}	113.2625	0.880	2	113.2625	0.775	2	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	116.5090	0.000	1	116.5090	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|O<2>,3|C<3>}	116.9520	0.267	2	116.9520	0.071	2	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.2127	0.875	4	114.2127	0.765	4	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.1557	1.432	3	113.5378	1.952	4	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.6840	0.000	1	113.5378	1.952	4	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCN)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCN)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9740	0.000	1	112.9740	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCO)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCO)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|O<2>,3|C<3>}	113.4690	0.000	1	113.4690	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCO)(CH3)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCCO)(CH3)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|O<2>,3|C<3>}	116.7007	0.480	3	116.7007	0.230	3	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCFF)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCFF)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0525	0.334	2	113.0525	0.112	2	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]O)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]O)2(CCHH){1|C<3>,1|N<3>,1|O<2>}	114.7830	0.000	1	114.7830	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9590	0.000	1	115.9590	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9647	1.737	3	115.9647	3.017	3	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	113.3390	0.000	1	113.3390	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.4520	0.000	1	113.6026	1.429	5	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.3903	1.267	4	113.6026	1.429	5	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHO)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CCHO)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1600	0.000	1	113.1600	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CClHH)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CClHH)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.1980	0.000	1	113.1980	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.0266	0.986	8	114.0266	0.973	8	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<2>}	114.9950	0.000	1	114.9950	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.5292	1.097	57	114.5292	1.204	57	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.7635	0.013	2	112.7635	0.000	2	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHN)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.7830	0.000	1	115.7830	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CHHO)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6140	0.000	1	113.6140	0.000	1	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)(CN[5a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9055	1.515	2	112.9055	2.296	2	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCH)(H)2	C(CC[6a]HH)2(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.5157	3.182	4	114.5157	10.124	4	114.4426	1.997	111	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(C[6a]N[5a,6a]C[6a])(CCCH)(H)2	C(CC[6a]HH)(CH3)2(H)	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,2|N<2>}	115.2670	0.000	1	115.2670	0.000	1	115.2670	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(C[6a]C[5a,6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NH3)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(CCHH)	C(C[6a]C[5a,6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NH3)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(CCHH){1|H<1>,1|O<2>,4|C<3>}	114.1940	0.000	1	114.1940	0.000	1	114.1940	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9920	0.515	2	113.9920	0.265	2	112.2024	1.680	22	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CCHH)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.2173	1.204	4	113.2173	1.449	4	112.2024	1.680	22	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]F)(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]F)(CCHH){1|C<3>,1|H<1>,1|O<2>}	110.3520	0.000	1	110.3520	0.000	1	112.2024	1.680	22	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CH3)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9911	0.979	12	111.9911	0.959	12	112.2024	1.680	22	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NC3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NC3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	110.7070	1.045	2	110.7070	1.092	2	112.2024	1.680	22	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(CHHO)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9410	0.000	1	111.9410	0.000	1	112.2024	1.680	22	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	109.9660	0.000	1	111.8825	7.346	2	113.8663	15.480	3	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	113.7990	0.000	1	111.8825	7.346	2	113.8663	15.480	3	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHS)(H)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	117.8340	0.000	1	117.8340	0.000	1	113.8663	15.480	3	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|S<4>}	113.1950	4.183	2	113.3589	5.961	8	112.6135	23.529	11	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4135	2.198	6	113.3589	5.961	8	112.6135	23.529	11	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NIr2C)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NIr2C)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	118.3280	0.000	1	118.3280	0.000	1	112.6135	23.529	11	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NRhCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NRhCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4190	0.000	1	113.4190	0.000	1	112.6135	23.529	11	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NZnHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHN)(H)2	C(CC[6a]HH)(NZnHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	100.1310	0.000	1	100.1310	0.000	1	112.6135	23.529	11	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHNP)(H)2	C(CC[6a]HH)(NCCH)(PHOO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHNP)(H)2	C(CC[6a]HH)(NCCH)(PHOO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4250	0.000	1	112.4250	0.000	1	112.4250	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(H)2	C(CC[6a]HH)(PSeOO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHP)(H)2	C(CC[6a]HH)(PSeOO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.3260	0.000	1	115.3260	0.000	1	115.3260	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:P-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHPP)(H)2	C(CC[6a]HH)(PO3)2(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CHPP)(H)2	C(CC[6a]HH)(PO3)2(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.6370	0.000	1	113.6370	0.000	1	113.6370	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHSS)(H)2	C(CC[6a]HH)(SCOO)2(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHH)	C(C[6a]C[6a]2)(CHSS)(H)2	C(CC[6a]HH)(SCOO)2(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHH){2|C<3>}	113.2800	0.000	1	113.2800	0.000	1	115.3875	8.883	2	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:S-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHSS)(H)2	C(CC[6a]HH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CHSS)(H)2	C(CC[6a]HH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	117.4950	0.000	1	117.4950	0.000	1	115.3875	8.883	2	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[4]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]CH)(H)2	C(C[4]C[4]N[4]H)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[4]CH)(H)2	C(C[4]C[4]N[4]H)(CC[6a]HH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.0510	0.000	1	113.0510	0.000	1	113.0510	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5,6]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	112.1400	0.000	1	112.1400	0.000	1	112.1400	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	117.3240	0.000	1	118.5600	6.681	4	118.5600	6.681	4	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	118.9720	3.000	3	118.5600	6.681	4	118.5600	6.681	4	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HS)(H)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]HS)(H)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]O[6]2C)(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6]CH)(H)2	C(C[6]O[6]2C)(CC[6a]HH)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	118.5493	2.032	8	118.5493	4.129	8	118.5493	4.129	8	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	P-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(H)2	C(PC[6a]2Ir)(CC[6a]HH)(CHHP)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHP)(H)2	C(PC[6a]2Ir)(CC[6a]HH)(CHHP)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.2840	0.000	1	111.2840	0.000	1	111.6145	0.218	2	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	P-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(H)2	C(PC[6a]2Rh)(CC[6a]HH)(CHHP)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCHP)(H)2	C(PC[6a]2Rh)(CC[6a]HH)(CHHP)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.9450	0.000	1	111.9450	0.000	1	111.6145	0.218	2	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	Si-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSiCH)(H)2	C(SiC[6a]OO)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CSiCH)(H)2	C(SiC[6a]OO)(CC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.7030	0.000	1	115.7030	0.000	1	115.7030	0.000	1	114.2346	5.455	182	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|O<2>,3|C<3>}	114.3800	0.000	1	114.3800	0.000	1	115.1340	0.445	4	115.5669	0.667	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCCH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCO)(H)2	C(CC[6a]HH)(CCCH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|O<2>,3|C<3>}	115.3853	0.537	3	115.3853	0.289	3	115.1340	0.445	4	115.5669	0.667	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[3x6]-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3x6]CO)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)2(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[3x6]CO)(H)2	C(C[3x6]C[6,6]3)(CC[6a]HH)2(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.8320	0.897	4	115.8320	0.804	4	115.8320	0.804	4	115.5669	0.667	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CO)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[5]CO)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.9025	1.001	2	115.9025	1.001	2	115.9025	1.001	2	115.5669	0.667	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.4030	0.000	1	115.4030	0.000	1	114.6677	0.829	23	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(COO)	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(COO)	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	115.5633	1.265	3	115.5633	1.600	3	114.6677	0.829	23	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>}	114.5987	1.115	4	114.3847	0.462	18	114.6677	0.829	23	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	114.3235	0.547	14	114.3847	0.462	18	114.6677	0.829	23	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C[6a](C[6a]C[6a]Cl)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CHHS)(CH3)(CNO)	C[6a](C[6a]C[6a]Cl)2(CCHH){1|C<3>,2|H<1>}	116.3390	0.000	1	116.3390	0.000	1	114.6677	0.829	23	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NCH)	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NCH)	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(CCHH){1|C<3>,2|C<4>,3|H<1>}	114.5970	0.163	3	114.5970	0.027	3	115.0830	1.021	6	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	115.5690	1.348	3	115.5690	1.816	3	115.0830	1.021	6	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)(NH3)(COO)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)(NH3)(COO)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.0720	0.000	1	115.0720	0.000	1	115.0720	0.000	1	114.7642	0.837	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:2:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[5]CC)(H)2	C(C[5]C[5]2Co)(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[5]CC)(H)2	C(C[5]C[5]2Co)(CC[6a]HH)(CH3)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,2|C<4>}	115.8350	0.000	1	115.8350	0.000	1	115.8350	0.000	1	115.8350	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	120.4725	0.514	2	120.4725	0.264	2	117.1815	3.431	11	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(CH3)2	C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(CH3)2	C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(CCHH){2|C<3>}	114.0550	0.000	1	114.0550	0.000	1	117.1815	3.431	11	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(CHHO)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CCHH)(CHHO)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	117.0610	0.000	1	117.0610	0.000	1	117.1815	3.431	11	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	116.8775	0.364	2	116.8775	0.133	2	117.1815	3.431	11	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)3	C[6a](C[6a]C[6a]C)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CH3)3	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	116.4515	0.192	4	116.4515	0.037	4	117.1815	3.431	11	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CHHP)3	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC3)(H)2	C(CC[6a]HH)(CHHP)3	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	117.3750	0.000	1	117.3750	0.000	1	117.1815	3.431	11	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	116.1287	1.922	3	116.1287	3.695	3	115.4580	4.262	4	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NH3)	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(CH3)2(NH3)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.4460	0.000	1	113.4460	0.000	1	115.4580	4.262	4	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:P-4:P-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCPP)(H)2	C(CC[6a]HH)2(PO3)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CCPP)(H)2	C(CC[6a]HH)2(PO3)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	118.3260	1.713	6	118.3260	2.934	6	118.3260	2.934	6	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NCHH)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NCHH)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	114.4832	1.070	4	114.4832	1.145	4	117.2752	7.005	16	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NPdHH)(CH3)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NPdHH)(CH3)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	120.2620	0.000	1	120.2620	0.000	1	117.2752	7.005	16	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NPdHH)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NPdHH)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	118.5180	1.766	10	118.5180	3.118	10	117.2752	7.005	16	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NPdHH)(CH3)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCCN)(H)2	C(CC[6a]HH)(NPdHH)(CH3)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	113.0290	0.000	1	113.0290	0.000	1	117.2752	7.005	16	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:N-4:P-4:P-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNPP)(H)2	C(CC[6a]HH)(NNiHH)(PO3)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CNPP)(H)2	C(CC[6a]HH)(NNiHH)(PO3)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	120.9150	0.000	1	120.9150	0.000	1	120.9150	0.000	1	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C[5]-4:C-4:S-4:S-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]SS)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]SS)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	117.7905	0.660	4	117.7905	0.435	4	117.7905	0.435	4	117.3635	4.928	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:5:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	C-4:B-5:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBHH)(H)2	C(CC[6a]HH)(BRu2CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CBHH)(H)2	C(CC[6a]HH)(BRu2CH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.8370	2.054	4	114.8370	4.218	4	114.8370	4.218	4	114.8370	4.218	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	4:6:1:1:	3:3:4:	C[6a]-3:C-4:F-1:F-1:	C-4:S-6:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFS)(F)2	C(CC[6a]FF)(SF5)(F)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(C[6a]C[6a]2)(CFFS)(F)2	C(CC[6a]FF)(SF5)(F)2	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,2|H<1>}	113.0050	0.000	1	113.0050	0.000	1	113.0050	0.000	1	113.0050	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	5:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[3]-5:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[3]HH)(H)2	C(B[3]B[3x3]C[3,3]Ru2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CB[3]HH)(H)2	C(B[3]B[3x3]C[3,3]Ru2)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:1:1:	6:4:1:1:	3:3:4:	C[6a]-3:C-4:H-1:H-1:	B[3x3]-6:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[3x3]HH)(H)2	C(B[3x3]C[3,3]2B[3]2Ru)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CB[3x3]HH)(H)2	C(B[3x3]C[3,3]2B[3]2Ru)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.4730	0.000	1	112.4730	0.000	1	112.4730	0.000	1	112.4730	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]N[6]H)(OH)(H)	C(C[6]C[6]2)(N[6]C[6]2)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]N[6]H)(OH)(H)	C(C[6]C[6]2)(N[6]C[6]2)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0860	0.000	1	112.0860	0.000	1	112.0860	0.000	1	112.3552	13.168	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(OH)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHO){2|O<2>,4|C<3>}	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	112.3552	13.168	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHO){1|C<3>,2|H<1>}	119.0760	0.000	1	119.0760	0.000	1	119.0760	0.000	1	112.3552	13.168	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]2H)(OZn)(H)	C(N[5]C[5]N[5])2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5]2H)(OZn)(H)	C(N[5]C[5]N[5])2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.5700	0.000	1	108.5700	0.000	1	108.5700	0.000	1	112.3552	13.168	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]2H)(OH)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]2H)(OH)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.6600	0.000	2	110.6600	0.000	2	110.6600	0.000	2	112.3552	13.168	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(OH)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]2O)(OH)(H)	C(C[6a]C[6a]2)2(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.3543	0.427	3	114.3543	0.182	3	114.3543	0.182	3	114.3543	0.182	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:3:4:3:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.2120	0.000	1	114.2120	0.000	1	114.2120	0.000	1	114.2120	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CC)(H)	C(C[5]C[5,6a]N[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CC)(H)	C(C[5]C[5,6a]N[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CN)(H)	C(C[6]C[6]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CN)(H)	C(C[6]C[6]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	112.2800	0.000	1	112.2800	0.000	1	112.2800	0.000	1	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CCCH){2|C<3>}	111.9920	0.000	1	111.9920	0.000	1	115.2710	21.504	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	118.5500	0.000	1	118.5500	0.000	1	115.2710	21.504	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(NC)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[5a]HH)(NC)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4045	0.916	2	111.4045	0.839	2	111.4045	0.839	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7818	1.844	4	110.7818	3.400	4	111.3988	3.865	6	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NS)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NS)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.6330	2.134	2	112.6330	4.554	2	111.3988	3.865	6	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:F-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C(C[6a]C[6a]2)(CC[6a]FO)(H)2	C[6a](C[6a]C[6a]H)2(CCFO)	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C(C[6a]C[6a]2)(CC[6a]FO)(H)2	C[6a](C[6a]C[6a]H)2(CCFO){1|C<3>,2|H<1>}	113.8700	0.000	1	113.8700	0.000	1	113.8700	0.000	1	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(OC)(H)	C(C[5]C[5,6a]C[5])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHO)	C(C[6a]C[6a]2)(CC[5]HH)(OC)(H)	C(C[5]C[5,6a]C[5])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHO){1|C<3>,2|H<1>}	115.1620	0.000	1	115.1620	0.000	1	113.1830	2.939	3	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(OC)(H)	C(C[5]C[5,6a]C[5])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[5]HH)(OC)(H)	C(C[5]C[5,6a]C[5])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1510	0.000	1	112.1510	0.000	1	113.1830	2.939	3	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.2360	0.000	1	112.2360	0.000	1	113.1830	2.939	3	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	109.6430	0.000	1	109.6430	0.000	1	110.1465	0.507	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.6500	0.000	1	110.6500	0.000	1	110.1465	0.507	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(OC[6])(H)	C(C[6]C[6]O[6])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HH)(OC[6])(H)	C(C[6]C[6]O[6])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0835	0.411	2	112.0835	0.169	2	112.0835	0.169	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHO)	C(C[6a]C[6a,6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHO){2|H<1>,5|C<3>}	113.5520	0.000	1	113.5520	0.000	1	113.5520	0.000	1	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OB[5])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OB[5])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.3995	0.029	2	110.3995	0.001	2	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	109.6315	0.303	2	109.6315	0.092	2	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHO){1|C<3>,1|H<1>,1|O<2>}	109.5020	0.000	1	109.5020	0.000	1	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	111.0610	0.000	1	111.0610	0.000	1	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.8483	0.151	3	110.0596	1.206	5	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	111.8670	0.000	1	110.0596	1.206	5	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|N<2>,2|H<1>}	108.8860	0.000	1	110.0596	1.206	5	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,1|H<1>,1|N<2>}	110.8110	0.000	1	110.8110	0.000	1	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]N[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HH)(OH)(H)	C(C[6a]N[6a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.6980	0.000	1	110.6980	0.000	1	110.1871	0.632	13	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(NC[6a]C[6])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(NC[6a]C[6])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0110	0.000	1	112.0110	0.000	1	112.0110	0.000	1	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(OC)(H)	C(N[5]C[5]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CN[5]HH)(OC)(H)	C(N[5]C[5]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	110.5426	1.442	5	110.5426	2.080	5	110.2353	1.681	7	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(OH)(H)	C(N[5]C[5]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5]HH)(OH)(H)	C(N[5]C[5]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.4670	0.335	2	109.4670	0.112	2	110.2353	1.681	7	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.1671	1.455	7	111.1671	2.117	7	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0753	0.875	3	112.0753	0.766	3	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	109.7538	0.986	10	109.7538	0.973	10	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.9627	0.955	3	109.9627	0.911	3	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.3040	0.000	1	110.3040	0.000	1	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.2220	0.000	1	109.2220	0.000	1	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	108.7655	1.042	2	108.7655	1.085	2	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.9400	0.000	1	109.9400	0.000	1	110.3150	1.849	28	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(OC)(H)	C(N[6]C[6]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[6]HH)(OC)(H)	C(N[6]C[6]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.2985	0.431	2	114.2985	0.185	2	112.5843	8.908	3	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(OH)(H)	C(N[6]C[6]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[6]HH)(OH)(H)	C(N[6]C[6]2)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.1560	0.000	1	109.1560	0.000	1	112.5843	8.908	3	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	112.4900	0.000	1	112.4900	0.000	1	113.1155	0.783	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.7410	0.000	1	113.7410	0.000	1	113.1155	0.783	2	111.0575	3.477	76	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	113.6080	0.000	1	113.6080	0.000	1	113.6080	0.000	1	113.6080	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.2795	1.583	2	112.2795	2.507	2	112.4642	0.936	4	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	112.6490	0.407	2	112.6490	0.166	2	112.4642	0.936	4	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.1337	0.677	4	112.1337	0.459	4	111.8718	0.472	6	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3480	0.397	2	111.3480	0.158	2	111.8718	0.472	6	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HO)(NN)(H)	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[5a]HO)(NN)(H)	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9740	0.000	1	111.9740	0.000	1	111.9740	0.000	1	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	111.8181	1.554	8	111.8181	2.416	8	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.2824	1.422	9	110.2824	2.022	9	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.1790	0.000	1	115.1790	0.000	1	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.9860	0.000	1	110.9860	0.000	1	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5])(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NP)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5])(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NP)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1780	0.000	1	111.1780	0.000	1	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6260	0.000	1	110.6260	0.000	1	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.2940	0.000	1	110.2940	0.000	1	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8770	0.549	2	111.8770	0.301	2	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5])(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5])(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.4410	0.000	1	109.4410	0.000	1	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2800	0.488	2	112.2800	0.238	2	111.2261	2.601	27	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Br<1>,1|C<3>,1|H<1>}	112.3480	0.000	1	112.3480	0.000	1	111.5084	1.943	9	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5187	1.528	7	111.5187	2.334	7	111.5084	1.943	9	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(ON[6])(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(ON[6])(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.5970	0.000	1	110.5970	0.000	1	111.5084	1.943	9	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C[6a](C[6a]C[6a]C)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C[6a](C[6a]C[6a]C)2(CCHO){1|C<3>,2|H<1>}	111.7727	0.763	3	111.7727	0.582	3	112.0560	0.355	6	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C[6a](C[6a]C[6a]Cl)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C[6a](C[6a]C[6a]Cl)2(CCHO){1|C<3>,2|H<1>}	112.3365	0.361	2	112.3365	0.131	2	112.0560	0.355	6	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C[6a](C[6a]C[6a]F)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	C[6a](C[6a]C[6a]F)2(CCHO){1|C<3>,2|H<1>}	112.3450	0.000	1	112.3450	0.000	1	112.0560	0.355	6	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|Br<1>,1|C<3>,1|H<1>}	112.7080	0.000	1	112.7080	0.000	1	113.2813	0.908	9	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.4260	1.049	7	113.4260	1.100	7	113.2813	0.908	9	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(ON[6])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(ON[6])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.8420	0.000	1	112.8420	0.000	1	113.2813	0.908	9	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO){1|O<1>,2|C<3>,2|O<2>}	111.8160	0.000	1	111.8160	0.000	1	111.8160	0.000	1	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OB[5])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OB[5])(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OB[5])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OB[5])(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1200	0.000	1	112.1200	0.000	1	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHO){1|C<3>,1|F<1>,1|H<1>}	117.3080	3.293	6	117.3080	10.845	6	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.6243	1.626	18	112.4981	2.799	19	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){2|Br<1>,1|N<2>}	110.2260	0.000	1	112.4981	2.799	19	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	113.9095	1.204	2	113.9095	1.450	2	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6])(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6])(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.1710	0.000	1	110.1710	0.000	1	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.4120	0.000	1	114.4120	0.000	1	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.8410	0.591	3	114.8410	0.349	3	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.7910	0.000	1	112.7910	0.000	1	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.2980	0.000	1	114.2980	0.000	1	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.3675	0.705	2	111.1525	6.073	6	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|N<2>,2|H<1>}	110.5450	2.912	4	111.1525	6.073	6	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OFe)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OFe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OFe)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OFe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHO){1|C<3>,2|H<1>}	108.8015	1.573	4	108.8015	2.475	4	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,2|O<2>}	109.7190	0.000	1	109.7190	0.000	1	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.9260	0.774	3	110.9260	0.599	3	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.7826	0.428	5	111.8948	0.222	6	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|N<2>,2|H<1>}	112.4560	0.000	1	111.8948	0.222	6	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OP)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OP)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0365	1.927	2	113.0365	3.713	2	112.6229	7.230	57	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	111.7470	0.000	1	111.7470	0.000	1	111.7470	0.000	1	112.1874	4.619	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:2:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.2060	0.000	1	113.2060	0.000	1	113.2060	0.000	1	113.2060	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9990	0.000	1	112.9990	0.000	1	112.9990	0.000	1	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN){1|C<3>,2|H<1>}	118.4420	0.000	1	118.4420	0.000	1	113.5540	18.868	3	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0840	0.000	1	112.0840	0.000	1	113.5540	18.868	3	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.1360	0.000	1	110.1360	0.000	1	113.5540	18.868	3	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Br<1>,1|C<3>,1|H<1>}	110.4970	0.000	1	112.7625	10.265	2	110.9761	4.601	7	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	115.0280	0.000	1	112.7625	10.265	2	110.9761	4.601	7	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.6860	0.000	1	111.6860	0.000	1	110.9761	4.601	7	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9770	0.000	1	111.9770	0.000	1	110.9761	4.601	7	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.2620	0.368	2	109.2620	0.135	2	110.9761	4.601	7	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.1210	0.000	1	109.1210	0.000	1	110.9761	4.601	7	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.5550	0.000	2	111.5550	0.000	2	112.0674	0.604	8	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1500	0.000	1	112.1500	0.000	1	112.0674	0.604	8	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1630	0.601	2	111.9137	0.367	3	112.0674	0.604	8	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	111.4150	0.000	1	111.9137	0.367	3	112.0674	0.604	8	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.7450	0.000	1	113.7450	0.000	1	112.0674	0.604	8	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.7930	0.000	1	111.7930	0.000	1	112.0674	0.604	8	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OFe)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OFe)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHO){1|C<3>,2|H<1>}	110.2640	0.000	1	110.2640	0.000	1	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.3270	0.000	1	112.3270	0.000	1	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4200	0.301	2	111.4200	0.091	2	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.9285	0.375	2	113.9285	0.141	2	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4770	0.103	2	112.4770	0.011	2	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.8450	0.000	1	112.8450	0.000	1	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHO){1|Br<1>,1|H<1>,1|O<2>,2|C<3>}	114.5700	0.000	1	115.4705	1.622	2	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHO){1|O<2>,2|C<3>,2|H<1>}	116.3710	0.000	1	115.4705	1.622	2	112.9116	2.921	11	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:O-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.7870	0.000	1	113.7870	0.000	1	113.7870	0.000	1	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HS)(OFe)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HS)(OFe)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.9460	0.000	1	113.9460	0.000	1	112.9605	1.942	2	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.9750	0.000	1	111.9750	0.000	1	112.9605	1.942	2	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(OC[6a])(H)	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5]CH)(OC[6a])(H)	C(N[5]C[5]2)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.7750	0.000	1	112.7750	0.000	1	112.7750	0.000	1	112.3984	3.810	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.7030	0.000	1	114.7030	0.000	1	112.7257	3.288	3	112.7257	3.288	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	112.3330	0.000	1	112.3330	0.000	1	112.7257	3.288	3	112.7257	3.288	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OSi)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OSi)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.1410	0.000	1	111.1410	0.000	1	112.7257	3.288	3	112.7257	3.288	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	114.8730	0.000	1	114.8730	0.000	1	114.8730	0.000	1	114.8730	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHN)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	113.0690	0.000	1	113.0690	0.000	1	113.0690	0.000	1	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	B[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]CH)(NS)(H)	C(B[5]O[5]2)(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CB[5]CH)(NS)(H)	C(B[5]O[5]2)(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.4040	0.000	1	114.4040	0.000	1	114.4040	0.000	1	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(NS)(H)	C(C[6]C[6]O[6])(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6]CH)(NS)(H)	C(C[6]C[6]O[6])(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3050	0.000	1	111.3050	0.000	1	111.3050	0.000	1	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHO)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHO)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN){1|C<3>,1|H<1>}	111.0620	0.000	1	111.0620	0.000	1	111.0620	0.000	1	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-3:C-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HP)(OMn)(H)	C(C[6]C[6]N[6])(CC[6a]HO)(PMnCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HP)(OMn)(H)	C(C[6]C[6]N[6])(CC[6a]HO)(PMnCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4030	0.000	1	112.4030	0.000	1	112.4030	0.000	1	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:B-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(BN[5]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(BN[5]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.9800	0.000	1	112.9800	0.000	1	112.9800	0.000	1	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.8123	1.564	3	114.8123	2.448	3	113.0082	3.384	11	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.3170	0.000	1	113.3170	0.000	1	113.0082	3.384	11	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.3713	0.800	3	111.3713	0.640	3	113.0082	3.384	11	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.2330	0.000	1	112.2330	0.000	1	113.0082	3.384	11	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.7670	0.000	1	110.7670	0.000	1	113.0082	3.384	11	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.1870	0.000	1	113.1870	0.000	1	113.0082	3.384	11	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CHHN)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CHHN)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|Cl<1>,1|C<3>,1|H<1>}	115.0350	0.000	1	115.0350	0.000	1	113.0082	3.384	11	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.1764	1.000	47	110.1764	1.001	47	110.1764	1.001	47	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:S-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FS)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6a]FS)(OC[6a])(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	111.4190	0.000	1	111.4190	0.000	1	111.4190	0.000	1	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2250	0.471	2	111.2250	0.222	2	111.2250	0.222	2	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(OC)(H)	C(N[5]C[5]2)(CC[6a]HO)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5]CH)(OC)(H)	C(N[5]C[5]2)(CC[6a]HO)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.2220	0.000	1	110.2220	0.000	1	110.0160	0.085	2	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(OH)(H)	C(N[5]C[5]2)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5]CH)(OH)(H)	C(N[5]C[5]2)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.8100	0.000	1	109.8100	0.000	1	110.0160	0.085	2	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(OH)(H)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5a]CH)(OH)(H)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.5840	0.096	2	109.5840	0.009	2	109.5840	0.009	2	110.8405	2.610	71	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.4533	0.664	3	113.4533	0.441	3	113.6750	0.268	7	113.6750	0.268	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.9605	0.606	2	113.9605	0.367	2	113.6750	0.268	7	113.6750	0.268	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.8740	0.000	1	113.8740	0.000	1	113.6750	0.268	7	113.6750	0.268	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.5700	0.000	1	113.5700	0.000	1	113.6750	0.268	7	113.6750	0.268	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0260	1.271	2	113.0260	1.616	2	113.0260	1.616	2	112.8900	0.864	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.6180	0.000	1	112.6180	0.000	1	112.6180	0.000	1	112.8900	0.864	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1280	0.000	1	112.1280	0.000	1	113.0555	1.721	2	113.0555	1.721	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.9830	0.000	1	113.9830	0.000	1	113.0555	1.721	2	113.0555	1.721	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHO)	C(C[6a]N[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHO){1|O<1>,2|C<3>}	110.2215	0.708	2	110.2215	0.501	2	110.8347	1.378	3	110.8347	1.378	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(CH3)(OSi)(H)	C(CC[6a]HO)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHO)	C(C[6a]N[6a]2)(CH3)(OSi)(H)	C(CC[6a]HO)(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHO){1|O<1>,2|C<3>}	112.0610	0.000	1	112.0610	0.000	1	110.8347	1.378	3	110.8347	1.378	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(ON)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO)	C(C[6a]C[6a]N[6a])(CH3)(ON)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	109.8890	0.000	1	109.8890	0.000	1	109.8890	0.000	1	112.2157	4.061	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CCHO)	C(C[6a]C[6a]O[6a])(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CCHO){1|C<3>,1|H<1>,1|O<1>}	113.3790	0.031	2	113.3790	0.001	2	113.3790	0.001	2	112.2157	4.061	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)(CC)(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5a,6a]C[6a])(CH3)(CC)(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCCH){1|H<1>,1|S<2>,2|C<3>}	111.0420	0.000	1	111.0420	0.000	1	111.0420	0.000	1	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CN)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CN)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl3)(NS)(H)	C(CC[6a]HN)(Cl)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCl3)(NS)(H)	C(CC[6a]HN)(Cl)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHN){1|C<3>,1|H<1>,1|O<2>}	113.4830	0.000	1	113.4830	0.000	1	113.4830	0.000	1	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){1|C<4>,1|H<1>,3|C<3>}	109.8540	0.725	2	111.2770	4.686	12	111.3256	5.282	14	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	111.5616	2.265	10	111.2770	4.686	12	111.3256	5.282	14	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	111.6170	4.114	2	111.6170	16.925	2	111.3256	5.282	14	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	113.1300	0.190	2	113.1300	0.036	2	112.6970	3.087	63	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7990	1.429	54	112.7990	2.042	54	112.6970	3.087	63	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NN)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NN)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	116.9870	0.000	1	116.9870	0.000	1	112.6970	3.087	63	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.0598	0.672	4	109.0598	0.452	4	112.6970	3.087	63	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NPd)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NPd)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	115.6300	0.000	1	115.6300	0.000	1	112.6970	3.087	63	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NRu)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NRu)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	113.6500	0.000	1	113.6500	0.000	1	112.6970	3.087	63	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(OC[5])(H)	C(CC[6a]HO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBrHH)(OC[5])(H)	C(CC[6a]HO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.9140	0.000	1	110.9140	0.000	1	110.9140	0.000	1	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl3)(OC)(H)	C(CC[6a]HO)(Cl)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCl3)(OC)(H)	C(CC[6a]HO)(Cl)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.8220	0.000	1	114.8220	0.000	1	115.0105	0.071	2	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl3)(OS)(H)	C(CC[6a]HO)(Cl)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCl3)(OS)(H)	C(CC[6a]HO)(Cl)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,1|H<1>,1|O<2>}	115.1990	0.000	1	115.1990	0.000	1	115.0105	0.071	2	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(OC)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CF3)(OC)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	114.3706	1.819	5	114.3706	3.310	5	112.5766	4.796	11	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(OH)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CF3)(OH)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.2800	0.000	1	112.2800	0.000	1	112.5766	4.796	11	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(OPd)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CF3)(OPd)(H)	C(CC[6a]HO)(F)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.8420	0.934	5	110.8420	0.873	5	112.5766	4.796	11	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:F-1:F-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFI)(OH)(H)	C(CC[6a]HO)(F)2(I)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CFFI)(OH)(H)	C(CC[6a]HO)(F)2(I)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.3990	0.000	1	112.3990	0.000	1	112.3990	0.000	1	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	112.6350	0.204	3	112.6350	0.042	3	112.4106	1.429	8	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]I)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]I)(CCHO){2|H<1>,3|C<3>}	111.2370	0.000	1	111.2370	0.000	1	112.4106	1.429	8	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(CCHO){1|H<1>,3|C<3>}	113.2730	0.000	1	113.2730	0.000	1	112.4106	1.429	8	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]H)(CCHO){1|O<2>,3|C<3>}	113.3960	0.516	2	113.3960	0.266	2	112.4106	1.429	8	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(OSi)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CH3)(OSi)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	110.0780	0.000	1	110.0780	0.000	1	112.4106	1.429	8	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	110.3980	0.000	1	110.3980	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CCHO){1|H<1>,6|C<3>}	114.7030	0.000	1	114.7030	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	114.0265	0.351	2	114.0265	0.124	2	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	112.8850	0.998	2	112.8850	0.997	2	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	117.0380	0.000	1	117.0380	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	114.6080	0.000	1	117.1462	2.290	5	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	117.7807	0.607	4	117.1462	2.290	5	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	110.8590	0.000	1	110.8590	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.5661	2.370	7	113.5661	5.619	7	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OFe)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CH3)(OFe)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.1020	0.000	1	110.1020	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHO){1|Si<4>,1|C<3>,1|H<1>}	112.2870	0.693	2	112.2870	0.480	2	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHO){1|C<3>,1|C<4>,1|H<1>}	113.5500	0.000	1	113.5500	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO){1|C<4>,2|C<3>}	111.1120	0.000	1	110.9735	0.038	2	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	110.8350	0.000	1	110.9735	0.038	2	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	112.3743	1.000	12	112.3743	1.000	12	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.0168	0.334	4	111.0168	0.112	4	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	110.3630	0.000	1	110.3630	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]C)2(CCHO){1|C<3>,2|H<1>}	112.3443	0.606	4	112.3443	0.367	4	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.6141	2.174	19	111.6192	4.253	21	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CH3)(OH)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){2|Cl<1>,1|C<3>}	111.6685	0.050	2	111.6192	4.253	21	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(ON)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CH3)(ON)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.6672	0.955	6	111.2103	2.221	7	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(ON)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CH3)(ON)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a]H)2(CCHO){1|N<2>,2|H<1>}	108.4690	0.000	1	111.2103	2.221	7	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OP)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CH3)(OP)(H)	C(CC[6a]HO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	114.0400	0.000	1	114.0400	0.000	1	112.4540	4.855	76	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHI)(OH)(H)	C(CC[6a]HO)(H)2(I)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHI)(OH)(H)	C(CC[6a]HO)(H)2(I)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.2955	0.515	2	108.2955	0.266	2	108.2955	0.266	2	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(SC)(H)	C(CC[6a]HS)(F)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHS)	C(C[6a]C[6a]2)(CF3)(SC)(H)	C(CC[6a]HS)(F)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHS){1|C<3>,1|C<4>,1|H<1>}	111.0020	0.000	1	111.0020	0.000	1	111.0020	0.000	1	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,2|H<1>}	110.7155	0.047	2	110.7155	0.002	2	111.8202	4.943	9	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.8785	1.348	4	113.8785	1.817	4	111.8202	4.943	9	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(SRu)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CH3)(SRu)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	109.8123	1.141	3	109.8123	1.303	3	111.8202	4.943	9	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:Se-2:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(SeC)(H)	C(CC[6a]SeH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeCH)	C(C[6a]C[6a]2)(CH3)(SeC)(H)	C(CC[6a]SeH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeCH){1|C<3>,2|H<1>}	116.5692	0.811	6	116.5692	0.657	6	116.5692	0.657	6	112.5144	4.631	197	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHO)(ON)(H)	C(CC[6a]HO)(OH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO)	C(C[6a]C[6a]N[6a])(CHHO)(ON)(H)	C(CC[6a]HO)(OH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	109.7190	0.000	1	109.7190	0.000	1	109.7190	0.000	1	109.7190	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	112.8420	0.000	1	112.8420	0.000	1	113.0980	0.131	2	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	113.3540	0.000	1	113.3540	0.000	1	113.0980	0.131	2	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NC)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NC)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.2290	1.479	2	110.2290	2.188	2	110.2290	2.188	2	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	110.5440	0.000	1	110.5440	0.000	1	111.4457	3.319	11	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,2|H<1>}	109.6940	0.000	1	109.6940	0.000	1	111.4457	3.319	11	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|C<4>,1|H<1>}	110.5143	1.572	4	111.5460	3.686	8	111.4457	3.319	11	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.5778	1.814	4	111.5460	3.686	8	111.4457	3.319	11	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OP)(H)	C(CC[6a]HO)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OP)(H)	C(CC[6a]HO)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.2970	0.000	1	113.2970	0.000	1	111.4457	3.319	11	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(ON)(H)	C(CC[6a]HO)(NH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(ON)(H)	C(CC[6a]HO)(NH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|N<2>,2|H<1>}	109.6070	0.000	1	109.6070	0.000	1	109.6070	0.000	1	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.3560	0.000	1	111.3560	0.000	1	111.0689	3.085	17	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.6660	1.391	5	111.6660	1.935	5	111.0689	3.085	17	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CC[6a]HO)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CC[6a]HO)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.4767	1.271	3	110.4767	1.615	3	111.0689	3.085	17	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(OH)(H)	C(CC[6a]HO)(OH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CHHO)(OH)(H)	C(CC[6a]HO)(OH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	111.7030	0.000	1	111.7030	0.000	1	111.0689	3.085	17	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(ON)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHO)(ON)(H)	C(CC[6a]HO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.9387	2.245	4	111.9387	5.041	4	111.0689	3.085	17	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(ON)(H)	C(CC[6a]HO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHO)(ON)(H)	C(CC[6a]HO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	107.1300	0.000	1	107.1300	0.000	1	111.0689	3.085	17	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(OTi)(H)	C(CC[6a]HO)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHO)(OTi)(H)	C(CC[6a]HO)(OC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.2340	0.117	2	110.2340	0.014	2	111.0689	3.085	17	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(OH)(H)	C(CC[6a]HO)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHS)(OH)(H)	C(CC[6a]HO)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.0240	0.000	1	110.0240	0.000	1	110.0240	0.000	1	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C(CC[6a]HS)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C(CC[6a]HS)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.1740	0.000	1	112.1740	0.000	1	112.1740	0.000	1	111.2153	2.935	35	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHSS)(OH)(H)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHSS)(OH)(H)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.2985	1.261	2	112.2985	1.590	2	112.2985	1.590	2	112.2985	1.590	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.7175	0.378	2	109.7175	0.143	2	109.7175	0.143	2	109.7175	0.143	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(ON[6])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(ON[6])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	114.0590	0.000	1	114.0590	0.000	1	112.4855	1.345	11	112.5117	1.231	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	113.2610	0.000	1	112.9205	0.232	2	112.4855	1.345	11	112.5117	1.231	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	112.5800	0.000	1	112.9205	0.232	2	112.4855	1.345	11	112.5117	1.231	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	112.7190	0.626	4	112.1801	1.374	8	112.4855	1.345	11	112.5117	1.231	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.8980	0.000	1	112.1801	1.374	8	112.4855	1.345	11	112.5117	1.231	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(OC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	111.5557	1.736	3	112.1801	1.374	8	112.4855	1.345	11	112.5117	1.231	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:Se-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSeCH)(OH)(H)	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CSeCH)(OH)(H)	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.7990	0.000	1	112.7990	0.000	1	112.7990	0.000	1	112.5117	1.231	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5160	0.000	1	113.5160	0.000	1	111.5947	1.860	10	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	108.8120	0.000	1	108.8120	0.000	1	111.5947	1.860	10	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0285	0.200	2	111.0285	0.040	2	111.5947	1.860	10	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|N<3>}	112.4470	0.000	1	112.1954	0.450	5	111.5947	1.860	10	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1325	0.758	4	112.1954	0.450	5	111.5947	1.860	10	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.5850	0.000	1	110.5850	0.000	1	111.5947	1.860	10	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(NN)(H)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBrCH)(NN)(H)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(NC)(H)	C(CC[6a]HN)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCFF)(NC)(H)	C(CC[6a]HN)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4190	0.000	1	111.4190	0.000	1	111.4190	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NN)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NN)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7870	0.000	1	111.7870	0.000	1	111.7870	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:H-1:O-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NC)(H)	C(CC[6a]HN)(CC[6a]O)(H)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHO)(NC)(H)	C(CC[6a]HN)(CC[6a]O)(H)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	110.5890	0.000	1	110.5890	0.000	1	110.5103	0.005	3	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:H-1:O-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NP)(H)	C(CC[6a]HN)(CC[6a]O)(H)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHO)(NP)(H)	C(CC[6a]HN)(CC[6a]O)(H)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	110.4710	0.030	2	110.4710	0.001	2	110.5103	0.005	3	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:N-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2N)(NC)(H)	C(CC[6a]HN)(NOO)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCl2N)(NC)(H)	C(CC[6a]HN)(NOO)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.2460	0.000	1	113.2460	0.000	1	113.2460	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(Br)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(Br)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	119.0330	0.000	1	119.0330	0.000	1	119.0330	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.6170	0.000	1	112.6170	0.000	1	113.8484	4.514	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|Br<1>,1|C<3>,1|C<4>}	114.0770	0.000	1	115.3363	1.609	3	113.8484	4.514	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.9660	0.916	2	115.3363	1.609	3	113.8484	4.514	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	112.8563	2.933	3	112.8563	8.603	3	113.8484	4.514	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.5920	0.000	1	113.5920	0.000	1	113.8484	4.514	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[6a](C[6a]C[6a]F)2(CCHO)	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[6a](C[6a]C[6a]F)2(CCHO){1|C<3>,2|F<1>}	114.5075	0.853	2	114.5075	0.728	2	114.5081	0.375	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.5020	0.273	3	114.5020	0.075	3	114.5081	0.375	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Cl)2	C[6a](C[6a]C[6a]F)2(CCHO)	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Cl)2	C[6a](C[6a]C[6a]F)2(CCHO){1|C<3>,2|F<1>}	114.6680	1.269	2	114.6680	1.609	2	114.5081	0.375	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.2080	0.000	1	114.2080	0.000	1	114.5081	0.375	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Cl-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCF)(OC)(H)	C(CC[6a]HO)(COO)(Cl)(F)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	C(CC[6a]HO)(COO)(Cl)(F)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.4590	0.000	1	114.4590	0.000	1	114.4590	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(CC[6a]HO)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(CC[6a]HO)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.6140	0.000	1	115.6140	0.000	1	115.6140	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(OH)(H)	C(CC[6a]HO)(CCO)(F)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCFF)(OH)(H)	C(CC[6a]HO)(CCO)(F)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.9060	0.000	1	110.9060	0.000	1	110.9060	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[5,6a]C[6a])(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHO){1|O<2>,2|N<3>,3|C<3>}	113.4060	0.000	1	113.4060	0.000	1	113.4060	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHO){1|H<1>,3|C<3>}	109.7330	0.000	1	109.7330	0.000	1	109.7330	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(CCHO){1|O<2>,2|C<3>}	113.8640	0.000	1	113.8640	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	114.5952	1.521	4	114.5952	2.313	4	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,2|H<1>}	112.4510	0.033	2	112.4510	0.001	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.2320	1.870	3	114.2320	3.496	3	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.6060	0.000	1	113.6060	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	119.8130	0.000	1	119.8130	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.3180	0.000	1	110.8665	0.408	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){2|Cl<1>,1|C<3>}	110.4150	0.000	1	110.8665	0.408	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	109.5567	0.397	3	109.5567	0.157	3	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	110.9570	0.000	1	110.9570	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	110.1060	0.000	1	110.1060	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.5690	0.229	2	111.5690	0.052	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	109.8560	0.000	1	109.8560	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHO){1|C<3>,2|H<1>}	112.4600	0.000	1	112.4600	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	109.6830	0.000	1	109.6830	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|N<3>}	110.7860	0.000	1	111.5378	1.080	5	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.7258	1.098	4	111.5378	1.080	5	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.8870	0.000	1	113.8870	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	109.3650	0.000	1	109.3650	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.5890	0.000	1	110.5890	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.3115	0.104	2	111.3115	0.011	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHO){1|C<3>,2|H<1>}	113.0270	0.242	2	113.0270	0.058	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	111.1180	0.000	1	111.1180	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.7050	0.000	1	112.0185	0.943	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	111.3320	0.000	1	112.0185	0.943	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CNO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CNO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	109.9750	0.000	1	109.9750	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|F<1>,1|H<1>}	112.3605	2.286	2	112.3605	5.226	2	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|Br<1>,1|C<3>,1|H<1>}	110.2390	0.000	1	110.5660	2.115	3	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1560	0.000	1	110.5660	2.115	3	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|Cl<1>,1|C<3>,1|H<1>}	109.3030	0.000	1	110.5660	2.115	3	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OO)(H)	C(CC[6a]HO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OO)(H)	C(CC[6a]HO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.7730	0.000	1	112.7730	0.000	1	112.0520	4.511	46	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){1|C<4>,1|H<1>,3|C<3>}	116.9383	1.070	3	116.7610	0.655	6	116.7229	1.424	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){1|F<1>,1|H<1>,3|C<3>}	115.8610	0.000	1	116.7610	0.655	6	116.7229	1.424	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	116.9450	0.107	2	116.7610	0.655	6	116.7229	1.424	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	118.4330	0.000	1	118.4330	0.000	1	116.7229	1.424	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHI)(OH)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCHI)(OH)(H)	C(CC[6a]HO)(COO)(H)(I)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHO){1|C<3>,1|C<4>,1|H<1>}	114.7840	0.000	1	114.7840	0.000	1	116.7229	1.424	8	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	C(CC[6a]HO)(NOO)(Cl)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	C(CC[6a]HO)(NOO)(Cl)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	112.2400	0.000	1	112.2400	0.000	1	112.5440	0.185	2	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	C(CC[6a]HO)(NOO)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	C(CC[6a]HO)(NOO)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.8480	0.000	1	112.8480	0.000	1	112.5440	0.185	2	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CHHN)(OH)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[5,6a]C[6a])(CHHN)(OH)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(CCHO){1|Cl<1>,1|C<4>,3|C<3>}	108.4310	0.000	1	108.4310	0.000	1	108.4310	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2450	0.000	1	111.2450	0.000	1	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NC[6a]S)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NC[6a]S)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.0350	0.693	2	110.0350	0.480	2	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.0915	0.013	2	110.0915	0.000	2	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OGe)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OGe)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.1720	0.000	1	110.1720	0.000	1	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.7610	0.403	3	108.7610	0.162	3	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHO){1|C<3>,1|C<4>,1|H<1>}	110.5590	0.000	1	110.5590	0.000	1	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	109.8280	0.000	1	109.8280	0.000	1	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.0405	1.617	6	110.0405	2.613	6	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.3110	0.000	1	113.3110	0.000	1	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.4370	0.573	2	110.4370	0.328	2	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(ON)(H)	C(CC[6a]HO)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(ON)(H)	C(CC[6a]HO)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|N<2>,2|H<1>}	113.6350	0.000	1	113.6350	0.000	1	110.3049	2.168	21	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(OC)(H)	C(CC[6a]HO)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CHHS)(OC)(H)	C(CC[6a]HO)(SC[6a]O)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){2|O<2>,3|C<3>}	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	115.7680	0.000	1	115.7680	0.000	1	114.7660	2.008	2	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.7640	0.000	1	113.7640	0.000	1	114.7660	2.008	2	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C(CC[6a]HS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C(CC[6a]HS)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.1320	0.000	1	112.1320	0.000	1	112.1320	0.000	1	112.4017	6.126	121	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NS)(H)	C(CC[6a]HN)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NS)(H)	C(CC[6a]HN)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.6710	0.000	1	113.6710	0.000	1	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4125	3.202	2	112.4125	10.256	2	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4810	0.279	2	111.4810	0.078	2	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CC[6]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CC[6]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.0190	0.000	1	111.0190	0.000	1	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	110.1020	0.000	1	110.1020	0.000	1	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CC[6a]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.5950	0.000	1	110.5950	0.000	1	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CN[5]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CN[5]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.8070	0.000	1	113.8070	0.000	1	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.5790	0.000	1	112.5790	0.000	1	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(COS)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(COS)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0540	0.000	1	113.0540	0.000	1	112.0558	2.522	11	112.0602	2.293	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CC[6a]HN)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CC[6a]HN)(CCO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.4070	0.000	1	116.4070	0.000	1	116.4070	0.000	1	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CC[6a]HN)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CC[6a]HN)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.4100	0.000	1	116.4100	0.000	1	116.4100	0.000	1	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.5620	0.000	1	111.5620	0.000	1	111.1287	0.150	3	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.0100	0.000	1	111.0100	0.000	1	111.1287	0.150	3	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CCO)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CCO)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	110.8140	0.000	1	110.8140	0.000	1	111.1287	0.150	3	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4470	0.000	1	112.4470	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0690	0.000	1	113.0690	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	111.1790	0.000	1	111.1790	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	115.4410	0.000	1	115.4410	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,2|H<1>}	112.7120	0.000	1	112.7120	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHO){1|C<3>,1|H<1>}	112.7140	0.000	1	112.7140	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.5480	0.000	1	112.5480	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.3460	0.000	1	110.3460	0.000	1	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OSi)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OSi)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4085	0.885	2	111.4085	0.783	2	112.3273	2.036	10	112.6317	3.918	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(NC)(H)	C(CC[6a]HN)(CCO)2(OH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCO)(NC)(H)	C(CC[6a]HN)(CCO)2(OH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0100	0.000	1	112.0100	0.000	1	112.0100	0.000	1	112.9190	1.653	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(OP)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCO)(OP)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.8280	0.000	1	113.8280	0.000	1	113.8280	0.000	1	112.9190	1.653	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CC)(H)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CC)(H)	C(CC[6a]CH)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7870	0.000	1	112.7870	0.000	1	112.7870	0.000	1	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.1470	0.000	1	108.1470	0.000	1	111.8160	26.923	2	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NN)(H)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.4850	0.000	1	115.4850	0.000	1	111.8160	26.923	2	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CCHH)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHO){1|H<1>,1|N<2>,2|C<3>}	110.8710	0.000	1	110.8710	0.000	1	112.3615	4.443	2	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO){2|H<1>,3|C<3>}	113.8520	0.000	1	113.8520	0.000	1	112.3615	4.443	2	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4320	0.000	1	111.4320	0.000	1	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CC[6a]C)(CHHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.0550	0.000	1	111.0550	0.000	1	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1905	2.157	2	112.1905	4.654	2	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.5353	0.933	3	110.5353	0.871	3	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CHHI)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.5780	0.000	1	111.5780	0.000	1	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]O)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1820	0.000	1	112.1820	0.000	1	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.9240	0.000	1	110.9240	0.000	1	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CSiC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CSiC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.7820	0.000	1	111.7820	0.000	1	111.3582	1.101	11	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NC[6]H)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NC[6]H)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.8765	0.579	2	109.8765	0.335	2	109.8765	0.335	2	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]2O)(OC)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(CC[6a]HO)(O)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]2O)(OC)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(CC[6a]HO)(O)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.2470	0.000	1	114.2470	0.000	1	114.2470	0.000	1	111.5833	3.275	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCS)(OH)(H)	C(CC[6a]HO)(SC[6a]O)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCS)(OH)(H)	C(CC[6a]HO)(SC[6a]O)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.2960	0.000	1	113.2960	0.000	1	113.2960	0.000	1	113.2960	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:F-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCFH)(OC)(H)	C(CC[6a]HO)(CH3)(F)(H)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CCHO)	C(C[6a]C[6a]N[6a])(CCFH)(OC)(H)	C(CC[6a]HO)(CH3)(F)(H)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	112.9565	2.038	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(OSi)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHO)	C(C[6a]C[6a]N[6a])(CCHH)(OSi)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	113.9660	0.000	1	113.9660	0.000	1	113.9660	0.000	1	112.9565	2.038	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CBrHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CBrHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4030	0.000	1	110.4030	0.000	1	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.4390	0.000	1	109.4390	0.000	1	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CCCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC[6a]CH)(CCCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|H<1>}	111.3960	0.000	1	111.3960	0.000	1	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CCFH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CCFH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.4370	0.000	1	115.4370	0.000	1	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1960	0.000	1	111.1960	0.000	1	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.5730	0.000	1	112.1690	0.326	2	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7650	0.000	1	112.1690	0.326	2	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.8920	0.585	2	109.8920	0.343	2	111.3326	3.442	9	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:O-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC)(O)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CC)(O)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	108.9120	0.798	2	108.9120	0.636	2	108.9120	0.636	2	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(NS)(H)	C(CC[6a]HN)(CH3)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBrCH)(NS)(H)	C(CC[6a]HN)(CH3)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.8350	0.000	1	115.8350	0.000	1	115.8350	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NC)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NC)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.4200	0.000	1	115.4200	0.000	1	112.5820	4.774	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NN)(H)	C(CC[6a]HN)(CHHN)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NN)(H)	C(CC[6a]HN)(CHHN)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	111.0230	1.153	2	111.0230	1.328	2	112.5820	4.774	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8620	0.000	1	112.8620	0.000	1	112.5820	4.774	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	B[5,5]-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	B[5,5]-4:C-4:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5,5]HI)(OH)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(H)(I)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CB[5,5]HI)(OH)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(H)(I)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|C<4>,1|H<1>}	115.8310	0.000	1	115.8310	0.000	1	115.8310	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(CC[6a]HO)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	118.2070	0.000	1	118.2070	0.000	1	115.9755	2.257	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(CC[6a]HO)(CHHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	C(CC[6a]HO)(CHHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.2317	0.256	3	115.2317	0.065	3	115.9755	2.257	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(OC)(H)	C(CC[6a]HO)2(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCl2C)(OC)(H)	C(CC[6a]HO)2(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	117.7620	0.450	2	117.7620	0.202	2	116.9593	2.034	3	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)2(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	C(CC[6a]HO)2(Cl)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.3540	0.000	1	115.3540	0.000	1	116.9593	2.034	3	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(CC[6a]HO)(CClCH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(CC[6a]HO)(CClCH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.1230	0.000	1	114.1230	0.000	1	114.1230	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(OH)(H)	C(CC[6a]CO)(CC[6a]HO)(F)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCFF)(OH)(H)	C(CC[6a]CO)(CC[6a]HO)(F)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0290	0.000	1	112.0290	0.000	1	112.0290	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(OSi)(H)	C(CC[6a]HO)(CCHO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCFH)(OSi)(H)	C(CC[6a]HO)(CCHO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	114.4510	0.485	2	114.4510	0.235	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4360	1.011	2	112.4360	1.022	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CC[6a]HO)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1265	0.237	2	112.1265	0.056	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.1675	1.381	2	114.1675	1.907	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HN)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HN)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.5605	1.879	2	112.5605	3.530	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHO){1|C<3>,1|H<1>,1|O<2>}	113.1610	0.000	1	113.1610	0.000	1	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]N)(CCHO){1|H<1>,2|C<3>}	113.5470	0.000	1	113.5470	0.000	1	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	116.0520	0.000	1	116.0520	0.000	1	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHO){1|C<3>,1|H<1>,1|O<2>}	112.2670	0.000	1	112.2670	0.000	1	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	114.9640	0.923	3	114.9640	0.853	3	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.6163	0.555	4	112.6163	0.308	4	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[4]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CC[4]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.7816	1.492	5	113.7816	2.225	5	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCHO){1|C<4>,2|C<3>}	111.6390	0.010	2	111.6390	0.000	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.7600	1.281	2	114.7600	1.642	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CN[5a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OH)(H)	C(CC[6a]HO)(CN[5a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.3880	0.000	1	110.3880	0.000	1	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(ON)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(ON)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.1360	0.925	2	114.1360	0.855	2	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(ONi)(H)	C(CC[6a]HO)(CNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(ONi)(H)	C(CC[6a]HO)(CNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.3910	0.788	4	111.3910	0.620	4	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OO)(H)	C(CC[6a]HO)(CClCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OO)(H)	C(CC[6a]HO)(CClCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.4520	0.000	1	109.4520	0.000	1	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(OP)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHH)(OP)(H)	C(CC[6a]HO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.1105	1.180	4	113.1105	1.393	4	113.0879	2.528	42	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.2080	0.000	1	109.2080	0.000	1	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	108.4843	0.893	6	108.4843	0.798	6	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|C<4>,1|H<1>}	107.8610	0.000	1	110.3913	3.542	19	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|N<3>}	108.8630	0.000	1	110.3913	3.542	19	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2391	1.939	9	110.3913	3.542	19	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	110.2030	1.681	6	110.3913	3.542	19	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){2|Cl<1>,1|C<3>}	109.1700	1.075	2	110.3913	3.542	19	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.8523	1.313	6	109.9483	1.502	7	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OH)(H)	C(CC[6a]HO)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	110.5240	0.000	1	109.9483	1.502	7	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OMo)(H)	C(CC[6a]HO)(NMoCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OMo)(H)	C(CC[6a]HO)(NMoCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2785	1.677	2	111.2785	2.811	2	109.9927	2.946	35	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:P-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHP)(OH)(H)	C(CC[6a]HO)(PO3)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CClHP)(OH)(H)	C(CC[6a]HO)(PO3)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.0803	0.394	3	114.0803	0.155	3	114.0803	0.155	3	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(OH)(H)	C(CC[6a]HO)(PC[6a]2B)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHP)(OH)(H)	C(CC[6a]HO)(PC[6a]2B)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2310	0.000	1	111.2310	0.000	1	111.2310	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFS)(OH)(H)	C(CC[6a]HO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CFFS)(OH)(H)	C(CC[6a]HO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.7090	0.000	1	110.7090	0.000	1	110.7090	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(OO)(H)	C(CC[6a]HO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHS)(OO)(H)	C(CC[6a]HO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.6820	0.000	1	115.6820	0.000	1	115.6820	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HH)(OH)(H)	C(C[3]C[3]2H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[3]HH)(OH)(H)	C(C[3]C[3]2H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.3490	0.478	2	112.3490	0.228	2	112.3490	0.228	2	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[3x6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3x6]HH)(OH)(H)	C(C[3x6]C[6,6]3)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[3x6]HH)(OH)(H)	C(C[3x6]C[6,6]3)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|N<3>}	110.0400	0.000	1	110.0400	0.000	1	110.0400	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5,5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5,5]HH)(OH)(H)	C(C[5,5]C[4,5,5]C[5,5]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[5,5]HH)(OH)(H)	C(C[5,5]C[4,5,5]C[5,5]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]O[5]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]O[5]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0680	0.000	1	112.0680	0.000	1	112.6443	0.936	3	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	113.7610	0.000	1	113.7610	0.000	1	112.6443	0.936	3	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]N[5]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]N[5]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1040	0.000	1	112.1040	0.000	1	112.6443	0.936	3	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6a]N[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6a]N[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0480	0.467	2	113.0480	0.218	2	112.4423	1.050	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6a]P[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6a]P[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.6920	0.000	1	112.6920	0.000	1	112.4423	1.050	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6]N[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6]N[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.9810	0.000	1	110.9810	0.000	1	112.4423	1.050	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HI)(OC)(H)	C(C[6]C[3x6]O[6]H)(CC[6a]HO)(H)(I)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HI)(OC)(H)	C(C[6]C[3x6]O[6]H)(CC[6a]HO)(H)(I)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.7480	0.000	1	109.7480	0.000	1	109.7480	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HH)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HH)(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|H<1>,2|C<3>}	110.4700	1.618	2	110.4700	2.617	2	112.1800	5.245	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCl2H)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCl2H)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHS){1|H<1>,2|C<3>}	114.7330	0.000	1	114.7330	0.000	1	112.1800	5.245	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.0470	0.000	1	113.0470	0.000	1	112.1800	5.245	4	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	115.2130	0.000	1	115.2130	0.000	1	115.2130	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	C(C[4]C[6a]C[4]N[4])(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	C(C[4]C[6a]C[4]N[4])(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	111.9335	2.746	2	111.9335	7.539	2	111.9335	7.539	2	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	C(C[6]C[6]N[6]O[6])(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	C(C[6]C[6]N[6]O[6])(CC[6a]HS)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	111.2970	0.000	1	111.2970	0.000	1	111.2970	0.000	1	112.1360	5.559	131	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHO)(OC)(H)	C(CC[6a]HO)(CCHO)(OC)(H)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CCHO)	C(C[6a]C[6a]N[6a])(CCHO)(OC)(H)	C(CC[6a]HO)(CCHO)(OC)(H)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CCHO){1|C<3>,1|H<1>}	111.6420	0.489	2	111.6420	0.239	2	111.6420	0.239	2	111.6420	0.239	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:O-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHO)(CN)(H)	C(CC[6a]CH)(CC3)(OC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CCHO)(CN)(H)	C(CC[6a]CH)(CC3)(OC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	112.3800	0.000	1	112.3800	0.000	1	112.3800	0.000	1	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CN)(H)	C(CC[6a]CH)(CC3)(OH)(H)	C[6a](C[6a]C[6a]C)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CN)(H)	C(CC[6a]CH)(CC3)(OH)(H)	C[6a](C[6a]C[6a]C)2(CCCH){1|C<3>,2|H<1>}	111.4230	0.000	1	111.4230	0.000	1	111.4230	0.000	1	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NC)(H)	C(CC[6a]HN)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NC)(H)	C(CC[6a]HN)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5280	0.000	1	112.1455	0.763	2	112.1455	0.763	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NC)(H)	C(CC[6a]HN)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NC)(H)	C(CC[6a]HN)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	112.7630	0.000	1	112.1455	0.763	2	112.1455	0.763	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHO)(CC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHO)(CC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.2240	0.000	1	111.2240	0.000	1	111.8390	0.756	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHO)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHO)(CC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4540	0.000	1	112.4540	0.000	1	111.8390	0.756	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.2350	0.000	2	113.2350	0.000	2	113.3183	0.021	3	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.4850	0.000	1	113.4850	0.000	1	113.3183	0.021	3	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1235	0.380	2	112.1235	0.144	2	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CCFF)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CCFF)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.5470	0.000	1	112.5470	0.000	1	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CClHH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CClHH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.1415	0.091	2	111.1415	0.008	2	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4330	1.346	2	112.4330	1.813	2	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CC[6a]HO)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,1|H<1>,1|O<2>}	114.9935	0.462	2	114.9935	0.213	2	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1235	0.682	2	112.1235	0.466	2	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2010	0.553	2	111.2010	0.306	2	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCHN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CCHN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.4880	0.000	1	110.4880	0.000	1	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHO)(OH)(H)	C(CC[6a]HO)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO){1|C<3>,2|O<2>}	111.8865	0.141	2	111.8865	0.020	2	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(OSi)(H)	C(CC[6a]HO)(CCCH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHO)(OSi)(H)	C(CC[6a]HO)(CCCH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	114.5290	0.000	1	114.5290	0.000	1	112.3158	1.962	17	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:P-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHOP)(OH)(H)	C(CC[6a]HO)(PO3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHOP)(OH)(H)	C(CC[6a]HO)(PO3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4750	0.000	1	110.5795	1.604	2	110.5795	1.604	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:P-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHOP)(OH)(H)	C(CC[6a]HO)(PO3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHOP)(OH)(H)	C(CC[6a]HO)(PO3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|N<2>,2|H<1>}	109.6840	0.000	1	110.5795	1.604	2	110.5795	1.604	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]2H)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]2H)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.2690	0.000	1	115.2690	0.000	1	113.6025	5.554	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]O[6]H)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]HO)(OC)(H)	C(C[6]C[6]O[6]H)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.9360	0.000	1	111.9360	0.000	1	113.6025	5.554	2	112.3153	1.854	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NC)(H)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.8920	0.000	1	109.8920	0.000	1	109.8920	0.000	1	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CC[6a]HN)(CH3)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CC[6a]HN)(CH3)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.0370	0.000	1	115.0370	0.000	1	114.8380	0.079	2	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CC[6a]HN)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NN)(H)	C(CC[6a]HN)(CHHO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.6390	0.000	1	114.6390	0.000	1	114.8380	0.079	2	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.2880	1.310	2	115.2880	1.715	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0620	0.000	1	113.0620	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.6100	0.000	1	113.6100	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.5230	0.000	1	114.5230	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.5960	0.505	3	112.5960	0.255	3	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CH3)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CH3)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.8910	0.000	2	111.8910	0.000	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2675	1.112	2	111.2675	1.237	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.8040	0.000	1	111.8040	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.3360	0.000	1	109.3360	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4720	0.000	1	111.4720	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.8820	0.000	1	111.8820	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.0100	0.795	2	111.0100	0.632	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.9540	0.000	1	113.9540	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCHO){2|C<3>}	112.0650	0.013	2	112.0650	0.000	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0847	0.941	6	112.0847	0.885	6	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.9420	0.805	2	111.9420	0.648	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CClHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CClHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.3720	0.000	1	111.3720	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CF3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CF3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.2800	0.000	1	113.2800	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,1|N<3>,1|O<2>}	111.0390	0.000	1	111.0390	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.6710	1.798	4	111.6710	3.231	4	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4260	0.000	1	112.4260	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]C)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]C)2(CCHO){1|C<3>,2|H<1>}	113.3950	0.000	1	113.3950	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]Cl)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]Cl)2(CCHO){1|C<3>,2|H<1>}	113.1217	1.161	3	113.1217	1.348	3	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|C<4>,1|H<1>}	111.9920	0.000	1	111.8880	0.022	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.7840	0.000	1	111.8880	0.022	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.3390	0.000	1	111.3390	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHP)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHP)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.4210	0.000	1	110.4210	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	112.4250	0.000	1	112.4250	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.9690	0.000	1	113.9690	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0320	0.000	1	112.0320	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CH3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CH3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.5055	0.187	2	111.5055	0.035	2	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2530	0.000	1	111.2530	0.000	1	112.2089	1.677	51	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CC3)(NCH)(H)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CC3)(NCH)(H)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(CCHO){1|C<3>,1|H<1>}	112.1220	0.000	1	112.1220	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.1436	1.097	10	113.1436	1.203	10	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.7230	0.000	1	115.7230	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CH3)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CH3)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.3263	2.336	4	113.3263	5.455	4	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.1683	0.609	3	113.1683	0.371	3	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	112.7050	0.000	1	112.7050	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.3470	0.000	1	115.3470	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	114.0810	0.382	2	114.0810	0.146	2	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.0946	1.635	7	111.0946	2.672	7	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.7803	0.605	7	111.7803	0.366	7	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.2985	1.938	4	113.2985	3.757	4	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCS)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NCS)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	116.2380	0.000	1	116.2380	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.5350	0.000	1	110.5350	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.1570	0.000	1	114.1570	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.6210	0.000	1	113.6210	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OP)(H)	C(CC[6a]HO)(CH3)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OP)(H)	C(CC[6a]HO)(CH3)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.4810	0.000	1	115.4810	0.000	1	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OSi)(H)	C(CC[6a]HO)(CCCH)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OSi)(H)	C(CC[6a]HO)(CCCH)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.7050	0.048	2	110.7050	0.002	2	112.7722	3.044	48	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.0160	0.000	1	110.0160	0.000	1	112.9243	6.469	3	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.3785	0.501	2	114.3785	0.251	2	112.9243	6.469	3	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HO)(SC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HO)(SC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.3370	0.813	2	110.3370	0.661	2	110.3370	0.661	2	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.4120	0.000	1	113.4120	0.000	1	113.4120	0.000	1	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(CC[6a]HS)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(CC[6a]HS)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.1970	0.044	2	113.1970	0.002	2	113.1970	0.002	2	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.9640	0.000	1	112.9640	0.000	1	114.1620	2.870	2	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	115.3600	0.000	1	115.3600	0.000	1	114.1620	2.870	2	112.5213	2.558	113	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CC[6a]HO)(CH3)(COS)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CC[6a]HO)(CH3)(COS)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.3900	0.000	1	115.3900	0.000	1	113.2087	3.582	6	113.2087	3.582	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.6975	0.473	2	111.6975	0.224	2	113.2087	3.582	6	113.2087	3.582	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CC[6a]HO)(CBrCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CC[6a]HO)(CBrCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.1750	0.000	1	111.1750	0.000	1	113.2087	3.582	6	113.2087	3.582	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCO)(OH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.6460	0.304	2	114.6460	0.092	2	113.2087	3.582	6	113.2087	3.582	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CCHH)(COO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	110.9370	0.000	1	110.9370	0.000	1	110.9370	0.000	1	111.9050	1.874	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCN)(OH)(H)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.8730	0.000	1	112.8730	0.000	1	112.8730	0.000	1	111.9050	1.874	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	2:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHO)	C(C[6a]N[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]N)(CCHO){1|O<1>,2|C<3>}	112.5953	1.990	3	112.5953	3.961	3	112.5953	3.961	3	112.5953	3.961	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](N[6a]C[6a]C[5])(N[6a]C[6a,6a])(CCHO)	C(C[6a]N[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](N[6a]C[6a]C[5])(N[6a]C[6a,6a])(CCHO){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	113.6930	0.000	1	113.6930	0.000	1	113.7350	0.004	2	113.7350	0.004	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](N[6a]C[6a]C[5])(N[6a]C[6a,6a])(CCHO)	C(C[6a]N[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](N[6a]C[6a]C[5])(N[6a]C[6a,6a])(CCHO){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	113.7770	0.000	1	113.7770	0.000	1	113.7350	0.004	2	113.7350	0.004	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:Br-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCC)(OC)(H)	C(CC[6a]HO)(CHHN)(CH3)(Br)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CBrCC)(OC)(H)	C(CC[6a]HO)(CHHN)(CH3)(Br)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.1315	0.006	2	115.1315	0.000	2	115.1315	0.000	2	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]I)(CCHO)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]I)(CCHO){2|H<1>,3|C<3>}	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]CH)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]CH)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.4380	0.000	1	114.4380	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	117.2195	0.177	2	117.2195	0.032	2	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCCO)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCCO)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHO){2|O<2>,3|C<3>}	115.5725	0.279	2	115.5725	0.078	2	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.0560	0.000	1	115.0560	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCHO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CCHO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.4810	0.000	1	110.4810	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CC[5]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(CC[5]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.0550	0.000	1	112.0550	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.5010	0.000	1	114.5010	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCCH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	111.5660	0.000	1	111.5660	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.5430	0.000	1	114.5430	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1720	0.000	1	112.1720	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)2(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHH)2(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.1410	0.000	1	115.1410	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CCHO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.9550	0.000	1	112.9550	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,1|C<4>,1|H<1>}	113.7440	0.000	1	113.7440	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.9550	0.000	1	113.9550	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CN[5a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.1290	0.000	1	114.1290	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CSiHH)(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)(CSiHH)(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0870	0.000	1	113.0870	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)2(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCH)(OH)(H)	C(CC[6a]HO)2(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.5780	0.059	2	113.5780	0.004	2	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CCCO)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHO)	C(C[6a]C[6a]2)(CCCH)(OSi)(H)	C(CC[6a]HO)(CCCO)(CH3)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHO){2|O<2>,3|C<3>}	111.4310	0.000	1	111.4310	0.000	1	113.9045	3.158	21	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NC3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NC3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.8745	0.672	2	109.8745	0.452	2	110.6173	0.665	9	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CH3)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2780	0.000	1	111.2780	0.000	1	110.6173	0.665	9	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(CHHO)(NCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.7548	0.802	6	110.7548	0.643	6	110.6173	0.665	9	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0403	1.665	3	113.0403	2.774	3	113.0403	2.774	3	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.6807	0.635	40	109.6807	0.403	40	110.6195	2.103	82	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2861	1.010	39	111.2861	1.020	39	110.6195	2.103	82	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NPdHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OH)(H)	C(CC[6a]HO)(NPdHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.0595	2.609	2	113.0595	6.804	2	110.6195	2.103	82	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OMo)(H)	C(CC[6a]HO)(NMoCC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OMo)(H)	C(CC[6a]HO)(NMoCC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	117.2940	0.000	1	117.2940	0.000	1	110.6195	2.103	82	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(OH)(H)	C(CC[6a]HO)(PC[6]HO)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHP)(OH)(H)	C(CC[6a]HO)(PC[6]HO)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.4360	0.000	1	111.4360	0.000	1	112.7645	1.569	4	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(OH)(H)	C(CC[6a]HO)(PC[6a]2B)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHP)(OH)(H)	C(CC[6a]HO)(PC[6a]2B)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.2073	1.085	3	113.2073	1.177	3	112.7645	1.569	4	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.4460	0.423	4	110.4460	0.179	4	110.4460	0.179	4	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	N[5]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(OH)(H)	C(N[5]C[5]2H)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5]CH)(OH)(H)	C(N[5]C[5]2H)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.2500	0.000	1	110.2500	0.000	1	110.2500	0.000	1	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:S-2:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	117.9735	0.063	2	117.9735	0.004	2	117.9735	0.004	2	111.4639	4.464	129	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.1100	0.000	1	115.1100	0.000	1	114.4675	0.826	2	115.5270	1.259	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)2(CC)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)2(CC)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.8250	0.000	1	113.8250	0.000	1	114.4675	0.826	2	115.5270	1.259	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CC[6a]HO)(CCCH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CC[6a]HO)(CCCH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){2|O<2>,3|C<3>}	116.1777	1.167	3	116.1777	1.363	3	115.9508	0.896	5	115.5270	1.259	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CC[6a]HO)(CCCO)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CC[6a]HO)(CCCO)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.6105	0.688	2	115.6105	0.473	2	115.9508	0.896	5	115.5270	1.259	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.9360	0.000	1	115.9360	0.000	1	114.8298	1.199	9	114.8298	1.199	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	117.1550	0.000	1	117.1550	0.000	1	114.8298	1.199	9	114.8298	1.199	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]HO)(CH3)2(CCH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]HO)(CH3)2(CCH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	114.4360	0.273	2	114.4360	0.074	2	114.8298	1.199	9	114.8298	1.199	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.4930	0.000	2	114.4930	0.000	2	114.8298	1.199	9	114.8298	1.199	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.0940	0.000	1	114.0940	0.000	1	114.8298	1.199	9	114.8298	1.199	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.9370	0.000	1	114.9370	0.000	1	114.8298	1.199	9	114.8298	1.199	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	113.4880	0.000	1	113.4880	0.000	1	114.8298	1.199	9	114.8298	1.199	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:2:4:	C[6a]-3:C-4:N-2:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC3)(NC)(H)	C(CC[6a]HN)(CH3)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CC3)(NC)(H)	C(CC[6a]HN)(CH3)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	114.5510	0.000	1	114.5510	0.000	1	114.5510	0.000	1	114.3193	5.664	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CC3)(OC)(H)	C(CC[6a]HO)(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCHO)	C(C[6a]C[6a,6a]N[6a])(CC3)(OC)(H)	C(CC[6a]HO)(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCHO){2|H<1>,3|C<3>}	116.5750	0.000	1	116.5750	0.000	1	116.5750	0.000	1	114.3193	5.664	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:2:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCHO)	C(C[6a]N[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCHO){1|O<1>,2|C<3>,2|C<4>}	111.8320	0.000	1	111.8320	0.000	1	111.8320	0.000	1	114.3193	5.664	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-2:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CC)(H)	C(CC[6a]CH)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CC)(H)	C(CC[6a]CH)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.9327	0.602	3	114.9327	0.362	3	114.9327	0.362	3	115.4338	1.388	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC3)(OC)(H)	C(CC[6a]HO)(CH3)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CCHO)	C(C[6a]C[5,6a]C[6a])(CC3)(OC)(H)	C(CC[6a]HO)(CH3)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CCHO){1|B<4>,1|H<1>,4|C<3>}	116.8920	0.000	1	116.8920	0.000	1	116.8920	0.000	1	115.4338	1.388	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]CC)(CC[6a]HO)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CC[6a]CC)(CC[6a]HO)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	116.6430	0.000	1	116.6430	0.000	1	115.4395	1.666	8	115.4338	1.388	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(CHHO)(CH3)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]CH)(CC[6a]HO)(CHHO)(CH3)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.0585	0.732	2	115.0585	0.536	2	115.4395	1.666	8	115.4338	1.388	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHO)	C(C[6a]C[6a]2)(CC3)(OH)(H)	C(CC[6a]HO)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHO){1|C<3>,2|H<1>}	116.8325	0.916	2	116.8325	0.839	2	115.4395	1.666	8	115.4338	1.388	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(OSi)(H)	C(CC[6a]HO)(CCHH)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC3)(OSi)(H)	C(CC[6a]HO)(CCHH)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	114.3637	0.774	3	114.3637	0.598	3	115.4395	1.666	8	115.4338	1.388	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:1:	4:6:3:1:	3:3:4:	C[6a]-3:C-4:O-2:H-1:	C-4:S-6:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HO)(SF5)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHS)(OH)(H)	C(CC[6a]HO)(SF5)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.9550	0.000	1	108.9550	0.000	1	108.9550	0.000	1	108.9550	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.3105	1.555	2	111.3105	2.418	2	110.7083	2.297	3	109.5616	3.616	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.5040	0.000	1	109.5040	0.000	1	110.7083	2.297	3	109.5616	3.616	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-2:C-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.8415	0.097	2	107.8415	0.009	2	107.8415	0.009	2	109.5616	3.616	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.7340	0.000	1	108.7340	0.000	1	108.7340	0.000	1	108.7340	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:2:2:	3:3:4:	C[6a]-3:C-4:C-2:C-2:	C[6a]-3:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	112.7710	0.000	1	112.7710	0.000	1	113.4823	0.395	3	113.4823	0.395	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:2:2:	3:3:4:	C[6a]-3:C-4:C-2:C-2:	C[6a]-3:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.9640	0.000	1	113.9640	0.000	1	113.4823	0.395	3	113.4823	0.395	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:2:2:	3:3:4:	C[6a]-3:C-4:C-2:C-2:	C[6a]-3:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C[6a](C[6a]C[6a]O)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C[6a](C[6a]C[6a]O)2(CC3){1|C<3>,2|H<1>}	113.7120	0.000	1	113.7120	0.000	1	113.4823	0.395	3	113.4823	0.395	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-2:O-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(OC)2	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCOO)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)2	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCOO){1|C<3>,2|H<1>}	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	109.7580	0.000	1	109.7580	0.000	1	109.7580	0.000	1	109.9090	0.046	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:O-2:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CF3)(OH)2	C(CC[6a]OO)(F)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCOO)	C(C[6a]C[6a]N[6a])(CF3)(OH)2	C(CC[6a]OO)(F)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCOO){1|C<3>,1|C<4>,1|H<1>}	110.0600	0.000	1	110.0600	0.000	1	110.0600	0.000	1	109.9090	0.046	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	110.7050	0.454	2	110.7050	0.206	2	110.5203	0.205	3	110.6959	0.956	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO)	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO){1|Cl<1>,1|C<3>,1|H<1>}	110.1510	0.000	1	110.1510	0.000	1	110.5203	0.205	3	110.6959	0.956	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CC)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)(CC)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	110.2850	0.000	1	110.2850	0.000	1	109.9310	0.204	3	110.6959	0.956	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CC)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)(CC)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.7540	0.468	2	109.7540	0.219	2	109.9310	0.204	3	110.6959	0.956	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:O-2:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(OC)2	C(CC[6a]OO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCOO)	C(C[6a]C[6a]2)(CBrHH)(OC)2	C(CC[6a]OO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCOO){1|C<3>,2|H<1>}	112.2610	0.000	1	112.2610	0.000	1	112.2610	0.000	1	110.6959	0.956	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-2:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(OH)(OO)	C(CC[6a]OO)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCOO)	C(C[6a]C[6a]2)(CH3)(OH)(OO)	C(CC[6a]OO)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCOO){1|C<4>,2|C<3>,2|H<1>}	111.9520	0.000	1	111.9520	0.000	1	111.9520	0.000	1	110.6959	0.956	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-2:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OC)2	C(CC[6a]OO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCOO)	C(C[6a]C[6a]2)(CHHN)(OC)2	C(CC[6a]OO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCOO){1|C<3>,2|H<1>}	114.0120	0.000	1	114.0120	0.000	1	114.0120	0.000	1	114.0120	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-2:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	110.3740	0.000	1	110.3740	0.000	1	110.3740	0.000	1	110.3740	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(CC[6a]CO)(CCHH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(CC[6a]CO)(CCHH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.4305	0.954	2	108.4305	0.910	2	108.6748	0.510	4	108.6748	0.510	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3550	0.000	1	109.3550	0.000	1	108.6748	0.510	4	108.6748	0.510	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-2:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.4830	0.000	1	108.4830	0.000	1	108.6748	0.510	4	108.6748	0.510	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-2:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(OSi)2	C(CC[6a]OO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCOO)	C(C[6a]C[6a]2)(CCCH)(OSi)2	C(CC[6a]OO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCOO){1|C<3>,2|H<1>}	113.3430	0.470	2	113.3430	0.220	2	113.3430	0.220	2	113.3430	0.220	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	111.8040	0.000	1	111.8040	0.000	1	113.2745	4.325	2	112.8570	2.685	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	114.7450	0.000	1	114.7450	0.000	1	113.2745	4.325	2	112.8570	2.685	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.8570	2.685	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:2:3:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	111.8720	0.000	1	111.8720	0.000	1	111.8720	0.000	1	111.8720	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	114.6720	0.580	2	114.6720	0.336	2	115.1897	0.972	3	112.5574	11.039	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	116.2250	0.000	1	116.2250	0.000	1	115.1897	0.972	3	112.5574	11.039	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]N[5]H)(NHP)(H)	C(C[6]C[6]2)(N[5]C[5]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6]N[5]H)(NHP)(H)	C(C[6]C[6]2)(N[5]C[5]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7690	0.000	1	111.7690	0.000	1	111.7690	0.000	1	112.5574	11.039	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.3480	0.000	1	114.3480	0.000	1	114.3480	0.000	1	112.5574	11.039	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]2H)(OZn2)(H)	C(N[5]C[5]N[5])2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[5]2H)(OZn2)(H)	C(N[5]C[5]N[5])2(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.1080	0.286	2	108.1080	0.082	2	108.1080	0.082	2	112.5574	11.039	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	C(C[6a]C[6a]2)2(CC[6a]HS)(OH)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]2O)(SC[6a]O)(H)	C(C[6a]C[6a]2)2(CC[6a]HS)(OH)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	117.0230	0.000	1	117.0230	0.000	1	117.0230	0.000	1	115.6265	3.900	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2S)(SC[6a]Pt)(H)	C(C[6a]C[6a]2)2(CC[6a]HS)(SPt)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]2S)(SC[6a]Pt)(H)	C(C[6a]C[6a]2)2(CC[6a]HS)(SPt)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.2300	0.000	1	114.2300	0.000	1	114.2300	0.000	1	115.6265	3.900	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	112.9860	0.000	1	112.9860	0.000	1	111.1405	6.812	2	111.1405	6.812	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(CCHN){1|C<4>,1|H<1>,1|N<2>}	109.2950	0.000	1	109.2950	0.000	1	111.1405	6.812	2	111.1405	6.812	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	112.8255	0.284	2	112.8255	0.080	2	112.8255	0.080	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	B[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	112.7060	0.376	2	112.7060	0.142	2	113.2806	0.673	5	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	B[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1515	0.155	2	114.1515	0.024	2	113.2806	0.673	5	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	B[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6880	0.000	1	112.6880	0.000	1	113.2806	0.673	5	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	111.6920	0.000	1	111.6920	0.000	1	111.6920	0.000	1	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2090	0.148	2	112.2090	0.022	2	112.2090	0.022	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4410	0.000	1	112.4410	0.000	1	112.4410	0.000	1	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[5,6]C[6])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[5,6]C[6])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6190	1.768	2	111.6190	3.125	2	111.6190	3.125	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	110.8210	0.000	1	110.8210	0.000	1	112.9263	6.201	9	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	118.0830	0.000	1	118.0830	0.000	1	112.9263	6.201	9	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8230	0.000	1	110.8230	0.000	1	112.9263	6.201	9	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	113.1830	0.000	1	113.9110	0.836	3	112.9263	6.201	9	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	114.2750	0.936	2	113.9110	0.836	3	112.9263	6.201	9	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6257	1.501	3	111.6257	2.254	3	112.9263	6.201	9	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.5800	0.000	1	109.5800	0.000	1	110.4390	1.476	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2980	0.000	1	111.2980	0.000	1	110.4390	1.476	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(N[5a]N[5a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C(N[5a]N[5a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7860	0.000	1	112.7860	0.000	1	112.7860	0.000	1	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	C(C[5]C[5]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	C(C[5]C[5]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.2370	0.000	1	111.2370	0.000	1	111.2370	0.000	1	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	C(C[6]C[6]O[6])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	C(C[6]C[6]O[6])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|N<3>}	108.4500	0.000	1	108.0715	0.287	2	108.0715	0.287	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	C(C[6]C[6]O[6])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	C(C[6]C[6]O[6])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.6930	0.000	1	108.0715	0.287	2	108.0715	0.287	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6980	2.881	2	110.6980	8.299	2	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]2)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]2)2(CCHN){2|H<1>,5|C<3>}	113.5710	0.000	1	113.5710	0.000	1	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	110.4620	0.000	1	110.4620	0.000	1	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.5303	1.350	3	109.5303	1.823	3	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.4640	0.000	1	116.4640	0.000	1	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]Fe)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]Fe)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.7320	0.000	1	112.7320	0.000	1	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.5570	0.000	1	110.5570	0.000	1	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NPdC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NPdC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	113.8890	0.000	1	113.8890	0.000	1	111.6056	6.287	11	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.0310	0.000	1	111.0310	0.000	1	111.0310	0.000	1	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(ORu2)(H)	C(C[6]C[6]N[6])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6]HH)(ORu2)(H)	C(C[6]C[6]N[6])(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	111.2695	0.279	2	111.2695	0.078	2	111.2695	0.078	2	111.9632	4.361	42	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:2:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	111.7705	0.344	2	111.7705	0.119	2	111.7705	0.119	2	111.7705	0.119	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C(C[5]C[5]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.2100	0.000	1	112.2100	0.000	1	112.2100	0.000	1	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8730	0.277	2	112.8730	0.077	2	112.8730	0.077	2	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.7440	0.000	1	109.7440	0.000	1	109.7440	0.000	1	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4560	0.000	1	112.4560	0.000	1	112.2637	4.074	3	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.1560	0.000	1	110.1560	0.000	1	112.2637	4.074	3	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1790	0.000	1	114.1790	0.000	1	112.2637	4.074	3	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	108.8740	0.000	1	108.8740	0.000	1	112.0235	1.909	8	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2875	0.400	2	112.2875	0.160	2	112.0235	1.909	8	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8280	0.000	2	111.8280	0.000	2	112.0235	1.909	8	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8790	0.000	1	112.8790	0.000	1	112.0235	1.909	8	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|C<4>}	113.1640	0.000	1	113.1640	0.000	1	112.0235	1.909	8	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0400	0.000	1	113.0400	0.000	1	112.0235	1.909	8	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Br<1>,1|C<3>,1|H<1>}	110.1410	0.000	1	111.5955	4.231	2	112.4697	4.657	7	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	113.0500	0.000	1	111.5955	4.231	2	112.4697	4.657	7	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.1480	0.000	1	116.1480	0.000	1	112.4697	4.657	7	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.0320	0.000	1	110.0320	0.000	1	112.4697	4.657	7	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.2890	0.296	2	113.2890	0.087	2	112.4697	4.657	7	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3390	0.000	1	111.3390	0.000	1	112.4697	4.657	7	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.8900	0.000	1	114.8900	0.000	1	112.4107	3.169	9	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7915	0.144	2	112.7915	0.021	2	112.4107	3.169	9	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2470	0.247	2	112.2470	0.061	2	112.4107	3.169	9	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OFe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OFe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN){1|C<3>,2|H<1>}	108.4890	0.000	1	108.4890	0.000	1	112.4107	3.169	9	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0455	0.333	2	112.0455	0.111	2	112.4107	3.169	9	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.1490	0.000	1	114.1490	0.000	1	112.4107	3.169	9	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.2120	0.000	1	111.2120	0.000	1	111.2120	0.000	1	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OFe)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OFe)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	119.5360	0.000	1	119.5360	0.000	1	117.5815	7.640	2	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:S-3:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]HO)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	115.6270	0.000	1	115.6270	0.000	1	117.5815	7.640	2	112.5305	4.418	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4480	0.000	1	113.4480	0.000	1	113.4480	0.000	1	113.4480	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.6310	0.000	1	115.6310	0.000	1	115.4735	0.050	2	114.1520	5.264	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.3160	0.000	1	115.3160	0.000	1	115.4735	0.050	2	114.1520	5.264	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:2:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5090	0.000	1	111.5090	0.000	1	111.5090	0.000	1	114.1520	5.264	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:2:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NC[6a]Ni)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NC[6a]Ni)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NC[6a]Ni)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NC[6a]Ni)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	111.8565	0.540	2	111.8565	0.291	2	111.8565	0.291	2	111.8565	0.291	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[5]-3:C-4:C[6a]-3:H-1:	C[5]-3:C-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5])(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.6607	1.933	4	110.6607	3.737	4	110.6607	3.737	4	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[5a]-3:C-4:C[6a]-3:H-1:	C[5a]-3:C-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	113.0290	0.000	1	113.0290	0.000	1	113.0290	0.000	1	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1885	2.201	2	113.1885	4.845	2	113.1885	4.845	2	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3675	2.683	2	111.3675	7.201	2	111.3675	7.201	2	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	114.6600	0.921	2	114.6600	0.848	2	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,1|O<2>,3|C<3>}	112.4530	0.000	1	112.4530	0.000	1	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.9250	0.212	2	115.9250	0.045	2	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0020	0.000	1	113.0020	0.000	1	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8320	0.000	1	112.8320	0.000	1	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5433	1.293	3	112.5433	1.671	3	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5410	0.000	1	111.5410	0.000	1	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.3035	1.659	6	112.3035	2.752	6	113.0852	2.906	17	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4290	1.909	2	113.4290	3.645	2	112.6107	2.633	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5733	1.751	4	111.5733	3.065	4	112.6107	2.633	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9270	0.000	1	111.9270	0.000	1	112.6107	2.633	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.5150	0.000	1	113.5150	0.000	1	112.6107	2.633	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	114.5620	0.000	1	114.5620	0.000	1	112.6107	2.633	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9520	0.000	1	112.9520	0.000	1	112.6107	2.633	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|F<1>,1|H<1>}	110.6940	0.000	1	110.5030	0.027	3	110.5030	0.027	3	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4075	0.004	2	110.5030	0.027	3	110.5030	0.027	3	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:F-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCFN)	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCFN){1|C<3>,2|H<1>}	112.9820	1.491	2	112.9820	2.222	2	112.9820	2.222	2	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3880	0.000	1	111.3880	0.000	1	112.2999	2.752	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.1680	0.000	1	110.1680	0.000	1	112.2999	2.752	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4860	0.160	2	111.4860	0.026	2	112.2999	2.752	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6122	1.441	4	113.6122	2.078	4	112.2999	2.752	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5520	0.000	1	113.5520	0.000	1	112.2999	2.752	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.4700	0.000	1	110.4700	0.000	1	112.2999	2.752	10	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7165	2.138	2	112.7165	4.569	2	112.7165	4.569	2	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0960	0.252	2	112.0960	0.063	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	113.4857	2.325	4	111.6816	4.520	18	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	111.1661	1.837	14	111.6816	4.520	18	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8018	1.010	13	111.8018	1.021	13	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.5897	0.611	3	109.5897	0.373	3	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.6830	0.000	1	111.6830	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3460	0.000	1	111.3460	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN){1|C<3>,2|H<1>}	109.9505	0.305	2	109.9505	0.093	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN){1|C<3>,2|H<1>}	111.5680	0.919	2	111.5680	0.845	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.9590	0.000	1	107.9590	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.4270	0.000	1	107.4270	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5940	1.018	3	111.5940	1.036	3	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.2040	0.000	1	113.2040	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCoC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCoC)(H)	C[6a](C[6a]C[6a]C)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCoC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCoC)(H)	C[6a](C[6a]C[6a]C)2(CCHN){1|C<3>,2|H<1>}	118.1600	5.132	4	118.1600	26.341	4	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCuC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCuC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCuC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCuC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.2680	3.006	4	110.2680	9.034	4	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]Fe)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	117.0040	0.000	1	117.0040	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]C)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]C)2(CCHN){1|C<3>,2|H<1>}	111.6352	1.129	6	111.6352	1.276	6	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.3267	1.897	14	114.3267	3.600	14	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.4845	1.541	2	110.4845	2.374	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3020	0.000	1	111.3020	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.3080	0.000	1	112.3080	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.5780	0.000	1	112.5780	0.000	1	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.2555	0.612	2	111.2555	0.374	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C[6a](C[6a]C[6a]C)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C[6a](C[6a]C[6a]C)2(CCHN){1|C<3>,2|H<1>}	111.8565	1.291	4	111.8565	1.668	4	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NMnC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.9180	1.596	4	110.9180	2.547	4	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NNiC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5914	2.089	13	113.5914	4.363	13	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NOsC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.2415	0.728	2	111.2415	0.529	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NOsH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.8520	0.052	2	114.8520	0.003	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NOsS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NOsH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.8990	0.136	2	108.8990	0.018	2	112.2940	6.596	111	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C[6a]-3:C-4:O-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OSnC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OSnH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OSnC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OSnH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.7100	0.000	1	110.7100	0.000	1	111.1420	0.373	2	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C[6a]-3:C-4:O-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(OSnH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OSnC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(OSnH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(OSnC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	111.5740	0.000	1	111.5740	0.000	1	111.1420	0.373	2	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:P-3:H-1:	C[6a]-3:C-4:P-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HP)(PC[6]2)(H)	C(C[6a]C[6a]2)(CC[6a]HP)(PC[6]2)(H)	C[6a](C[6a]C[6a]C)2(CCHP)	C(C[6a]C[6a]2)(CC[6a]HP)(PC[6]2)(H)	C(C[6a]C[6a]2)(CC[6a]HP)(PC[6]2)(H)	C[6a](C[6a]C[6a]C)2(CCHP){1|C<3>,2|H<1>}	112.2260	0.000	1	112.2260	0.000	1	112.2260	0.000	1	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:1:	3:3:4:	N[5a]-3:C-4:C[6a]-3:H-1:	N[5a]-3:C-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	110.3945	1.498	2	110.3945	2.245	2	110.3945	2.245	2	112.3028	5.358	169	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3505	1.701	2	111.3505	2.892	2	111.3713	1.447	3	112.5347	3.172	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4130	0.000	1	111.4130	0.000	1	111.3713	1.447	3	112.5347	3.172	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	115.7180	0.000	1	115.7180	0.000	1	113.4073	3.011	4	112.5347	3.172	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2215	0.937	2	112.2215	0.878	2	113.4073	3.011	4	112.5347	3.172	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4680	0.000	1	113.4680	0.000	1	113.4073	3.011	4	112.5347	3.172	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1800	0.000	1	111.1800	0.000	1	111.1800	0.000	1	112.1876	2.590	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.2360	0.000	1	112.2360	0.000	1	111.5110	1.051	2	112.1876	2.590	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7860	0.000	1	110.7860	0.000	1	111.5110	1.051	2	112.1876	2.590	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8530	0.000	1	111.8530	0.000	1	113.3680	4.590	2	112.1876	2.590	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.8830	0.000	1	114.8830	0.000	1	113.3680	4.590	2	112.1876	2.590	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:3:4:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	N[6]-3:C-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.8880	0.000	1	114.8880	0.000	1	114.8880	0.000	1	114.8880	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(C[6]C[5a,6]2)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C(C[6]C[5a,6]2)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	109.8890	0.000	1	109.8890	0.000	1	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5045	0.510	2	113.5045	0.260	2	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.3100	0.000	1	112.3100	0.000	1	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.8185	0.418	2	112.8185	0.175	2	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0890	0.000	1	113.0890	0.000	1	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.8600	0.000	1	113.8600	0.000	1	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1670	0.000	1	112.1670	0.000	1	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1453	1.087	3	113.1453	1.181	3	112.7831	1.315	12	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:F-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCFN)	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCFN){1|C<3>,2|H<1>}	117.6070	0.000	1	117.6070	0.000	1	117.6070	0.000	1	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.9590	0.000	1	110.9590	0.000	1	110.7085	0.126	2	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.4580	0.000	1	110.4580	0.000	1	110.7085	0.126	2	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.7120	0.000	1	109.7120	0.000	1	111.7905	1.176	8	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9000	0.000	1	111.9000	0.000	1	111.7905	1.176	8	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1430	0.000	1	112.1430	0.000	1	111.7905	1.176	8	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.6920	0.000	1	112.6920	0.000	1	111.7905	1.176	8	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.9740	0.000	1	110.9740	0.000	1	111.7905	1.176	8	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1330	0.000	1	112.1330	0.000	1	111.7905	1.176	8	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.3850	1.213	2	112.3850	1.472	2	111.7905	1.176	8	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCHH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCHH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.4090	0.000	1	112.4090	0.000	1	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NPdCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NPdCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.2530	3.282	2	115.2530	10.774	2	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5]Pd)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NPdHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5]Pd)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NPdHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7810	1.190	3	112.7810	1.416	3	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6073	1.267	4	113.6073	1.605	4	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.8132	1.632	4	108.8132	2.662	4	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.0095	1.066	6	110.0095	1.137	6	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	108.3575	1.346	2	108.3575	1.811	2	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRhS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRhCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRhS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRhCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.8330	0.000	1	109.8330	0.000	1	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.7985	0.794	2	108.7985	0.631	2	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.7190	1.236	2	109.7190	1.528	2	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.3720	0.665	2	107.3720	0.442	2	110.6663	6.707	29	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(NC[6a]FeH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C(C[6a]C[6a]2)(NC[6a]FeH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1710	1.430	2	112.1710	2.044	2	112.1710	2.044	2	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	C(N[5]C[5]2)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	C(N[5]C[5]2)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7520	0.000	1	112.7520	0.000	1	112.7520	0.000	1	111.5157	5.256	57	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2740	0.000	1	114.2740	0.000	1	114.2740	0.000	1	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0340	0.000	1	113.0340	0.000	1	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1470	0.000	1	114.1470	0.000	1	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.8960	0.000	1	114.8960	0.000	1	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1210	0.000	1	112.1210	0.000	1	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.7180	0.000	1	113.7180	0.000	1	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.9547	2.259	3	113.9547	5.102	3	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6465	0.169	2	112.6465	0.029	2	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.8730	0.000	1	113.8730	0.000	1	113.5405	1.696	11	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	113.5581	1.479	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.5030	0.000	1	116.5030	0.000	1	115.1620	1.509	3	115.1620	1.509	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.4915	0.566	2	114.4915	0.321	2	115.1620	1.509	3	115.1620	1.509	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.9810	0.000	1	111.9810	0.000	1	111.9810	0.000	1	112.3585	0.285	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:P-3:H-1:	C[5]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CC)(PC[6a]C)(H)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(CC[5]CC)(PC[6a]C)(H)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.7360	0.000	1	112.7360	0.000	1	112.7360	0.000	1	112.3585	0.285	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(CCCH)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(CCCH){5|C<3>}	110.4880	1.212	2	110.4880	1.469	2	110.4880	1.469	2	110.7378	0.640	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCCH)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCCH){1|C<3>,1|O<1>,1|O<2>}	111.2840	0.137	2	111.2840	0.019	2	111.2840	0.019	2	110.7378	0.640	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	110.1450	0.000	1	110.1450	0.000	1	110.1450	0.000	1	110.7378	0.640	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:F-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(F)	C(CC[6a]CF)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCF)	C(C[6a]C[6a]2)(CH3)(COO)(F)	C(CC[6a]CF)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCF){1|C<3>,2|H<1>}	114.2480	0.000	1	114.2480	0.000	1	114.2480	0.000	1	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(COO)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CF3)(COO)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	110.4620	0.000	1	110.4620	0.000	1	110.4620	0.000	1	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	110.1250	0.000	1	110.1250	0.000	1	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1860	0.000	1	114.1860	0.000	1	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	110.5185	0.213	4	110.5185	0.045	4	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7120	0.000	1	111.7120	0.000	1	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5570	0.000	1	112.5570	0.000	1	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	110.0123	1.306	6	111.0162	3.709	9	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|C<4>}	113.0240	1.226	3	111.0162	3.709	9	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|C<4>}	113.5305	1.381	2	113.5305	1.907	2	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	112.7810	0.546	3	112.7507	0.202	4	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	112.6600	0.000	1	112.7507	0.202	4	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	111.3510	0.000	1	111.3510	0.000	1	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	113.0008	2.054	10	113.0008	4.217	10	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	115.1210	0.000	1	115.1210	0.000	1	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	113.4520	0.000	1	113.5270	0.011	2	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	113.6020	0.000	1	113.5270	0.011	2	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	115.2053	1.194	9	113.2544	3.811	35	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	114.2490	0.000	1	113.2544	3.811	35	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5760	1.738	23	113.2544	3.811	35	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	111.7800	1.253	2	113.2544	3.811	35	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	113.7457	2.059	3	113.7457	4.238	3	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCCH){3|C<3>}	114.2790	0.000	1	114.2790	0.000	1	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.7620	1.501	49	112.7620	2.252	49	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	114.2473	1.273	7	113.1676	2.187	58	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|F<1>,1|H<1>}	114.8380	0.000	1	113.1676	2.187	58	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	115.3540	0.000	1	113.1676	2.187	58	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0988	1.384	37	113.1676	2.187	58	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	112.4283	1.462	12	113.1676	2.187	58	112.8955	2.908	183	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:Br-1:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	C(CC[6a]HN)(Br)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	C(CC[6a]HN)(Br)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5320	0.000	1	113.5320	0.000	1	113.5320	0.000	1	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	C(CC[6a]HN)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	C(CC[6a]HN)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.7063	0.530	3	109.7063	0.280	3	109.7063	0.280	3	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	C(CC[6a]HN)(Cl)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	C(CC[6a]HN)(Cl)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.0940	0.000	1	115.0940	0.000	1	115.0940	0.000	1	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	C(CC[6a]HN)(Cl)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	C(CC[6a]HN)(Cl)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.3020	0.000	1	108.3020	0.000	1	109.2695	1.872	2	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(NPdC)(H)	C(CC[6a]HN)(Cl)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CClHH)(NPdC)(H)	C(CC[6a]HN)(Cl)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.2370	0.000	1	110.2370	0.000	1	109.2695	1.872	2	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(NCH)(H)	C(CC[6a]HN)(F)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	C(CC[6a]HN)(F)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0205	0.056	2	112.0205	0.003	2	112.0205	0.003	2	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	C(CC[6a]HN)(F)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	C(CC[6a]HN)(F)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.2430	0.000	1	115.2430	0.000	1	115.2430	0.000	1	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:F-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	C(CC[6a]HN)(F)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	C(CC[6a]HN)(F)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.0030	0.000	1	109.0030	0.000	1	109.0030	0.000	1	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	114.8147	1.762	21	114.8147	3.104	21	113.9611	4.077	52	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	113.3770	2.018	29	113.3770	4.074	29	113.9611	4.077	52	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NHH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NHH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	111.7250	0.000	1	111.7250	0.000	1	113.9611	4.077	52	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NHP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NHP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	115.2090	0.000	1	115.2090	0.000	1	113.9611	4.077	52	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	109.1770	0.000	1	109.1770	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,1|C<4>,1|H<1>}	110.6820	0.000	1	110.6820	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5351	2.181	84	113.5351	4.756	84	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHN){1|C<3>,1|H<1>,3|C<4>}	114.2760	0.000	1	114.2760	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	116.8550	0.000	1	116.8550	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	110.8390	0.000	1	110.8390	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	113.0871	1.470	14	113.0871	2.160	14	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]F)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]F)2(CCHN){1|C<3>,2|F<1>}	111.5965	2.093	4	111.5965	4.382	4	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN){1|C<3>,2|H<1>}	112.0850	0.000	1	112.0850	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	112.1650	1.339	3	111.4974	1.840	5	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	110.9620	0.000	1	111.4974	1.840	5	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){2|Cl<1>,1|C<3>}	110.0300	0.000	1	111.4974	1.840	5	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|C<4>}	111.4870	0.000	1	112.4806	2.628	234	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4849	1.623	233	112.4806	2.628	234	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)2(CCHN){1|C<3>,2|H<1>}	111.9200	0.948	8	111.9200	0.898	8	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.1250	0.000	1	113.1250	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	113.3270	0.359	2	113.3270	0.129	2	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7367	0.716	24	113.7367	0.512	24	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.6070	0.000	1	114.6070	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCY)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NCY)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.5349	3.257	14	109.5349	10.607	14	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NHH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NHH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|C<4>}	109.8230	0.000	1	109.8230	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NHH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NHH)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.1277	1.430	3	113.1277	2.044	3	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4301	1.211	32	111.4301	1.468	32	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCHN)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCHN){2|H<1>,3|C<3>}	114.6590	0.000	1	114.6590	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN){1|C<3>,2|H<1>}	115.1850	0.570	2	115.1850	0.325	2	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	110.8020	0.000	1	110.8020	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8160	1.124	5	111.8160	1.264	5	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NPP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9976	1.260	5	111.9976	1.589	5	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NSS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NSS)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.2580	0.000	1	116.2580	0.000	1	112.5836	3.727	448	112.7480	3.719	696	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7760	0.000	1	112.7760	0.000	1	113.0698	1.252	5	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1432	1.278	4	113.1432	1.633	4	113.0698	1.252	5	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5660	0.000	1	111.5660	0.000	1	111.5660	0.000	1	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C(CC[6a]CH)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.9280	0.000	1	113.9280	0.000	1	113.9280	0.000	1	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	C(CC[6a]HN)(NP)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	C(CC[6a]HN)(NP)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.9040	0.000	1	112.9040	0.000	1	112.9040	0.000	1	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OB)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OB)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1680	0.000	1	112.1680	0.000	1	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7050	0.000	2	112.7050	0.000	2	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.7370	0.860	4	114.9646	0.814	5	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|O<2>}	115.8750	0.000	1	114.9646	0.814	5	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[6a]HN)(OC[3])(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[6a]HN)(OC[3])(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.8350	0.000	1	109.8350	0.000	1	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5356	1.868	19	111.5356	3.491	19	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.9895	1.446	2	114.9895	2.091	2	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.6053	0.364	3	115.6053	0.133	3	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NFeC)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NFeC)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.4903	1.282	3	107.4903	1.645	3	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.7540	0.000	1	108.7540	0.000	1	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NPdC)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NPdC)(H)	C(CC[6a]HN)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4160	0.000	1	113.4160	0.000	1	112.1802	6.883	38	112.3173	5.927	46	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-2:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(CC[6a])(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(CC[6a])(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.1980	0.000	1	109.1980	0.000	1	109.1980	0.000	1	109.1980	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:S-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	C(CC[6a]HN)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	C(CC[6a]HN)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.1680	0.000	1	110.1680	0.000	1	110.1680	0.000	1	110.1680	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-2:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	108.6520	0.000	1	108.6520	0.000	1	108.6520	0.000	1	111.6593	6.965	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5])(CF3)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.7370	0.000	1	112.7370	0.000	1	112.7370	0.000	1	111.6593	6.965	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	111.6593	6.965	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	C(CC[6a]HN)(CCS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	C(CC[6a]HN)(CCS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	110.4810	0.000	1	110.4810	0.000	1	110.4810	0.000	1	111.0500	0.648	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	C(CC[6a]HN)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	C(CC[6a]HN)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	111.0500	0.648	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1635	0.453	2	112.1635	0.205	2	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.2810	0.000	1	109.2810	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6930	0.000	1	112.6930	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.5090	0.000	1	110.5090	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4080	0.000	1	112.4080	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5200	0.133	2	112.5200	0.018	2	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1250	0.000	1	111.1250	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	111.7870	0.000	1	111.7870	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1190	0.000	1	112.1190	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.3335	1.151	4	110.3335	1.325	4	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9770	0.618	2	111.9770	0.382	2	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.3460	0.000	1	113.3460	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.5220	0.000	1	114.5220	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]O)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]O)2(CCCH){1|C<3>,2|H<1>}	113.2250	0.000	1	113.2250	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>,2|N<2>}	110.8370	0.000	1	110.8370	0.000	1	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5456	0.929	15	111.5456	0.864	15	111.6581	1.411	36	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CC[6a]CH)(COO)(H)(I)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C(CC[6a]CH)(COO)(H)(I)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.0080	0.000	1	108.0080	0.000	1	108.0080	0.000	1	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCCH){2|H<1>,3|C<3>}	113.2190	0.000	1	113.2190	0.000	1	113.2190	0.000	1	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6830	0.000	1	110.6830	0.000	1	111.7225	4.002	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4875	1.696	2	113.4875	2.878	2	111.7225	4.002	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3460	0.000	1	111.3460	0.000	1	111.7225	4.002	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5950	0.000	1	112.5950	0.000	1	111.7225	4.002	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.7360	0.000	1	108.7360	0.000	1	111.7225	4.002	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CCH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CCH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.3690	0.000	1	112.3690	0.000	1	110.0942	9.543	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	107.4615	0.795	2	107.4615	0.633	2	110.0942	9.543	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	107.5360	0.000	1	107.5360	0.000	1	110.0942	9.543	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1210	0.000	1	111.1210	0.000	1	110.0942	9.543	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|N<3>}	114.6160	0.000	1	114.6160	0.000	1	110.0942	9.543	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	C(CC[6a]HN)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	C(CC[6a]HN)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5850	0.000	1	111.5850	0.000	1	111.3943	5.017	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CC[6a]HN)(CCO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CC[6a]HN)(CCO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.9327	2.074	3	110.9327	4.300	3	111.3943	5.017	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CC[6a]HN)(COO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	C(CC[6a]HN)(COO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9915	3.886	2	111.9915	15.098	2	111.3943	5.017	6	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.5460	0.000	1	112.5460	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0715	0.510	2	113.0715	0.260	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){1|H<1>,4|C<3>}	115.3490	0.000	1	115.3490	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.8310	0.000	1	110.2650	4.113	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|N<2>,2|H<1>}	111.6990	0.000	1	110.2650	4.113	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.8160	0.933	2	110.8160	0.871	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CC[5]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CC[5]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.4560	0.000	1	109.4560	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.8026	1.517	8	109.8026	2.300	8	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.6725	0.944	2	108.6725	0.891	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8367	0.128	3	111.8367	0.016	3	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.3200	0.180	2	115.3200	0.032	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	C(CC[6a]HN)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	C(CC[6a]HN)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.3635	0.361	2	115.3635	0.131	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CC[6a]HN)(CC[4]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CC[6a]HN)(CC[4]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7390	0.000	1	113.7390	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN){1|C<3>,2|H<1>}	106.3990	0.000	1	106.3990	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCuC)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.6710	0.000	1	114.6710	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0810	0.000	1	112.0810	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCF)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCF)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7440	0.000	1	112.7440	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|Br<1>,1|C<3>,1|H<1>}	110.6040	0.000	1	110.6040	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|O<2>}	114.1100	0.000	1	114.1100	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6415	2.170	2	110.6415	4.709	2	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.0260	0.000	1	111.0260	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.3950	0.000	1	110.3950	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.0297	2.735	3	115.0297	7.479	3	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	110.5260	0.000	1	110.5260	0.000	1	111.7309	6.479	41	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	C(CC[6a]HN)(NOO)(Br)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	C(CC[6a]HN)(NOO)(Br)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.6485	0.422	4	112.6485	0.178	4	112.6485	0.178	4	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	C(CC[6a]HN)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	C(CC[6a]HN)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.2880	0.000	1	109.2880	0.000	1	109.6276	1.826	5	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	C(CC[6a]HN)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	C(CC[6a]HN)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	109.7640	0.000	1	109.7640	0.000	1	109.6276	1.826	5	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	C(CC[6a]HN)(NC[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	C(CC[6a]HN)(NC[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.0810	0.000	1	111.0810	0.000	1	109.6276	1.826	5	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	C(CC[6a]HN)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	C(CC[6a]HN)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.5400	0.000	1	107.5400	0.000	1	109.6276	1.826	5	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	C(CC[6a]HN)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	C(CC[6a]HN)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.4650	0.000	1	110.4650	0.000	1	109.6276	1.826	5	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCoC)(H)	C(CC[6a]HN)(OCo2)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCoC)(H)	C(CC[6a]HN)(OCo2)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4357	1.300	21	112.4357	1.690	21	112.1544	1.974	53	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:O-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NFeC)(H)	C(CC[6a]HN)(OFe2)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NFeC)(H)	C(CC[6a]HN)(OFe2)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9698	1.460	32	111.9698	2.132	32	112.1544	1.974	53	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:P-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	C(CC[6a]HN)(PC[6a]2)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	C(CC[6a]HN)(PC[6a]2)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	110.3710	0.000	1	110.3710	0.000	1	110.3710	0.000	1	111.7247	3.623	162	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.4540	0.000	1	109.4540	0.000	1	112.0167	5.055	3	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.9380	0.000	1	113.2980	0.259	2	112.0167	5.055	3	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6580	0.000	1	113.2980	0.259	2	112.0167	5.055	3	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(COO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.4020	0.885	5	110.4020	0.783	5	110.4020	0.783	5	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CC[6a]HN)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CC[6a]HN)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4380	0.000	1	112.4380	0.000	1	111.0617	3.824	11	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CC[6a]HN)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	C(CC[6a]HN)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.8786	2.263	8	110.8786	5.122	8	111.0617	3.824	11	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4390	0.000	1	111.4390	0.000	1	111.0617	3.824	11	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7730	0.000	1	110.7730	0.000	1	111.0617	3.824	11	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	C(CC[6a]HN)(NC[6a]S)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	C(CC[6a]HN)(NC[6a]S)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.2440	0.000	1	111.2440	0.000	1	111.2440	0.000	1	111.0492	2.970	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:2:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	C(CC[6a]HN)(COO)(CN)(OC)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	C(CC[6a]HN)(COO)(CN)(OC)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2520	0.000	1	112.2520	0.000	1	112.2520	0.000	1	112.2520	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	112.2000	0.000	1	111.5360	0.449	3	111.5360	0.449	3	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C(CC[6a]CH)(COO)2(F)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2040	0.486	2	111.5360	0.449	3	111.5360	0.449	3	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8680	0.000	1	111.8680	0.000	1	112.0210	2.341	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.1770	0.000	1	110.1770	0.000	1	112.0210	2.341	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.4210	0.000	1	114.4210	0.000	1	112.0210	2.341	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8195	0.312	2	111.8195	0.097	2	112.0210	2.341	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.3360	0.000	1	112.3360	0.000	1	112.6931	0.884	7	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.0180	0.000	1	113.0180	0.000	1	112.6931	0.884	7	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6570	0.868	2	113.6570	0.754	2	112.6931	0.884	7	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2410	0.000	1	111.2410	0.000	1	112.6931	0.884	7	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.1170	0.000	1	112.1170	0.000	1	112.6931	0.884	7	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(COO)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.8260	0.000	1	112.8260	0.000	1	112.6931	0.884	7	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0680	0.000	1	112.0680	0.000	1	111.3372	0.322	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7840	0.167	2	110.7840	0.028	2	111.3372	0.322	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3750	0.000	1	111.3750	0.000	1	111.3372	0.322	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.6750	0.000	1	111.6750	0.000	1	111.3372	0.322	5	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.5805	0.457	2	110.5805	0.209	2	110.5222	0.256	4	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(COO)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(COO)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.9860	0.000	1	110.9860	0.000	1	110.5222	0.256	4	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.9420	0.000	1	109.9420	0.000	1	110.5222	0.256	4	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1	111.8520	1.494	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9130	0.000	1	111.9130	0.000	1	111.9130	0.000	1	111.9130	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:3:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CCC)(COO)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CCC)(COO)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.8080	0.000	1	113.8080	0.000	1	113.8080	0.000	1	113.8080	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.7870	0.000	1	113.7870	0.000	1	113.4380	0.244	2	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0890	0.000	1	113.0890	0.000	1	113.4380	0.244	2	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	111.9780	0.000	1	111.9780	0.000	1	110.5610	4.016	2	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:N-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(NN[5]C)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(NN[5]C)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.1440	0.000	1	109.1440	0.000	1	110.5610	4.016	2	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CF3)(F)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.0320	0.000	1	110.0320	0.000	1	110.0320	0.000	1	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6290	2.106	3	113.6290	4.436	3	111.2753	4.220	18	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9553	0.264	3	111.9553	0.070	3	111.2753	4.220	18	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.5863	1.842	3	108.5863	3.392	3	111.2753	4.220	18	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6356	1.451	5	110.6356	2.106	5	111.2753	4.220	18	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.1690	0.000	1	113.1690	0.000	1	111.2753	4.220	18	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	111.1640	0.000	1	111.1640	0.000	1	111.2753	4.220	18	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4665	1.453	2	111.4665	2.112	2	111.2753	4.220	18	111.3472	3.991	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:F-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C(CC[6a]CF)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C(CC[6a]CF)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	115.2770	0.000	1	115.2770	0.000	1	115.2770	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CC[6a]CH)(CHHO)(Br)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C(CC[6a]CH)(CHHO)(Br)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	111.9060	0.578	2	111.9060	0.335	2	111.9060	0.335	2	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	107.6030	0.000	1	107.6030	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]O)2(CCCH){1|C<3>,2|H<1>}	110.3220	0.000	1	110.3220	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CCCH){1|C<3>,1|F<1>,1|H<1>}	113.4630	0.000	1	113.4630	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	114.4070	0.000	1	114.4070	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	112.1590	0.000	1	112.1590	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	109.5150	0.000	1	109.5150	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	110.6980	0.000	1	110.6980	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5690	0.000	1	111.5690	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]N)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]N)2(CCCH){1|C<3>,2|H<1>}	115.0800	0.000	1	115.0800	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCH){1|C<3>,2|H<1>}	109.6410	0.728	2	109.6410	0.530	2	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5313	0.523	7	111.5313	0.273	7	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]N)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]N)2(CCCH){1|C<3>,2|H<1>}	112.6740	2.203	2	112.6740	4.855	2	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1430	0.000	1	112.1430	0.000	1	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.5550	0.602	2	112.5550	0.363	2	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6685	0.633	10	113.6685	0.401	10	112.2455	3.085	33	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(CC[6a]CH)(SFOO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C(CC[6a]CH)(SFOO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCH){1|H<1>,4|C<3>}	108.9390	0.000	1	108.9390	0.000	1	108.9390	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:Si-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C(CC[6a]CH)(SiSi3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C(CC[6a]CH)(SiSi3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(C[5]O[5]2C)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(C[5]O[5]2C)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6815	0.291	2	111.6815	0.084	2	111.6815	0.084	2	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	109.2780	0.000	1	109.2780	0.000	1	109.7528	2.670	4	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.3160	0.000	1	108.3160	0.000	1	109.7528	2.670	4	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6a]C[6]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.3130	0.000	1	109.3130	0.000	1	109.7528	2.670	4	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|O<2>}	112.1040	0.000	1	112.1040	0.000	1	109.7528	2.670	4	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	C(CC[6a]HN)(CCHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	C(CC[6a]HN)(CCHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6920	0.000	1	113.6920	0.000	1	113.9336	4.565	7	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	C(CC[6a]HN)(CCHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	C(CC[6a]HN)(CCHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.4080	2.857	2	114.4080	8.161	2	113.9336	4.565	7	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	C(CC[6a]HN)(CHHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	C(CC[6a]HN)(CHHO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0147	2.448	3	113.0147	5.993	3	113.9336	4.565	7	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	C(CC[6a]HN)(CH3)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	C(CC[6a]HN)(CH3)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.9830	0.000	1	115.9830	0.000	1	113.9336	4.565	7	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	C(CC[6a]HN)(CH3)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	C(CC[6a]HN)(CH3)(F)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.9585	0.363	2	114.9585	0.132	2	114.9585	0.132	2	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHN)	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHN){2|H<1>,5|C<3>}	112.2380	0.000	1	112.2380	0.000	1	112.2380	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	C(CC[6a]HN)(CHHO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	C(CC[6a]HN)(CHHO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	111.1840	0.000	1	111.1840	0.000	1	111.1840	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN){1|C<3>,2|H<1>}	109.1520	0.000	1	109.1520	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]CH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]CH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9344	1.467	5	111.9344	2.151	5	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CB[5]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CB[5]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHN){1|C<3>,1|H<1>,1|O<2>}	111.1960	0.000	1	111.1960	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.1860	0.000	1	109.1860	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CCCH)(H)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CCCH)(H)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCHN){1|C<3>,2|C<4>,2|H<1>}	112.0110	0.000	1	112.0110	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7967	1.236	3	110.7967	1.527	3	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6630	0.000	1	110.6630	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CClHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CClHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|F<1>}	110.6810	0.000	1	110.6810	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CF3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	110.1400	0.000	1	110.1400	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CFFH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CFFH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3175	0.103	2	111.3175	0.011	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	112.6000	0.000	1	112.6000	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.5970	1.349	2	112.5970	1.820	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6110	0.000	1	110.6110	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CHHS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CHHS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	110.8580	0.000	1	110.8580	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	C(CC[6a]HN)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.7740	0.000	1	109.7740	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9930	0.000	1	111.9930	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.1055	0.459	2	110.1055	0.211	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCrC)(H)	C(CC[6a]HN)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCrC)(H)	C(CC[6a]HN)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.1910	0.000	1	113.1910	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHH)(H)	C(CC[6a]CO)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHH)(H)	C(CC[6a]CO)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.9990	0.000	1	109.9990	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7987	2.383	3	112.7987	5.679	3	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|O<2>}	111.8570	0.000	1	113.3715	4.587	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.8860	0.000	1	113.3715	4.587	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCHN){1|C<3>,2|H<1>}	112.8065	0.339	2	112.8065	0.115	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]O)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]O)2(CCHN){1|C<3>,2|H<1>}	114.2300	0.000	1	114.2300	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHN){1|C<3>,1|H<1>}	111.1175	0.083	2	111.1175	0.007	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.7560	0.000	1	109.7560	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	C(CC[6a]HN)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7520	0.000	1	111.7520	0.000	1	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NZnC)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NZnC)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.2955	0.271	2	114.2955	0.073	2	111.6541	2.556	42	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	C(CC[6a]HN)(NCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	C(CC[6a]HN)(NCHH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	111.1110	0.628	2	111.1110	0.394	2	111.1110	0.394	2	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:S-4:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	C(CC[6a]HN)(SC[6a]OO)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	C(CC[6a]HN)(SC[6a]OO)(Cl)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	C(C[5]C[5,6a]O[5]H)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	C(C[5]C[5,6a]O[5]H)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.8160	0.000	1	107.8160	0.000	1	110.8245	18.102	2	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.8330	0.000	1	113.8330	0.000	1	110.8245	18.102	2	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	C(C[6]C[6]2H)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	C(C[6]C[6]2H)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0360	0.000	1	112.0360	0.000	1	112.0360	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	C(PC[6a]2Pd)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	C(PC[6a]2Pd)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	107.9690	0.434	2	107.9690	0.188	2	107.9690	0.188	2	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(OCoH)(H)	C(CC[6a]HO)(NCoCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(OCoH)(H)	C(CC[6a]HO)(NCoCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	112.7380	4.272	2	112.7380	18.253	2	112.5877	11.433	4	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(ONiH)(H)	C(CC[6a]HO)(NNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CHHN)(ONiH)(H)	C(CC[6a]HO)(NNiCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	112.4375	3.994	2	112.4375	15.956	2	112.5877	11.433	4	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	N[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(OAl2)(H)	C(N[6]C[6]2Al)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CN[6]HH)(OAl2)(H)	C(N[6]C[6]2Al)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-3:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SRu2)(H)	C(CC[6a]HS)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHH)(SRu2)(H)	C(CC[6a]HS)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){3|C<3>}	112.8305	1.483	4	112.8305	2.200	4	112.8305	2.200	4	111.9245	3.988	115	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6950	0.000	1	113.6950	0.000	1	112.2990	6.162	3	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6010	3.066	2	111.6010	9.400	2	112.2990	6.162	3	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NHP)(H)	C(CC[6a]HN)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NHP)(H)	C(CC[6a]HN)(CH3)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8110	0.675	2	111.8110	0.455	2	111.8110	0.455	2	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(CC[6a]HN)(CCCF)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(CC[6a]HN)(CCCF)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.1740	0.000	2	115.1740	0.000	2	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(CC[6a]HN)(CCCO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(CC[6a]HN)(CCCO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.5350	0.000	1	115.5350	0.000	1	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(CC[6a]HN)(CCFH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	C(CC[6a]HN)(CCFH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.9140	0.000	1	114.9140	0.000	1	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	C(CC[6a]HN)(CC3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	C(CC[6a]HN)(CC3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.4285	0.944	2	115.4285	0.891	2	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	113.2645	0.319	4	113.2645	0.102	4	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.9890	0.000	1	113.9890	0.000	1	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CH3)(OC)(H)	C[6a](C[6a]C[6a]C)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CH3)(OC)(H)	C[6a](C[6a]C[6a]C)2(CCHN){1|C<3>,2|H<1>}	114.1130	0.628	2	114.1130	0.394	2	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	C(CC[6a]HN)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.0610	0.000	1	111.0610	0.000	1	114.1420	1.705	14	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:S-3:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(SPdC)(H)	C(CC[6a]HS)(CHHO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHO)(SPdC)(H)	C(CC[6a]HS)(CHHO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.9590	0.330	4	114.9590	0.109	4	114.9590	0.109	4	113.7490	2.678	24	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CH3)(CN)(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CH3)(CN)(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:F-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C(CC[6a]CF)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C(CC[6a]CF)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	115.8045	0.183	2	115.8045	0.034	2	115.8045	0.034	2	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(CCCH){1|C<4>,2|C<3>,2|H<1>}	111.0810	0.000	1	111.0810	0.000	1	112.3711	3.151	9	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.9340	0.000	1	113.9340	0.000	1	112.3711	3.151	9	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4645	1.039	2	113.4645	1.079	2	112.3711	3.151	9	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.7010	2.011	2	110.7010	4.044	2	112.3711	3.151	9	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2690	0.000	1	112.2690	0.000	1	112.3711	3.151	9	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.9240	0.000	1	110.9240	0.000	1	112.3711	3.151	9	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	114.8010	0.000	1	114.8010	0.000	1	112.3711	3.151	9	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7600	0.000	1	111.7600	0.000	1	111.6544	1.528	7	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0530	0.000	1	113.0530	0.000	1	111.6544	1.528	7	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4930	1.154	2	110.4930	1.332	2	111.6544	1.528	7	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4660	0.000	1	111.4660	0.000	1	111.6544	1.528	7	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CF3)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CF3)(NCC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.3050	0.000	1	113.3050	0.000	1	111.6544	1.528	7	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0110	0.000	1	111.0110	0.000	1	111.6544	1.528	7	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.2550	0.000	1	109.2550	0.000	1	109.2550	0.000	1	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[3]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8755	0.135	2	110.8755	0.018	2	110.8755	0.018	2	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7430	0.000	1	111.7430	0.000	1	111.7430	0.000	1	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.5203	1.127	3	109.5203	1.270	3	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CC[6a]HN)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	C(CC[6a]HN)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7690	1.942	2	111.7690	3.770	2	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.3417	0.467	3	111.3417	0.218	3	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.0627	2.045	4	114.0627	4.182	4	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2000	0.697	2	112.2000	0.486	2	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	C(CC[6a]HN)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	C(CC[6a]HN)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.6620	0.000	1	114.6620	0.000	1	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	C(CC[6a]HN)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	C(CC[6a]HN)(CCHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.7015	0.807	2	110.7015	0.651	2	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CCCH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CCCH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6610	0.000	1	113.6610	0.000	1	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.0000	0.000	1	111.0000	0.000	1	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.5710	0.000	1	112.5710	0.000	1	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8290	0.000	1	112.8290	0.000	1	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.0610	0.000	1	112.0610	0.000	1	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.5207	0.889	6	112.5207	0.790	6	112.1459	2.874	28	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	C(CC[6a]HN)(CH3)(NOO)(Cl)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	C(CC[6a]HN)(CH3)(NOO)(Cl)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6300	0.000	2	113.6300	0.000	2	113.6300	0.000	2	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.2880	0.000	1	114.2880	0.000	1	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CC[6a]HN)(CCHH)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CC[6a]HN)(CCHH)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.8870	0.000	1	115.8870	0.000	1	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2020	0.000	1	112.2020	0.000	1	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6024	1.815	5	110.6024	3.293	5	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]O)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]O)2(CCHN){1|C<3>,2|H<1>}	112.3000	0.000	1	112.3000	0.000	1	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	C(CC[6a]HN)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	C(CC[6a]HN)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.4760	0.000	1	109.4760	0.000	1	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CCCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CCCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.5100	0.000	1	114.5100	0.000	1	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7427	0.549	3	111.7427	0.301	3	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	C(CC[6a]HN)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.1540	0.000	1	112.1540	0.000	1	111.9371	4.061	15	112.1445	3.252	67	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.6775	0.193	2	111.6775	0.037	2	112.3903	1.543	3	112.7332	1.499	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C(CC[6a]CH)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.8160	0.000	1	113.8160	0.000	1	112.3903	1.543	3	112.7332	1.499	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	C(CC[6a]HN)(CH3)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	C(CC[6a]HN)(CH3)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7620	0.000	1	113.7620	0.000	1	113.7620	0.000	1	112.7332	1.499	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	112.7245	0.398	2	112.7245	0.158	2	112.4787	2.188	7	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CF3)(COO)(NHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CF3)(COO)(NHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	111.1190	2.130	2	111.1190	4.536	2	112.4787	2.188	7	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH){1|C<3>,1|H<1>}	111.8250	0.000	1	111.8250	0.000	1	112.4787	2.188	7	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.9195	0.194	2	113.9195	0.038	2	112.4787	2.188	7	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(CC[6a]HN)(CH3)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(CC[6a]HN)(CH3)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.2980	0.000	1	113.2980	0.000	1	113.4117	0.400	4	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	C(CC[6a]HN)(CH3)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	C(CC[6a]HN)(CH3)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.1420	0.000	1	113.1420	0.000	1	113.4117	0.400	4	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|N<3>}	114.3250	0.000	1	113.6035	1.041	2	113.4117	0.400	4	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8820	0.000	1	113.6035	1.041	2	113.4117	0.400	4	112.8180	1.655	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CCHH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.3220	1.578	2	112.3220	2.491	2	113.2134	1.194	17	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.3930	0.000	1	110.3930	0.000	1	113.2134	1.194	17	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6896	0.659	7	113.6896	0.435	7	113.2134	1.194	17	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.3453	0.369	4	113.3453	0.136	4	113.2134	1.194	17	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8950	0.536	2	112.8950	0.287	2	113.2134	1.194	17	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C(CC[6a]CH)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.5930	0.000	1	114.5930	0.000	1	113.2134	1.194	17	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C(CC[6a]CH)(CCHH)(NCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2650	0.000	1	114.2650	0.000	1	114.2650	0.000	1	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:S-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)2(F)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C(CC[6a]CH)(SC[6a]OO)2(F)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.0690	0.000	1	114.0690	0.000	1	114.0690	0.000	1	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:S-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CC[6a]CH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C(CC[6a]CH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	116.0520	0.000	1	116.0520	0.000	1	116.0520	0.000	1	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.2788	1.730	13	113.2788	2.992	13	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.1110	0.000	1	113.1110	0.000	1	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)2(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)2(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0465	0.226	2	113.0465	0.051	2	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)2(CH3)(H)	C[6a](C[6a]C[6a]O)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	C(CC[6a]HN)2(CH3)(H)	C[6a](C[6a]C[6a]O)2(CCHN){1|C<3>,2|H<1>}	112.7320	0.841	2	112.7320	0.708	2	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.8095	0.114	2	113.8095	0.013	2	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	113.5730	0.000	1	113.5730	0.000	1	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN){1|C<3>,2|H<1>}	115.5710	2.068	2	115.5710	4.275	2	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.0990	0.000	1	116.0990	0.000	1	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CCHH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CCHH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.9200	0.000	1	111.9200	0.000	1	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CC[6]HH)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CC[6]HH)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0010	0.000	1	113.0010	0.000	1	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,1|C<4>,1|H<1>}	113.1900	1.587	2	113.1900	2.518	2	113.4652	2.381	28	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	C(CC[6a]HN)(CH3)(PO3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	C(CC[6a]HN)(CH3)(PO3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.6150	0.000	1	112.6150	0.000	1	112.6150	0.000	1	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	107.9830	0.000	1	107.9830	0.000	1	112.5410	41.551	2	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	117.0990	0.000	1	117.0990	0.000	1	112.5410	41.551	2	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C[6]-4:C-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	C(C[6]C[6]2O)(CC[6a]HN)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	C(C[6]C[6]2O)(CC[6a]HN)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.6740	0.000	1	112.6740	0.000	1	112.6740	0.000	1	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(OCoH)(H)	C(CC[6a]HO)(NCoCC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(OCoH)(H)	C(CC[6a]HO)(NCoCC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.4184	1.714	5	112.4184	2.938	5	112.2447	2.062	11	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-3:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(ONiH)(H)	C(CC[6a]HO)(NNiCC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CCHN)(ONiH)(H)	C(CC[6a]HO)(NNiCC)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.1000	1.311	6	112.1000	1.718	6	112.2447	2.062	11	113.1674	2.723	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CHHO)(CH3)(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C(CC[6a]CH)(CHHO)(CH3)(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.6740	0.000	1	114.6740	0.000	1	113.4340	3.075	2	112.9426	0.975	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CC[6a]CH)(CC[6a]HH)(CH3)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|O<2>,3|C<3>}	112.1940	0.000	1	112.1940	0.000	1	113.4340	3.075	2	112.9426	0.975	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:S-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.5010	0.000	1	112.5010	0.000	1	112.6150	0.010	3	112.9426	0.975	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:S-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.6720	0.011	2	112.6720	0.000	2	112.6150	0.010	3	112.9426	0.975	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]CH)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C(CC[6a]CH)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	117.5710	0.000	1	117.5710	0.000	1	115.5620	8.072	2	114.7668	2.666	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5530	0.000	1	113.5530	0.000	1	115.5620	8.072	2	114.7668	2.666	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(NBC)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC3)(NBC)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.4220	0.000	1	115.4220	0.000	1	114.6793	2.162	6	114.7668	2.666	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(NCH)(H)	C(CC[6a]HN)(CH3)2(CNO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	C(CC[6a]HN)(CH3)2(CNO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.8970	2.053	3	114.8970	4.214	3	114.6793	2.162	6	114.7668	2.666	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(NHH)(H)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC3)(NHH)(H)	C(CC[6a]HN)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.5790	0.000	1	114.5790	0.000	1	114.6793	2.162	6	114.7668	2.666	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(NHS)(H)	C(CC[6a]HN)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	C(CC[6a]HN)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.3840	0.000	1	113.3840	0.000	1	114.6793	2.162	6	114.7668	2.666	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(CC[6a]HN)(CH3)2(NCH)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	C(CC[6a]HN)(CH3)2(NCH)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7010	0.000	1	113.7010	0.000	1	113.7010	0.000	1	114.7668	2.666	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	118.6035	0.204	2	118.6035	0.042	2	116.4450	6.227	4	116.0416	5.484	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CHHO)(CH3)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C(CC[6a]CH)(CC[6a]HO)(CHHO)(CH3)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2865	0.053	2	114.2865	0.003	2	116.4450	6.227	4	116.0416	5.484	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(NHS)(H)	C(CC[6a]HN)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	C(CC[6a]HN)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	116.0416	5.484	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	109.5450	0.000	1	109.5450	0.000	1	109.5450	0.000	1	111.6836	5.175	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.0290	1.274	3	114.0290	1.623	3	113.3768	2.784	4	111.6836	5.175	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]O[6])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C(C[6]C[6]O[6])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.4200	0.000	1	111.4200	0.000	1	113.3768	2.784	4	111.6836	5.175	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.2445	2.146	2	110.2445	4.606	2	110.2445	4.606	2	111.6836	5.175	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	N[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	C(N[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	C(N[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9280	0.000	1	109.9280	0.000	1	109.9280	0.000	1	111.6836	5.175	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.6000	0.000	1	108.6000	0.000	1	109.9557	10.226	3	109.9557	10.226	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|C<4>,1|H<1>}	113.6080	0.000	1	113.6080	0.000	1	109.9557	10.226	3	109.9557	10.226	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.6590	0.000	1	107.6590	0.000	1	109.9557	10.226	3	109.9557	10.226	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.1995	0.844	2	109.1995	0.712	2	109.4363	0.524	3	110.9607	2.691	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9100	0.000	1	109.9100	0.000	1	109.4363	0.524	3	110.9607	2.691	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|Br<1>,1|C<3>,1|H<1>}	111.2110	0.000	1	111.9130	1.229	3	112.1040	0.965	4	110.9607	2.691	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.2640	1.311	2	111.9130	1.229	3	112.1040	0.965	4	110.9607	2.691	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|C<4>,1|H<1>}	112.6770	0.000	1	112.6770	0.000	1	112.1040	0.965	4	110.9607	2.691	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8210	0.000	1	111.8210	0.000	1	110.5783	1.164	7	110.5783	1.164	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.3875	1.008	4	110.3875	1.017	4	110.5783	1.164	7	110.5783	1.164	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	111.3700	0.000	1	111.3700	0.000	1	110.5783	1.164	7	110.5783	1.164	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3070	0.000	1	109.3070	0.000	1	110.5783	1.164	7	110.5783	1.164	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,2|H<1>}	112.9940	0.000	1	112.9940	0.000	1	110.9410	2.124	5	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.4278	1.037	4	110.4278	1.076	4	110.9410	2.124	5	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	114.3420	0.000	1	114.3420	0.000	1	114.3420	0.000	1	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.8930	0.000	1	107.8930	0.000	1	109.9006	5.402	28	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.9612	3.931	5	110.9612	15.450	5	109.9006	5.402	28	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.7376	1.921	21	109.7376	3.691	21	109.9006	5.402	28	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(COO)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.0290	0.000	1	110.0290	0.000	1	109.9006	5.402	28	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	113.3020	0.000	1	113.3020	0.000	1	113.7535	0.144	6	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCO){1|H<1>,4|C<3>}	113.6340	0.000	1	113.6340	0.000	1	113.7535	0.144	6	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	113.8963	0.373	4	113.8963	0.139	4	113.7535	0.144	6	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.7070	0.000	1	109.4175	3.326	2	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|N<2>,2|H<1>}	108.1280	0.000	1	109.4175	3.326	2	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.7100	0.000	1	114.7100	0.000	1	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	111.4090	0.000	1	111.4090	0.000	1	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.0830	0.000	1	110.0830	0.000	1	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	113.8770	0.000	1	113.8770	0.000	1	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.9870	0.000	1	113.9870	0.000	1	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.9050	0.000	1	113.9050	0.000	1	112.1008	5.579	8	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:C-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	109.2250	0.000	1	109.2250	0.000	1	109.3060	0.013	2	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:C-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	109.3870	0.000	1	109.3870	0.000	1	109.3060	0.013	2	110.8841	6.110	50	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NN)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NN)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	110.9300	0.000	1	110.9300	0.000	1	110.9300	0.000	1	109.5397	1.788	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	C(CC[6a]CO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	C(CC[6a]CO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	108.8445	0.822	2	108.8445	0.676	2	108.8445	0.676	2	109.5397	1.788	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	C(CC[6a]CO)(CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	C(CC[6a]CO)(CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.9900	0.000	1	110.9900	0.000	1	111.4175	0.366	2	111.1910	0.513	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8450	0.000	1	111.8450	0.000	1	111.4175	0.366	2	111.1910	0.513	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:O-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C(CC[6a]CO)(OC)2(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C(CC[6a]CO)(OC)2(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.0400	0.870	3	111.0400	0.758	3	111.0400	0.758	3	111.1910	0.513	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(CC[6a]CO)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C(CC[6a]CO)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.7400	0.000	1	111.7400	0.000	1	112.0917	0.587	6	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.8450	0.000	1	110.8450	0.000	1	112.0917	0.587	6	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8280	0.000	1	111.8280	0.000	1	112.0917	0.587	6	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.7100	0.177	2	112.7100	0.031	2	112.0917	0.587	6	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C(CC[6a]CO)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO){1|C<3>,2|H<1>}	112.7170	0.000	1	112.7170	0.000	1	112.0917	0.587	6	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	C(CC[6a]CO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	C(CC[6a]CO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.7455	0.136	2	108.7455	0.019	2	110.1063	3.816	4	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.8850	0.000	1	112.8850	0.000	1	110.1063	3.816	4	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C(CC[6a]CO)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.0490	0.000	1	110.0490	0.000	1	110.1063	3.816	4	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:S-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CC[6a]CS)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CC[6a]CS)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	113.1530	0.000	1	113.1530	0.000	1	113.1530	0.000	1	111.4662	2.697	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CC[6a]CO)(CCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C(CC[6a]CO)(CCH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.6700	0.000	1	110.6700	0.000	1	110.6700	0.000	1	110.6700	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.8953	0.155	3	109.8953	0.024	3	109.8953	0.024	3	110.9297	2.977	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:N-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C(CC[6a]CN)(CClCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C(CC[6a]CN)(CClCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.7020	0.000	1	111.7020	0.000	1	111.7020	0.000	1	110.9297	2.977	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C(CC[6a]CO)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C(CC[6a]CO)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.3460	0.000	1	113.3460	0.000	1	112.4400	1.642	2	110.9297	2.977	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.5340	0.000	1	111.5340	0.000	1	112.4400	1.642	2	110.9297	2.977	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	C(CC[6a]CN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCN)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	C(CC[6a]CN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCN){1|C<3>,2|H<1>}	110.5850	3.247	2	110.5850	10.543	2	110.5850	10.543	2	110.9297	2.977	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	109.4300	0.000	1	109.4300	0.000	1	112.4600	6.950	3	112.4600	6.950	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C(CC[6a]CO)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	113.9750	0.359	2	113.9750	0.129	2	112.4600	6.950	3	112.4600	6.950	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:O-2:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	110.5620	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:C-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	C(CC[6a]CC)(CCHH)2(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	C(CC[6a]CC)(CCHH)2(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.5960	0.000	1	111.5960	0.000	1	111.5960	0.000	1	114.0913	5.285	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:N-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C(CC[6a]CN)(CCHH)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C(CC[6a]CN)(CCHH)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	115.3390	1.109	2	115.3390	1.229	2	115.3390	1.229	2	114.0913	5.285	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	112.7900	0.000	1	112.7900	0.000	1	112.7900	0.000	1	109.6106	4.737	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.6170	0.000	1	108.6170	0.000	1	109.4733	0.561	3	109.6106	4.737	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<2>,1|C<3>,1|H<1>}	109.9015	0.148	2	109.9015	0.022	2	109.4733	0.561	3	109.6106	4.737	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	106.8430	0.000	1	106.8430	0.000	1	106.8430	0.000	1	109.6106	4.737	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.0080	0.000	1	111.0080	0.000	1	111.0080	0.000	1	111.0080	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	108.8640	0.000	1	108.8640	0.000	1	108.8640	0.000	1	110.6830	12.830	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	114.3195	1.353	2	114.3195	1.830	2	114.3195	1.830	2	110.6830	12.830	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	109.5150	0.000	1	109.5150	0.000	1	107.9560	4.861	2	110.6830	12.830	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	106.3970	0.000	1	106.3970	0.000	1	107.9560	4.861	2	110.6830	12.830	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.5077	1.255	3	112.5077	1.576	3	111.9597	2.251	4	112.0976	1.783	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHH)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)(CHH)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	110.3160	0.000	1	110.3160	0.000	1	111.9597	2.251	4	112.0976	1.783	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCN)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCN){1|C<3>,1|H<1>,1|O<2>}	112.6490	0.000	1	112.6490	0.000	1	112.6490	0.000	1	112.0976	1.783	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C(CC[6a]CN)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C(CC[6a]CN)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	108.9180	0.000	1	108.9180	0.000	1	108.9180	0.000	1	108.9180	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	108.4620	0.000	1	108.4620	0.000	1	112.2675	6.579	4	110.6617	10.191	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.0910	0.000	1	113.0910	0.000	1	112.2675	6.579	4	110.6617	10.191	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.7585	0.361	2	113.7585	0.131	2	112.2675	6.579	4	110.6617	10.191	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CC[6a]CN)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CC[6a]CN)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCN){1|H<1>,2|C<3>}	107.8190	0.000	1	107.8190	0.000	1	107.8190	0.000	1	110.6617	10.191	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(CC[6a]CN)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(CC[6a]CN)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	107.0810	0.000	1	107.0810	0.000	1	107.0810	0.000	1	110.6617	10.191	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-3:N-3:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	114.1230	0.000	1	114.1230	0.000	1	114.1230	0.000	1	114.1230	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.3640	0.000	1	113.3640	0.000	1	113.3640	0.000	1	113.3640	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:3:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:C-3:	C-4:C-4:C-4:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C(CC[6a]CC)(CCHH)(CH3)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C(CC[6a]CC)(CCHH)(CH3)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CC3){1|H<1>,1|N<3>,3|C<3>}	115.1380	0.953	2	115.1380	0.909	2	115.1380	0.909	2	115.1380	0.909	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.1560	0.000	1	108.1560	0.000	1	108.1560	0.000	1	108.1350	0.001	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:C-4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	C(C[6a]C[6a]N[6a])(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	C(C[6a]C[6a]N[6a])(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	108.1140	0.000	1	108.1140	0.000	1	108.1140	0.000	1	108.1350	0.001	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.1580	0.000	1	107.1580	0.000	1	107.1580	0.000	1	107.1580	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.3380	0.000	1	113.3380	0.000	1	113.3380	0.000	1	112.2450	1.081	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	112.2450	1.081	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-3:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(ONi2)(CH3)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(ONi2)(CH3)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	111.2680	0.000	1	111.2680	0.000	1	111.2680	0.000	1	112.2450	1.081	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.1970	0.000	1	113.1970	0.000	1	113.1970	0.000	1	110.1265	18.856	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:3:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(ONi2)(CH3)	C(CC[6a]CO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(ONi2)(CH3)	C(CC[6a]CO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	107.0560	0.000	1	107.0560	0.000	1	107.0560	0.000	1	110.1265	18.856	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:1:	3:2:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5])(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]CH)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5])(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]CH){1|C<3>,2|H<1>}	108.3810	0.000	1	108.3810	0.000	1	108.3810	0.000	1	108.3810	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	114.8257	0.367	3	114.8257	0.135	3	114.8257	0.135	3	114.4760	0.579	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4270	0.000	1	113.4270	0.000	1	113.4270	0.000	1	114.4760	0.579	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCCH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCCH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0410	0.000	1	113.0410	0.000	1	112.0579	2.271	25	112.0579	2.271	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.8155	0.087	2	112.8155	0.008	2	112.0579	2.271	25	112.0579	2.271	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7412	1.265	19	111.7412	1.600	19	112.0579	2.271	25	112.0579	2.271	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OP)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OP)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1190	0.000	1	113.1190	0.000	1	112.0579	2.271	25	112.0579	2.271	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	116.2470	0.000	1	116.2470	0.000	1	112.0579	2.271	25	112.0579	2.271	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CSiHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CSiHH)(H)	C(C[6a]C[6a]2)2(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.3260	0.000	1	110.3260	0.000	1	112.0579	2.271	25	112.0579	2.271	25	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	111.4565	0.329	2	111.4565	0.108	2	111.6390	0.154	3	111.6390	0.154	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	112.0040	0.000	1	112.0040	0.000	1	111.6390	0.154	3	111.6390	0.154	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:B-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(BC[6a]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(H)2	C[6a](C[6a]C[6a]F)2(CBCH)	C(C[6a]C[6a]2)(BC[6a]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(H)2	C[6a](C[6a]C[6a]F)2(CBCH){1|C<3>,2|F<1>}	112.0470	0.000	1	112.0470	0.000	1	112.0470	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(H)2	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	114.1560	1.474	2	114.1560	2.172	2	114.1560	2.172	2	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	B[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]HH)(CHHN)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CB[5]HH)(CHHN)(H)	C(B[5]O[5]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4920	0.000	1	110.4920	0.000	1	110.4920	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]C[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9730	0.000	1	112.9730	0.000	1	112.9730	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	113.1125	0.108	2	113.1125	0.012	2	113.1125	0.012	2	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	107.8450	0.000	1	107.8450	0.000	1	107.8450	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.4630	1.608	2	109.4630	2.586	2	109.4630	2.586	2	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	111.6900	0.720	2	111.6900	0.518	2	111.6900	0.518	2	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	109.4540	0.964	2	109.4540	0.930	2	109.4540	0.930	2	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	111.2820	0.813	3	111.2820	0.661	3	110.5722	4.383	29	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3973	1.969	9	111.3973	3.879	9	110.5722	4.383	29	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0280	0.325	2	111.0280	0.106	2	110.5722	4.383	29	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.1430	0.520	3	111.1430	0.271	3	110.5722	4.383	29	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|H<1>,1|O<2>}	108.4615	1.372	6	108.9695	2.271	11	110.5722	4.383	29	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	109.5790	1.573	5	108.9695	2.271	11	110.5722	4.383	29	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	116.0230	0.000	1	116.0230	0.000	1	110.5722	4.383	29	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(CHHO)(H)	C(N[5]C[5]N[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]HH)(CHHO)(H)	C(N[5]C[5]N[5])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.9195	0.846	2	109.9195	0.716	2	109.9195	0.716	2	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(H)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	108.0070	0.000	1	108.0070	0.000	1	108.0070	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	N[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]HH)(CH3)(H)	C(N[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[6a]HH)(CH3)(H)	C(N[6a]C[6a]2)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.3000	0.000	1	108.3000	0.000	1	108.3000	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,1|C<4>,1|H<1>}	114.2470	0.107	2	114.2470	0.012	2	113.8675	0.968	4	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HH)(NCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4880	1.522	2	113.4880	2.316	2	113.8675	0.968	4	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:H-1:O-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)(O)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(H)(O)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.9233	1.545	6	113.9233	2.388	6	113.9233	2.388	6	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:P-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(PC[6a]CS)(H)	C(C[6a]C[6a]2)(CC[6a]HP)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(CC[6a]HH)(PC[6a]CS)(H)	C(C[6a]C[6a]2)(CC[6a]HP)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHP){1|H<1>,4|C<3>}	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[6a]-3:Si-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]SiH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CSiCH)	C(C[6a]C[6a]2)(SiC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]SiH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CSiCH){1|C<3>,2|H<1>}	114.1680	0.000	1	114.1680	0.000	1	114.1680	0.000	1	111.2917	5.300	60	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	116.1030	0.000	1	116.1030	0.000	1	116.1030	0.000	1	116.1030	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:B-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(BN[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CBCH)	C(C[6a]C[6a]2)(CC[6a]HO)(BN[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]BH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CBCH){1|Br<1>,1|C<3>,1|H<1>}	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7290	0.000	1	111.7290	0.000	1	111.7290	0.000	1	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.1040	0.000	1	110.1040	0.000	1	110.1040	0.000	1	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8070	0.000	1	110.8070	0.000	1	110.8070	0.000	1	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1470	1.913	3	113.1470	3.658	3	112.8449	2.068	10	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.8580	0.000	1	113.8580	0.000	1	112.8449	2.068	10	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4287	0.338	3	111.4287	0.114	3	112.8449	2.068	10	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	114.6660	0.000	1	114.6660	0.000	1	112.8449	2.068	10	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.7100	0.000	1	112.7100	0.000	1	112.8449	2.068	10	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4880	0.000	1	113.4880	0.000	1	112.8449	2.068	10	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HO)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.4119	0.862	47	114.4119	0.743	47	114.4119	0.743	47	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:S-4:F-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C(C[6a]C[6a]2)(CC[6a]FS)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCFS)	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C(C[6a]C[6a]2)(CC[6a]FS)(OC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCFS){1|C<3>,2|H<1>}	111.5440	0.000	1	111.5440	0.000	1	111.5440	0.000	1	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:S-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	112.9895	2.261	2	112.9895	5.110	2	112.9895	5.110	2	113.8481	2.063	64	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:2:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5370	0.000	1	113.5370	0.000	1	113.5370	0.000	1	113.5370	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	2:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HN)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	109.8270	0.000	1	109.8270	0.000	1	109.8270	0.000	1	109.8270	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	109.5460	0.000	1	109.5460	0.000	1	109.5460	0.000	1	109.5460	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.2220	1.400	2	113.2220	1.960	2	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4000	0.000	1	111.4000	0.000	1	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1860	0.000	1	112.1860	0.000	1	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2390	0.173	2	111.2390	0.030	2	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	110.8840	0.000	1	110.8840	0.000	1	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4095	0.989	2	112.4095	0.979	2	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8020	0.000	1	112.8020	0.000	1	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9150	0.000	1	112.9150	0.000	1	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.9730	0.000	1	111.9730	0.000	1	112.1584	0.934	12	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.3490	0.000	1	114.3490	0.000	1	114.3490	0.000	1	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6000	0.000	1	111.6000	0.000	1	111.6638	0.879	6	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6750	0.000	1	112.6750	0.000	1	111.6638	0.879	6	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.5890	0.000	1	112.5890	0.000	1	111.6638	0.879	6	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	110.8865	1.097	2	110.8865	1.203	2	111.6638	0.879	6	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3460	0.000	1	111.3460	0.000	1	111.6638	0.879	6	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(CCCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]CH)(CCCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.9260	0.000	1	110.9260	0.000	1	109.3597	2.598	3	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(CCHH)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CN[5]CH)(CCHH)(H)	C(N[5]C[5]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	108.5765	1.231	2	108.5765	1.516	2	109.3597	2.598	3	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	113.9810	0.000	1	113.9810	0.000	1	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.3765	1.687	4	112.3765	2.845	4	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.3132	0.542	4	112.3132	0.294	4	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.4206	2.594	7	113.4206	6.729	7	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NIrS)(H)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	111.7760	0.000	1	111.7760	0.000	1	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NPdCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NPdCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.4400	4.190	2	110.4400	17.559	2	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NPdHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5]Pd)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NPdHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[5]Pd)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8290	0.465	3	112.8290	0.216	3	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRhCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRhS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRhCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRhS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4700	0.000	1	112.4700	0.000	1	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5265	0.380	2	113.5265	0.144	2	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.6665	1.607	2	111.6665	2.583	2	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8160	1.162	2	111.8160	1.351	2	112.5626	3.352	29	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]FeH)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]FeH)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.7770	1.626	2	114.7770	2.645	2	114.7770	2.645	2	112.3053	3.143	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.5950	0.000	1	110.5950	0.000	1	112.7790	3.062	7	112.7790	3.062	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.9537	1.259	4	113.9537	1.586	4	112.7790	3.062	7	112.7790	3.062	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2390	0.000	1	111.2390	0.000	1	112.7790	3.062	7	112.7790	3.062	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8040	0.000	1	111.8040	0.000	1	112.7790	3.062	7	112.7790	3.062	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:3:4:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2190	0.000	1	114.2190	0.000	1	114.2190	0.000	1	114.2190	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	110.9920	0.000	1	110.9920	0.000	1	110.7893	0.036	3	110.0971	11.177	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	110.6880	0.102	2	110.6880	0.010	2	110.7893	0.036	3	110.0971	11.177	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:2:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NZnCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NZnCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	110.9040	0.000	1	110.9040	0.000	1	110.9040	0.000	1	110.0971	11.177	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:2:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]CH)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]CH){1|C<3>,2|H<1>}	107.5720	1.795	4	107.5720	3.223	4	107.5720	3.223	4	110.0971	11.177	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:2:4:	C[6a]-3:P-4:C-4:H-1:	C[6]-3:P-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(PC[6a]2Rh)(CC[6]HP)(H)	C(C[6]C[6]N[6])(PC[6a]2Rh)(CC[6a]HP)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHP)	C(C[6a]C[6a]N[6a])(PC[6a]2Rh)(CC[6]HP)(H)	C(C[6]C[6]N[6])(PC[6a]2Rh)(CC[6a]HP)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHP){1|C<3>,2|H<1>}	117.3140	0.000	1	117.3140	0.000	1	117.3140	0.000	1	110.0971	11.177	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[5,6a]C[6a])(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	115.0210	0.476	4	115.0210	0.227	4	115.0210	0.227	4	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5900	0.000	1	113.5900	0.000	1	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.8140	0.000	1	111.8140	0.000	1	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5610	0.298	2	113.5610	0.089	2	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3030	0.000	1	111.3030	0.000	1	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2973	0.694	3	112.2973	0.481	3	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	115.6670	3.864	2	115.6670	14.928	2	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.9958	1.679	4	115.5300	1.623	8	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCo2C)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|O<2>}	116.0643	0.455	4	115.5300	1.623	8	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.8840	1.306	3	114.8840	1.706	3	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CFe2H)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CFe2H)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CFe2H)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CFe2H)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7780	1.212	2	111.7780	1.469	2	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.8715	0.091	2	112.8715	0.008	2	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1900	0.000	1	113.1900	0.000	1	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.0905	0.095	2	110.0905	0.009	2	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5745	0.909	2	111.5745	0.826	2	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	117.2875	2.203	2	117.2875	4.852	2	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHOO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHOO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.7120	0.000	1	115.7120	0.000	1	113.8501	5.158	33	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.3415	0.545	4	108.3415	0.297	4	108.3415	0.297	4	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4420	0.000	1	111.4420	0.000	1	111.4420	0.000	1	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]CH)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.8148	1.137	4	111.8148	1.293	4	111.8148	1.293	4	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(NH3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(NH3)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	112.4920	3.048	3	112.4920	9.288	3	112.4920	9.288	3	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCoHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCoHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCoHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCoHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5245	2.419	2	113.5245	5.852	2	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCuCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCuCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NCuCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCuCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.2050	0.368	2	115.2050	0.135	2	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NFeCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0925	1.349	10	113.0925	1.819	10	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	112.3250	0.000	1	112.3250	0.000	1	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7882	2.614	25	112.7882	6.833	25	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NMoCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NMoCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NMoCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NMoCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.7435	1.716	2	114.7435	2.945	2	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NNiCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1647	3.941	4	111.1647	15.528	4	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NNiHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NNiHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.3110	1.623	4	114.3110	2.635	4	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NRuHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.5825	2.513	16	112.5825	6.315	16	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1410	0.344	2	111.1410	0.118	2	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NZnCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnCH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(NZnCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.0220	0.000	1	113.0220	0.000	1	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NZnHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NZnHH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.9243	2.316	14	113.9243	5.365	14	113.0526	5.709	83	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:S-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:Si-4:H-1:	C[6a]-3:C-4:Si-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]SiH)(SiCl3)(H)	C(C[6a]C[6a]2)(CC[6a]SiH)(SiCl3)(H)	C[6a](C[6a]C[6a]H)2(CSiCH)	C(C[6a]C[6a]2)(CC[6a]SiH)(SiCl3)(H)	C(C[6a]C[6a]2)(CC[6a]SiH)(SiCl3)(H)	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	114.0360	0.000	1	114.0360	0.000	1	114.0360	0.000	1	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]RhH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]RhH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8640	0.000	1	112.8640	0.000	1	112.8640	0.000	1	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C[6a]-3:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]RhH)(CC[6a]HP)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]RhH)(CC[6a]HP)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHP){1|C<3>,2|H<1>}	111.8260	0.000	1	111.8260	0.000	1	111.8260	0.000	1	113.1085	5.890	136	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:2:	2:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	114.5520	0.000	1	114.5520	0.000	1	113.3035	3.118	2	113.3035	3.118	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:2:	2:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.0550	0.000	1	112.0550	0.000	1	113.3035	3.118	2	113.3035	3.118	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:2:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCH)	C(C[6a]C[6a,6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCH){2|H<1>,3|C<3>}	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	112.7380	0.010	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:2:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CCCH){1|N<2>,2|H<1>}	112.6690	0.000	1	112.6690	0.000	1	112.6690	0.000	1	112.7380	0.010	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	112.3540	0.355	2	112.3540	0.126	2	112.3540	0.126	2	113.0905	0.942	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.8270	0.728	2	113.8270	0.530	2	113.8270	0.530	2	113.0905	0.942	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1830	1.155	2	114.1830	1.335	2	114.1830	1.335	2	113.9127	0.887	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CN)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|H<1>}	113.3720	0.000	1	113.3720	0.000	1	113.3720	0.000	1	113.9127	0.887	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	3:4:4:4:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C[5]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]RhC)(CC[5]CC)(H)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]RhC)(CC[5]CC)(H)	C(C[5]N[5]O[5])(CC[6a]HP)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	117.3400	0.000	1	117.3400	0.000	1	117.3400	0.000	1	117.3400	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	109.1925	1.118	2	109.1925	1.250	2	111.3028	4.418	6	111.3028	4.418	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(CCCH){1|C<4>,1|N<2>,1|N<3>}	112.3580	1.579	4	112.3580	2.493	4	111.3028	4.418	6	111.3028	4.418	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(CCCH)	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(CCCH){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	111.2925	2.703	2	111.2925	7.308	2	111.3047	2.140	8	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CCCH)	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CCCH){1|N<2>,2|C<3>,2|H<1>}	111.4310	0.892	2	111.4310	0.796	2	111.3047	2.140	8	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]N[5a,6a]N[5a])(N[6a]C[6a])(CCCH)	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]N[5a,6a]N[5a])(N[6a]C[6a])(CCCH){1|H<1>,3|C<3>}	111.2477	1.509	4	111.2477	2.278	4	111.3047	2.140	8	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCH)	C(C[6a]C[6a,6a]N[6a])(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCH){2|H<1>,3|C<3>}	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|H<1>,2|C<3>}	110.4540	0.000	1	110.4540	0.000	1	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CCHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	109.3700	0.000	1	109.3700	0.000	1	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CCCH){1|N<2>,2|H<1>}	108.1310	0.000	1	108.1310	0.000	1	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCH){1|O<2>,4|C<3>}	110.8965	0.620	2	110.8965	0.385	2	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCCH){1|C<3>,1|H<1>,1|N<2>}	110.2433	1.717	4	110.3308	4.085	12	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCCH){1|C<3>,1|N<2>,1|N<3>}	110.3746	2.269	8	110.3308	4.085	12	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|H<1>,2|C<3>}	111.3925	2.133	2	111.3925	4.551	2	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CCCH){1|C<3>,1|N<2>}	110.6500	1.208	4	110.6500	1.459	4	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]C)(N[6a]N[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]C)(N[6a]N[6a])(CCCH){1|C<3>}	110.5590	0.800	4	110.5590	0.641	4	110.4200	2.510	27	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(CCCH)	C(C[6a]C[6a]O[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(CCCH){1|O<1>,4|C<3>}	110.8915	0.397	2	110.8915	0.157	2	111.3260	0.796	6	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CCCH)	C(C[6a]C[6a]O[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CCCH){1|N<3>,2|O<1>}	111.5433	1.042	4	111.5433	1.085	4	111.3260	0.796	6	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCCH)	C(C[6a]N[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCCH){1|O<1>,2|C<3>,2|C<4>}	109.4940	0.000	1	109.4940	0.000	1	109.8353	0.302	3	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]N[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,1|C<4>,1|O<1>}	110.0060	0.655	2	110.0060	0.429	2	109.8353	0.302	3	110.6268	2.209	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(F)	C(CC[6a]CF)(F)3	C[6a](C[6a]C[6a]C)2(CCCF)	C(C[6a]C[6a]2)(CF3)2(F)	C(CC[6a]CF)(F)3	C[6a](C[6a]C[6a]C)2(CCCF){1|C<3>,2|C<4>}	113.5180	0.284	2	113.5180	0.081	2	112.7477	7.200	8	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(F)	C(CC[6a]CF)(F)3	C[6a](C[6a]C[6a]F)2(CCCF)	C(C[6a]C[6a]2)(CF3)2(F)	C(CC[6a]CF)(F)3	C[6a](C[6a]C[6a]F)2(CCCF){1|N<2>,2|O<2>}	112.4910	3.122	6	112.4910	9.747	6	112.7477	7.200	8	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(H)3	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(H)3	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	110.5240	0.000	1	110.5240	0.000	1	113.0010	6.694	3	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(H)3	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(H)3	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	114.2395	2.046	2	114.2395	4.185	2	113.0010	6.694	3	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:Br-1:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBr3)(CHHN)(H)	C(CC[6a]CH)(Br)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CBr3)(CHHN)(H)	C(CC[6a]CH)(Br)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>}	114.0610	0.000	1	114.0610	0.000	1	114.0610	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(CC[6a]CH)(Cl)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(CC[6a]CH)(Cl)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	111.9345	4.371	2	112.0125	14.662	4	112.0125	14.662	4	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(CC[6a]CH)(Cl)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(CC[6a]CH)(Cl)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.0905	4.986	2	112.0125	14.662	4	112.0125	14.662	4	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2970	0.000	1	111.2970	0.000	1	111.0893	2.316	9	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|N<2>,2|C<3>,2|H<1>}	109.7810	0.000	1	109.7810	0.000	1	111.0893	2.316	9	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.5160	1.327	2	111.5160	1.760	2	111.0893	2.316	9	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6880	0.652	2	110.6880	0.425	2	111.0893	2.316	9	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CF3)(H)	C(CC[6a]CH)(F)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4393	2.601	3	111.4393	6.766	3	111.0893	2.316	9	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[6a]-3:C-4:	C(C[6a]C[4,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[4,6a]C[4,6a]C[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[4,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[4,6a]C[4,6a]C[4])(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<3>,2|C<4>}	112.3963	1.779	8	112.3963	3.165	8	112.1898	3.041	10	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[6a]-3:C-4:	C(C[6a]C[4,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[4,6a]C[4,6a]Si[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[4,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[4,6a]C[4,6a]Si[4])(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	111.3640	1.874	2	111.3640	3.511	2	112.1898	3.041	10	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	113.1540	1.164	2	113.1540	1.355	2	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(CCCH){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	111.6125	1.551	2	111.6125	2.405	2	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]N[5,5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]N[5,5])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<3>,1|H<1>,2|C<4>}	111.7765	2.765	2	111.7765	7.648	2	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]N[5,6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]N[5,6])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	111.7767	1.672	3	111.7767	2.796	3	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]Br)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]Br)(CCCH){1|C<4>,1|O<2>,2|C<3>}	112.2340	2.715	8	112.2340	7.369	8	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]O)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]O)(CCCH){1|C<3>,1|O<2>,2|C<4>}	111.4180	0.013	2	113.4530	7.417	4	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]O)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]O)(CCCH){1|C<4>,1|O<2>,2|C<3>}	115.4880	2.384	2	113.4530	7.417	4	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]P[3,5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]P[3,5])(C[6a]C[6a]H)(CCCH){1|Au<2>,1|C<3>,4|C<4>}	111.5335	0.514	2	111.5335	0.264	2	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]Si[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]Si[5])(C[6a]C[6a]H)(CCCH){1|Rh<3>,2|C<3>,3|C<4>}	111.8115	1.255	2	111.7343	1.566	4	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]Si[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[5,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5,6a]C[5,6a]Si[5])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	111.6570	1.761	2	111.7343	1.566	4	112.2261	4.124	27	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5,6a]C)(CCCH)	C(C[6a]C[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5,6a]C)(CCCH){1|C<4>,1|S<2>,3|C<3>}	113.4050	0.733	2	113.4050	0.537	2	112.7400	2.043	6	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]C)(CCCH)	C(C[6a]C[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[5,6a]C)(CCCH){1|C<4>,3|C<3>}	112.4075	1.669	4	112.4075	2.785	4	112.7400	2.043	6	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-3:C-4:	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]N[6a]N)(CCCH)	C(C[6a]C[5a,6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]N[6a]N)(CCCH){1|N<2>,3|C<3>}	113.5370	2.090	2	113.5370	4.369	2	113.5370	4.369	2	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	114.0945	0.514	2	114.0945	0.264	2	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.7000	2.546	2	111.7000	6.480	2	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(CCCH){1|C<3>,2|C<4>,3|H<1>}	113.0820	0.669	12	112.6075	1.369	20	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(CCCH){1|O<1>,1|O<2>,3|C<3>}	111.8958	1.431	8	112.6075	1.369	20	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,3|C<4>}	111.3820	2.105	4	111.5667	3.139	6	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[5,6])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.9360	1.413	2	111.5667	3.139	6	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	111.3065	0.606	2	111.3065	0.367	2	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.1120	0.638	2	111.8992	1.029	6	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(CCCH){1|Nb<5>,1|C<4>,1|H<1>,2|C<3>}	112.2927	0.980	4	111.8992	1.029	6	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH){1|H<1>,1|N<3>,2|C<3>}	110.9543	0.638	6	111.0671	1.955	18	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH){1|H<1>,1|S<2>,3|C<3>}	111.7237	2.594	4	111.0671	1.955	18	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ni<5>,1|H<1>,3|C<3>}	110.1035	0.564	4	111.0671	1.955	18	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CCCH){1|Zn<4>,1|H<1>,3|C<3>}	111.5430	1.102	4	111.0671	1.955	18	111.8992	2.196	56	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[6a,6a]C[5,6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[5])(CCCH)	C(C[6a]C[6a,6a]C[5,6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[5])(CCCH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	110.6470	1.767	3	110.6470	3.123	3	110.6470	3.123	3	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.9172	1.833	16	111.9172	3.358	16	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]O)(CCCH){1|H<1>,1|O<2>,3|C<3>}	113.4343	1.075	3	113.4343	1.155	3	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,4|C<3>}	112.2705	5.320	2	112.2705	28.298	2	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	113.2730	1.698	2	112.9540	1.102	4	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCCH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	112.6350	0.123	2	112.9540	1.102	4	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	112.0540	2.850	2	112.1458	3.253	12	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){1|H<1>,1|N<3>,3|C<3>}	112.1280	1.170	2	112.1458	3.253	12	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	112.1732	1.937	8	112.1458	3.253	12	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCCH){1|H<1>,1|O<2>,3|C<3>}	112.3816	2.175	8	112.3816	4.730	8	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCCH){1|H<1>,3|C<3>}	111.8157	1.423	12	111.8157	2.025	12	112.1742	3.315	57	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CAlHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CAlHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	113.1380	0.000	1	113.1380	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CAlHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CAlHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,3|C<4>}	113.7380	0.000	1	113.7380	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CBHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	114.5640	0.000	1	114.5640	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CBrHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	112.5510	0.000	1	112.5510	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0760	0.000	1	112.0760	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	109.4755	1.305	2	109.4755	1.702	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1123	0.891	6	111.1123	0.795	6	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|N<2>,2|H<1>}	109.6265	2.005	2	109.6265	4.019	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCCH){3|C<3>}	112.5660	0.000	1	112.5660	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	110.8050	0.000	1	110.8050	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCH){2|C<3>}	113.0280	0.000	1	113.0280	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	110.1047	0.678	4	111.0458	4.773	5	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	114.8100	0.000	1	111.0458	4.773	5	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	112.2740	0.395	2	112.2740	0.156	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>,3|C<4>}	111.3960	0.000	1	111.3960	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	110.1045	0.387	2	112.8010	4.741	7	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	113.7307	1.857	3	112.8010	4.741	7	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	114.1030	0.935	2	112.8010	4.741	7	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	109.9360	0.000	1	109.9360	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.3310	1.440	3	111.2788	1.830	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2696	1.383	17	111.2788	1.830	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0735	2.162	8	112.0735	4.673	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0495	1.210	6	112.0495	1.464	6	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHP)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.7540	0.000	1	110.7540	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]CH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0070	0.000	1	111.0070	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.4045	0.175	2	109.4045	0.031	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4425	0.474	2	113.4425	0.225	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CC)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CC)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8580	0.000	1	110.8580	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.3710	0.000	1	112.3710	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2745	1.855	2	111.2745	3.440	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	110.4665	0.006	2	110.4665	0.000	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|H<1>}	112.0080	0.000	1	112.0080	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1500	0.000	1	112.1500	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.8440	0.613	3	113.8440	0.376	3	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|H<1>,1|O<2>}	114.4513	0.353	6	114.2419	0.161	11	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	113.9906	0.319	5	114.2419	0.161	11	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	109.9240	0.000	1	109.9240	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	112.1915	0.094	2	112.1915	0.009	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CClCH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8100	0.168	2	111.8100	0.028	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]B[5a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]B[5a]C[6a])(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	112.0172	2.546	4	112.0172	6.482	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]B[6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]B[6a]C[6a])(C[6a]C[6a]H)(CCCH){1|N<3>,2|C<3>,2|C<4>}	112.0331	1.437	12	111.9482	1.309	43	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]B[6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]B[6a]C[6a])(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	111.9154	1.035	31	111.9482	1.309	43	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[3,3]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[3,3]C[6a])(C[6a]C[6a]H)(CCCH){1|Nb<8>,1|C<3>,2|C<4>,2|N<3>}	112.4068	0.487	4	112.4068	0.237	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[4,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[4,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.4825	0.437	4	111.9664	1.299	14	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[4,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[4,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	112.1599	1.291	10	111.9664	1.299	14	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[4,6a]O)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[4,6a]O)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.7788	2.319	4	111.7788	5.377	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|O<2>}	114.0110	1.000	2	114.0110	1.000	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.9755	2.575	2	111.7935	2.557	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	111.5830	1.138	2	111.7935	2.557	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.8077	1.809	4	111.7935	2.557	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CCCH){1|H<1>,2|C<3>}	111.4270	0.871	2	111.4270	0.759	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6,6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6,6a]H)(CCCH){1|O<2>,2|C<3>}	112.1805	1.319	4	112.1805	1.741	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|O<2>}	112.7770	1.002	4	111.7199	18.167	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]O)(CCCH){1|O<2>,2|C<3>}	110.6628	6.197	4	111.7199	18.167	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|S<2>}	111.3440	0.457	2	112.4807	3.730	18	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.6227	2.005	16	112.4807	3.730	18	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH){1|C<3>,1|N<2>,1|O<2>,2|C<4>}	111.5058	1.476	4	111.7817	1.871	12	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH){1|N<3>,2|C<3>,2|C<4>}	111.9196	1.393	8	111.7817	1.871	12	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6,6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|O<2>}	112.2095	1.563	2	112.2095	2.444	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Br)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Br)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.8370	1.812	2	111.8370	3.282	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.3120	0.880	2	111.3120	0.774	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.4840	2.776	2	111.4840	7.707	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.1510	1.958	86	112.1738	3.741	92	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.5007	1.664	6	112.1738	3.741	92	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.7675	1.950	6	111.9359	2.697	14	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|O<2>}	112.1270	1.741	2	111.9359	2.697	14	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH){1|H<1>,2|C<3>}	112.8255	2.443	2	111.9359	2.697	14	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH){1|O<2>,2|C<3>}	111.6480	1.276	4	111.9359	2.697	14	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.5367	1.320	6	111.5367	1.741	6	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCCH){1|O<2>,2|C<3>}	112.0403	1.308	4	112.0403	1.712	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH){1|C<4>,2|C<3>}	112.0785	0.626	2	112.0785	0.392	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]N)(CCCH){1|C<4>,2|C<3>}	113.4735	2.276	2	113.4735	5.181	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(CCCH){1|H<1>,4|C<3>}	112.2745	0.252	2	112.2745	0.064	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<3>,1|H<1>}	111.9851	1.304	11	111.6807	2.257	45	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<4>,2|C<3>}	111.3765	0.428	2	111.6807	2.257	45	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	111.5951	1.613	32	111.6807	2.257	45	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCCH){2|C<3>}	111.0250	0.549	2	111.0250	0.301	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	111.5242	1.639	4	111.4675	1.322	24	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.4562	1.084	20	111.4675	1.322	24	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|Al<3>,1|C<4>,3|C<3>}	111.8698	1.192	5	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|Al<4>,1|C<4>,3|C<3>}	111.3915	0.298	8	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.7472	1.428	1609	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,4|C<3>}	112.2138	2.725	4	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|Co<7>,1|C<4>,3|C<3>}	111.6485	0.244	4	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|Fe<7>,1|C<4>,3|C<3>}	111.4480	0.028	2	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,4|C<3>}	111.4715	2.898	2	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|N<2>,2|C<3>,2|C<4>}	111.5435	1.241	15	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|Sn<2>,1|C<4>,3|C<3>}	112.0021	0.927	8	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	111.7784	1.540	659	111.7548	2.121	2316	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)2(CCCH){2|C<4>,5|C<3>}	114.4580	0.486	2	114.4580	0.237	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Al)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Al)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	112.0303	0.931	11	112.0303	0.866	11	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.2297	1.540	12	111.7601	1.807	60	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.8926	1.274	48	111.7601	1.807	60	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.9614	0.985	24	111.9614	0.969	24	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	111.7889	1.105	20	111.7889	1.220	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B[6])(C[6a]C[6a]H)(CCCH){1|N<3>,2|C<3>,3|C<4>}	112.2071	1.427	8	112.1813	1.530	16	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]B[6])(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	112.1555	1.113	8	112.1813	1.530	16	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<3>,1|C<4>}	111.1463	1.536	4	111.1463	2.361	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.0453	1.776	32	111.8175	1.828	195	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	111.4852	1.134	4	111.8175	1.828	195	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.4626	1.134	10	111.8175	1.828	195	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.7978	1.337	123	111.8175	1.828	195	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.8876	0.789	20	111.8175	1.828	195	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<4>,2|C<3>}	111.4110	0.613	4	111.8175	1.828	195	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){3|C<3>}	111.9330	2.499	2	111.8175	1.828	195	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CCCH){1|Co<9>,1|C<3>,2|C<4>,2|H<1>}	111.7155	2.153	4	111.7155	4.637	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	111.5515	1.591	4	111.4091	1.151	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	111.4465	1.103	8	111.4091	1.151	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH){1|Fe<10>,1|C<3>,4|C<4>}	111.1472	1.153	4	111.4091	1.151	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH){1|O<2>,2|H<1>,3|C<3>}	111.4540	0.680	4	111.4091	1.151	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	111.6658	0.806	8	111.7628	2.454	139	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.5879	1.064	8	111.7628	2.454	139	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	111.8533	1.573	8	111.7628	2.454	139	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH){1|N<3>,2|C<3>,2|C<4>}	111.8045	1.652	95	111.7628	2.454	139	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH){1|O<2>,2|H<1>,3|C<3>}	111.1160	1.465	8	111.7628	2.454	139	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH){1|Se<2>,2|C<3>,2|C<4>}	112.2720	2.509	4	111.7628	2.454	139	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCCH){3|C<3>,3|H<1>}	111.8409	1.382	8	111.7628	2.454	139	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.5048	1.635	4	111.7518	1.755	16	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.5008	1.179	12	111.7518	1.755	16	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[3])(C[6a]C[6a]H)(CCCH){1|Ge<4>,1|C<3>,1|S<2>,3|C<4>}	111.6236	1.207	8	111.6236	1.456	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<3>,3|C<4>}	111.6343	0.568	4	111.6343	0.322	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[5])(C[6a]C[6a]H)(CCCH){1|C<3>,5|C<4>}	111.6953	0.631	4	111.6379	3.219	16	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	111.6187	2.069	12	111.6379	3.219	16	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ge[6])(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<3>,3|C<4>}	111.4630	0.566	4	111.4630	0.320	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCH){1|C<3>,2|C<4>}	110.8770	1.043	4	110.8770	1.087	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|Br<1>,1|C<3>,1|C<4>}	111.6343	1.732	12	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<2>,1|C<3>,1|C<4>}	111.4243	1.763	28	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.7962	1.349	14587	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|I<1>}	112.3880	2.086	4	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|N<3>}	111.6481	1.836	8	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|P<3>}	111.4018	0.895	8	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|S<4>}	111.6845	2.354	4	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.8575	1.498	16	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|C<4>}	111.6706	1.419	54	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	111.9223	1.402	74	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<4>,2|C<3>}	111.9570	1.679	34	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|H<1>,2|C<3>}	111.4043	1.473	18	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|Si<4>,1|C<3>,1|C<4>}	111.4130	1.433	4	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){2|Br<1>,1|C<3>}	111.7500	0.629	2	111.7953	1.827	14853	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|Br<1>,1|C<3>,1|C<4>}	111.5854	1.840	40	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	111.1100	3.192	2	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|Br<1>,2|C<3>}	110.9730	3.530	2	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.7941	1.593	854	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|I<1>}	111.6873	1.092	15	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|N<3>}	110.9914	1.203	12	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|N<4>}	111.1807	1.725	36	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|O<2>}	111.5850	1.424	2	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|P<4>}	111.7014	1.713	24	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|N<2>}	111.5545	2.652	2	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.3868	0.467	6	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	112.0641	1.994	40	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<4>,2|C<3>}	111.0615	1.083	14	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|Cl<1>,1|C<3>,1|C<4>}	111.6837	2.106	76	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|H<1>,2|C<3>}	112.2908	1.829	22	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|O<2>,2|C<3>}	111.5465	2.293	2	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){3|C<3>}	111.6965	2.401	2	111.7525	2.747	1151	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH){1|C<2>,1|C<3>,1|C<4>}	111.3599	1.329	16	111.8352	3.073	536	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.7747	1.265	122	111.8352	3.073	536	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.3618	2.498	4	111.8352	3.073	536	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH){1|C<3>,2|C<4>}	111.9590	2.007	332	111.8352	3.073	536	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH){1|C<3>,2|H<1>}	111.4610	0.934	58	111.8352	3.073	536	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CCCH){1|C<4>,2|C<3>}	111.2078	0.937	4	111.8352	3.073	536	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|C<4>}	111.3912	1.610	167	111.3998	2.641	169	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|Se<2>,1|C<3>,1|H<1>}	112.1205	3.525	2	111.3998	2.641	169	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<2>,1|C<3>,1|H<1>}	111.9283	2.074	18	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.9890	1.703	8	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	112.1577	1.592	18	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|S<4>}	111.9225	2.958	2	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|C<2>}	110.3372	0.122	6	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|C<4>}	111.9306	1.835	1132	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2315	1.876	249	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<4>,2|C<3>}	112.1115	1.266	2	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	112.0832	2.334	4	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|Pd<4>,1|C<3>,1|H<1>}	111.9262	1.746	4	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|Pt<5>,1|C<3>,1|H<1>}	112.2311	1.252	8	111.9811	3.379	1451	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Mg)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Mg)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	112.2570	0.612	4	112.2570	0.375	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	113.8455	0.421	2	113.9702	5.107	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N)2(CCCH){1|C<3>,2|C<4>}	114.0950	3.883	2	113.9702	5.107	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	111.9755	1.673	4	111.7055	1.991	52	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH){1|Nb<6>,1|C<3>,1|H<1>,2|C<4>}	111.5023	0.999	4	111.7055	1.991	52	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH){1|Nb<7>,1|C<3>,1|H<1>,2|C<4>}	111.6321	1.256	20	111.7055	1.991	52	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH){1|Nb<8>,1|C<3>,1|H<1>,2|C<4>}	111.9303	1.660	12	111.7055	1.991	52	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH){2|Nb<11>,1|C<3>,1|C<4>,1|H<1>}	111.6623	1.952	8	111.7055	1.991	52	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[3])(C[6a]C[6a]H)(CCCH){2|Si<5>,1|C<3>,1|C<4>,1|H<1>}	111.4180	0.750	4	111.7055	1.991	52	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<3>,1|C<4>,1|H<1>,1|P<3>}	111.9659	0.793	8	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	112.3036	1.842	16	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.5185	1.203	4	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|P<5>}	111.1595	1.090	4	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	111.5377	1.455	20	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|P<3>}	111.9329	1.558	8	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|P<3>,1|P<4>}	111.1664	0.541	8	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|P<3>}	111.7689	0.714	15	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|P<4>}	111.4280	1.040	4	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|P<5>}	111.4907	0.770	4	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|P<3>,2|C<3>}	111.6194	1.709	23	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ga<2>,1|C<4>,1|H<1>,2|C<3>}	111.9553	1.584	8	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ga<3>,1|C<4>,1|H<1>,2|C<3>}	112.4295	1.520	80	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ga<4>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.6480	0.971	3	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ga<4>,1|C<4>,1|H<1>,2|C<3>}	111.8626	1.580	20	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ga<5>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	111.3687	1.513	15	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ge<2>,1|C<3>,1|C<4>,1|H<1>,1|P<3>}	111.5523	1.149	4	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ge<2>,1|C<4>,1|H<1>,2|C<3>}	111.7892	1.307	16	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ge<2>,1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	111.7140	1.206	12	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.7114	1.039	11	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<4>,1|H<1>,2|C<3>}	111.5854	1.463	16	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Ge<4>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.3525	1.665	12	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|In<3>,1|C<4>,1|H<1>,2|C<3>}	111.9110	1.759	20	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|In<4>,1|C<4>,1|H<1>,2|C<3>}	111.6115	1.471	39	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|In<5>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	111.6584	1.362	16	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Nb<7>,1|C<4>,1|H<1>,2|C<3>}	111.1718	2.511	4	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Si<3>,1|C<4>,1|H<1>,2|C<3>}	111.4129	0.563	8	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Si<3>,1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	111.1293	0.530	14	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<4>,1|H<1>,2|C<3>}	111.4061	1.211	48	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){1|Si<5>,1|C<4>,1|H<1>,2|C<3>}	111.2685	1.136	24	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){2|As<3>,1|C<3>,1|C<4>,1|H<1>}	111.9990	0.353	4	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CCCH){2|Si<4>,1|C<3>,1|C<4>,1|H<1>}	111.3109	0.601	8	111.7312	1.961	496	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(CCCH){1|C<4>,2|C<3>,2|H<1>}	113.7685	0.843	4	113.7685	0.711	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.2593	2.519	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<3>,1|H<1>,2|C<4>}	111.4908	0.987	144	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	111.4627	1.054	46	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<3>,1|H<1>,2|C<4>}	111.5737	0.603	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	111.5849	1.475	16	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	111.4031	1.163	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	111.1837	1.851	12	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	111.5318	1.364	111	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|P<3>,2|C<4>}	111.4540	0.822	63	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|P<4>,2|C<4>}	111.5993	1.254	42	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,3|C<4>}	111.6689	1.212	161	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	111.3813	1.359	256	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	112.1137	2.339	16	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|P<2>,2|C<3>}	111.7524	1.420	80	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|P<3>,2|C<3>}	111.5526	1.268	88	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|P<4>,2|C<3>}	111.8034	1.738	28	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|S<3>,2|C<3>}	111.1550	1.451	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.5886	1.392	6159	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|N<2>,3|C<3>}	111.1496	0.977	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|O<2>,3|C<3>}	111.6505	1.708	28	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,2|C<3>,2|H<1>}	111.4310	0.983	22	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,4|C<3>}	110.9213	1.614	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<2>,1|C<4>,1|H<1>,2|C<3>}	111.6335	0.327	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<3>,1|C<3>,1|H<1>,2|C<4>}	111.7410	1.578	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<3>,1|C<4>,1|H<1>,2|C<3>}	111.8053	1.430	317	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<4>,1|C<3>,1|H<1>,2|C<4>}	111.7468	1.111	16	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<4>,1|C<4>,1|H<1>,2|C<3>}	111.7541	1.376	171	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<4>,1|Li<4>,1|C<3>,1|H<1>,2|C<4>}	111.6148	0.946	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<5>,1|C<4>,1|H<1>,2|C<3>}	111.5729	1.309	45	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ga<6>,1|C<4>,1|H<1>,2|C<3>}	112.2022	1.325	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ge<2>,1|C<4>,1|H<1>,2|C<3>}	111.6860	1.624	30	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ge<2>,1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	111.4232	1.028	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.2355	1.750	12	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<4>,1|H<1>,2|C<3>}	111.2677	1.124	36	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	111.5836	2.073	32	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ge<4>,1|C<4>,1|H<1>,2|C<3>}	111.7510	0.691	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Ge<5>,1|C<4>,1|H<1>,2|C<3>}	111.8186	1.810	16	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	111.4611	1.218	1801	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|In<2>,1|C<4>,1|H<1>,2|C<3>}	111.9030	1.419	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|In<4>,1|C<4>,1|H<1>,2|C<3>}	111.6278	1.331	28	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|In<5>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.4793	2.164	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|In<5>,1|C<4>,1|H<1>,2|C<3>}	111.7459	0.994	19	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|In<6>,1|C<4>,1|H<1>,2|C<3>}	111.3465	1.496	12	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Nb<5>,1|C<4>,1|H<1>,2|C<3>}	112.1795	1.451	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Nb<6>,1|C<4>,1|H<1>,2|C<3>}	111.4545	1.426	62	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Nb<7>,1|C<4>,1|H<1>,2|C<3>}	111.3088	1.989	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<3>,2|C<4>}	111.7757	1.996	24	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Os<9>,1|H<1>,3|C<3>}	111.7640	2.649	2	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	112.0468	2.293	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Se<2>,1|C<4>,1|H<1>,2|C<3>}	111.0273	1.193	12	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<3>,1|H<1>,2|C<4>}	111.4820	0.594	8	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<4>,1|H<1>,2|C<3>}	111.5124	1.397	43	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Si<5>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.6677	1.621	4	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|Si<5>,1|C<3>,1|H<1>,2|C<4>}	111.4677	1.432	12	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	111.5192	1.221	12	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	111.1583	1.256	10	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){5|C<3>}	111.7902	1.068	12	111.5672	1.842	10104	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|As<2>,1|C<4>,1|H<1>,2|C<3>}	111.1475	1.260	8	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	111.7399	1.420	948	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|B<3>,1|H<1>,3|C<3>}	111.5990	3.294	2	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|B<3>,2|C<3>,2|C<4>}	111.5950	1.456	15	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	111.5693	1.043	12	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	110.7230	0.649	2	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	111.1879	1.503	8	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	111.2473	1.113	20	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.5108	1.135	128	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<4>,1|H<1>,2|C<3>}	111.3870	0.895	4	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|N<2>,2|C<3>,2|H<1>}	111.2438	1.027	4	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|Se<3>,1|C<4>,1|H<1>,2|C<3>}	111.1788	1.463	4	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|Si<3>,1|C<4>,1|H<1>,2|C<3>}	111.7285	1.290	32	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){2|Br<1>,1|N<2>,2|C<3>}	111.2135	1.019	2	111.6878	1.903	1189	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[5,6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[5,6a]H)(CCCH){1|H<1>,1|S<4>,3|C<3>}	112.0127	1.819	8	112.0127	3.309	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|As<2>,1|As<3>,1|C<3>,1|C<4>,1|H<1>}	111.0061	1.126	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|As<2>,1|C<4>,1|H<1>,2|C<3>}	111.5496	0.840	7	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|As<3>,1|C<4>,1|H<1>,2|C<3>}	111.7533	1.575	7	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<3>,1|H<1>,2|C<4>}	111.6723	1.984	12	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	111.8320	1.317	24	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	111.5527	1.140	64	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	111.4897	1.825	12	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|P<2>,1|P<3>}	110.9702	0.899	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|P<3>}	111.7385	0.585	4	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,3|C<4>}	111.1788	1.160	4	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|P<3>,2|C<3>}	110.9224	0.937	20	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.4359	1.157	103	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ga<2>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.3401	1.277	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ga<2>,1|C<4>,1|H<1>,2|C<3>}	111.7163	0.726	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ga<3>,1|C<4>,1|H<1>,2|C<3>}	111.7842	1.062	94	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ga<4>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.5080	2.713	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ga<4>,1|C<4>,1|H<1>,2|C<3>}	111.7483	1.151	405	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ga<5>,1|C<4>,1|H<1>,2|C<3>}	112.4479	2.478	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ge<2>,1|C<3>,1|H<1>,2|C<4>}	110.9663	1.116	4	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ge<2>,1|C<4>,1|H<1>,2|C<3>}	111.5531	1.087	59	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<3>,1|H<1>,2|C<4>}	111.7142	1.805	4	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<4>,1|H<1>,2|C<3>}	111.6269	1.064	343	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Ge<4>,1|C<4>,1|H<1>,2|C<3>}	111.5855	1.160	165	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	111.5287	1.344	111	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|H<1>,4|C<3>}	111.4035	1.339	2	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|In<2>,1|C<3>,1|C<4>,1|H<1>,1|P<4>}	111.6906	1.765	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|In<2>,1|C<4>,1|H<1>,2|C<3>}	111.7559	0.620	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|In<3>,1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	111.6776	1.138	16	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|In<4>,1|C<4>,1|H<1>,2|C<3>}	111.8479	1.347	114	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|In<5>,1|C<4>,1|H<1>,2|C<3>}	112.2055	1.451	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Nb<4>,1|C<4>,1|H<1>,2|C<3>}	111.5590	1.048	28	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Nb<5>,1|C<4>,1|H<1>,2|C<3>}	111.7722	1.011	155	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Nb<6>,1|C<4>,1|H<1>,2|C<3>}	111.7935	1.091	118	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Nb<7>,1|C<4>,1|H<1>,2|C<3>}	111.8848	0.984	40	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Nb<8>,1|C<4>,1|H<1>,2|C<3>}	111.5262	0.850	16	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Nb<9>,1|C<4>,1|H<1>,2|C<3>}	111.9394	1.063	16	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Si<2>,1|C<4>,1|H<1>,2|C<3>}	111.5593	0.890	8	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Si<3>,1|C<4>,1|H<1>,2|C<3>}	111.7553	0.877	24	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<3>,1|H<1>,2|C<4>}	111.3345	1.003	4	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<4>,1|H<1>,2|C<3>}	111.5516	0.937	306	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){1|Si<5>,1|C<4>,1|H<1>,2|C<3>}	111.4593	1.137	31	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){2|As<3>,1|C<3>,1|C<4>,1|H<1>}	111.5344	0.545	16	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	111.7133	1.259	4	111.6499	1.283	2412	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	111.6676	1.189	35	111.7744	1.443	134	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.8310	1.329	51	111.7744	1.443	134	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<4>,1|H<1>,2|C<3>}	111.7763	0.952	16	111.7744	1.443	134	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCH){1|Si<3>,1|C<4>,1|H<1>,2|C<3>}	111.7999	1.154	32	111.7744	1.443	134	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	112.3208	1.849	12	112.2471	2.593	18	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.0995	1.120	6	112.2471	2.593	18	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]O)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]O)2(CCCH){1|C<3>,1|H<1>,1|I<1>}	112.1550	0.208	2	112.1550	0.043	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[3])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|P<3>}	111.8665	1.981	12	111.8665	3.924	12	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<3>,4|C<4>}	111.3381	2.620	12	111.5157	3.032	36	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH){1|C<3>,5|C<4>}	111.5507	1.792	4	111.5157	3.032	36	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH){1|O<1>,2|C<4>,3|C<3>}	111.4707	1.415	4	111.5157	3.032	36	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<4>,3|C<3>}	111.7836	0.871	8	111.5157	3.032	36	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CCCH){2|C<3>,4|C<4>}	111.5190	1.117	8	111.5157	3.032	36	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,4|C<4>}	111.4232	1.446	4	111.3618	1.480	11	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CCCH){3|C<3>,3|C<4>}	111.3267	1.191	7	111.3618	1.480	11	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.6610	1.814	2	112.6610	3.292	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.3003	1.762	8	112.1709	2.389	32	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	112.1277	1.506	24	112.1709	2.389	32	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.6615	1.541	20	111.6615	2.374	20	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.8281	1.380	110	111.8281	1.903	110	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,4|C<3>}	111.4205	2.265	4	111.7252	1.982	39	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH){1|Cl<1>,2|Si<4>,1|C<3>,2|C<4>}	111.9256	1.559	8	111.7252	1.982	39	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH){1|Si<3>,1|Si<4>,2|C<3>,2|C<4>}	111.5210	1.418	8	111.7252	1.982	39	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH){2|Si<4>,1|C<3>,2|C<4>}	112.3208	2.284	4	111.7252	1.982	39	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[3])(C[6a]C[6a]H)(CCCH){2|Si<4>,2|C<3>,2|C<4>}	111.6497	0.873	15	111.7252	1.982	39	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[4])(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<4>,3|C<3>}	111.8526	0.857	8	111.8519	0.876	12	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[4])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[4])(C[6a]C[6a]H)(CCCH){3|C<3>,3|C<4>}	111.8505	1.224	4	111.8519	0.876	12	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Si[5])(C[6a]C[6a]H)(CCCH){2|C<3>,2|C<4>,2|N<3>}	111.9215	2.580	8	111.9215	6.655	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Sn)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Sn)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.9821	1.709	105	111.9821	2.920	105	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Te)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Te)(C[6a]C[6a]H)(CCCH){1|C<3>,2|C<4>}	111.6756	1.095	7	111.6756	1.200	7	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[5,5]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[5,5]C[6a])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|P<3>,2|C<4>}	111.5030	1.010	4	111.4714	0.905	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[5,5]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[5,5]C[6a])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<3>,1|H<1>,2|C<4>}	111.4398	1.043	4	111.4714	0.905	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[5,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[5,6]C[6a])(C[6a]C[6a]H)(CCCH){1|Si<4>,1|C<4>,1|H<1>,2|C<3>}	111.2215	2.118	4	111.2215	4.486	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	111.3738	1.102	4	111.5366	0.957	83	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,3|C<4>}	111.9334	1.456	12	111.5366	0.957	83	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|P<3>,2|C<3>}	111.0298	0.734	16	111.5366	0.957	83	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH){1|Ge<3>,1|C<4>,1|H<1>,2|C<3>}	111.7369	1.045	16	111.5366	0.957	83	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	111.5592	0.773	35	111.5366	0.957	83	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH){1|C<3>,1|H<1>}	113.3500	1.423	6	113.3500	2.024	6	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(CCCH){1|C<3>,2|H<1>}	112.4430	2.725	2	112.4430	7.427	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]O)2(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]N[6a]O)2(CCCH){1|C<3>,2|H<1>}	112.0652	1.024	4	112.0652	1.050	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CCCH){1|C<3>,5|C<4>}	111.0658	1.516	6	111.2524	1.489	10	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CCCH){3|C<3>,3|C<4>}	111.5323	0.680	4	111.2524	1.489	10	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]P[5,6]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]P[5,6]C[6a])(C[6a]C[6a]H)(CCCH){1|B<4>,1|C<3>,4|C<4>}	111.5272	3.336	4	111.5272	11.129	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]Si[4,4]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]Si[4,4]C[6a])(C[6a]C[6a]H)(CCCH){2|Si<4>,2|C<3>,2|C<4>}	111.6301	0.801	8	111.6301	0.642	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]Si[4x4]C[6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]Si[4x4]C[6a])(C[6a]C[6a]H)(CCCH){1|Si<4>,2|Si<3>,1|C<3>,2|C<4>}	111.6864	1.997	8	111.6864	3.988	8	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2938	0.916	4	114.2938	0.839	4	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>}	113.5690	0.000	1	113.5690	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	114.3280	0.000	1	114.3280	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6670	0.000	1	113.6670	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHP)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2220	0.000	1	111.2220	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	112.8010	0.000	1	112.8010	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.9340	0.000	1	109.9340	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHOP)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHOP)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2060	0.000	1	112.2060	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[6a]HH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2230	0.000	1	114.2230	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNiOO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CNiOO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	111.6110	0.037	2	111.6110	0.001	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPbHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CPbHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|C<4>,3|C<3>}	111.1820	4.216	2	111.1820	17.773	2	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPtHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CPtHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	113.6590	0.000	1	113.6590	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPtHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CPtHH)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	115.9830	0.000	1	115.9830	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CRuOO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CRuOO)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	112.0630	0.000	1	112.0630	0.000	1	111.7231	1.965	36425	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCCH){1|N<3>,2|O<1>}	111.8648	1.528	4	111.8648	2.334	4	111.8648	2.334	4	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCCH)	C(C[6a]N[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	112.0602	2.050	4	112.0602	4.202	4	111.8224	2.818	8	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]N[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]H)(CCCH)	C(C[6a]N[5a,6a]C[6a])(CH3)2(H)	C(CC[6a]CH)(H)3	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]H)(CCCH){1|H<1>,1|N<2>,2|C<3>}	111.5845	1.491	4	111.5845	2.223	4	111.8224	2.818	8	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHI)(H)	C(CC[6a]CH)(H)2(I)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHI)(H)	C(CC[6a]CH)(H)2(I)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5680	0.000	1	113.5680	0.000	1	113.5680	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(O)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO)	C(C[6a]C[6a]2)(CF3)2(O)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO){1|C<3>,2|H<1>}	109.2845	1.345	6	109.2845	1.809	6	109.6606	5.139	14	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(O)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)2(O)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9426	2.835	8	109.9426	8.039	8	109.6606	5.139	14	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NC3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NC3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	112.5780	0.764	2	112.5780	0.583	2	112.4071	1.828	11	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	112.3691	1.484	9	112.3691	2.203	9	112.4071	1.828	11	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NC3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NC3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	115.3540	0.000	1	115.3540	0.000	1	113.7788	2.143	256	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NC3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NC3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.2843	0.082	3	113.2843	0.007	3	113.7788	2.143	256	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	115.2383	1.069	7	115.2383	1.142	7	113.7788	2.143	256	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]F)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]F)2(CCHN){1|C<3>,2|F<1>}	115.7095	1.736	2	115.7095	3.014	2	113.7788	2.143	256	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|C<4>}	116.2700	0.000	1	116.2037	0.386	3	113.7788	2.143	256	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	116.1705	0.875	2	116.2037	0.386	3	113.7788	2.143	256	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CH3)(NH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6894	1.433	240	113.6894	2.053	240	113.7788	2.143	256	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:P-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(PO3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(CH3)(PO3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHP){1|H<1>,2|C<3>}	113.3750	0.000	1	113.3750	0.000	1	113.3750	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C(CC[6a]C[3]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(H)	C(CC[6a]C[3]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]CH){1|C<3>,1|C<4>,1|H<1>}	111.6150	0.792	2	111.6150	0.627	2	111.6150	0.627	2	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:F-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]N[6]2H)(CH3)(F)	C(CC[6a]C[6]F)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CF)	C(C[6a]C[6a]2)(C[6]N[6]2H)(CH3)(F)	C(CC[6a]C[6]F)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CF){1|C<3>,2|H<1>}	112.8100	0.000	1	112.8100	0.000	1	112.8100	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	113.9090	0.000	1	113.9090	0.000	1	112.2470	4.947	5	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.8315	2.333	4	111.8315	5.445	4	112.2470	4.947	5	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:Ge-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(GeC3)(CH3)(H)	C(CC[6a]GeH)(H)3	C[6a](C[6a]C[6a]H)2(CGeCH)	C(C[6a]C[6a]2)(GeC3)(CH3)(H)	C(CC[6a]GeH)(H)3	C[6a](C[6a]C[6a]H)2(CGeCH){1|C<3>,1|F<1>,1|H<1>}	113.8770	0.000	1	113.8770	0.000	1	113.8770	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	112.3245	0.091	2	112.3245	0.008	2	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NC[6]HH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NC[6]HH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	115.1115	0.006	2	115.1115	0.000	2	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NCoHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NCoHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	113.3427	3.166	3	113.3427	10.023	3	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NIrHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ir)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NIrHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ir)(CCHN){2|H<1>,3|C<3>}	112.8750	1.119	3	112.8750	1.251	3	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pd)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pd)(CCHN){2|H<1>,3|C<3>}	110.0439	0.751	50	110.0439	0.564	50	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	113.7446	2.105	5	113.7446	4.433	5	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pd)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pd)(CCHN){2|H<1>,3|C<3>}	111.8153	1.543	3	111.8153	2.382	3	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NPtCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pt)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NPtCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pt)(CCHN){2|H<1>,3|C<3>}	110.0314	1.300	14	110.0314	1.691	14	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NPtHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NPtHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	113.3430	3.096	2	113.3430	9.583	2	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NRu2H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ru)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NRu2H)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ru)(CCHN){2|H<1>,3|C<3>}	117.3300	8.299	2	117.3300	68.867	2	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NRuHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ru)(CCHN)	C(C[6a]C[6a,6a]C[6a])(NRuHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Ru)(CCHN){2|H<1>,3|C<3>}	112.1340	0.903	7	112.1340	0.815	7	111.0388	4.791	93	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NAlHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NAlHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.1710	0.000	1	113.1710	0.000	1	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NBHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NBHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4970	0.000	1	111.4970	0.000	1	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.1740	0.417	2	111.1740	0.174	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,1|C<4>,1|H<1>}	112.0830	0.000	1	112.5828	0.506	4	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|C<4>}	113.0865	0.709	2	112.5828	0.506	4	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	112.0750	0.000	1	112.5828	0.506	4	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.9216	0.835	9	112.9216	0.698	9	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCHP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCHP)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.5252	1.316	4	114.5252	1.733	4	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[5]HH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[5]HH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8287	1.273	4	112.8287	1.619	4	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]HH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6]HH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.8560	0.621	4	112.8560	0.386	4	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6]IrH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6]IrH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.8095	0.342	2	114.8095	0.117	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCoHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCoHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.3227	0.328	3	110.3227	0.108	3	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCuCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NCuCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	112.1170	0.000	1	112.1170	0.000	1	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCuHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCuHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7471	1.515	8	112.7471	2.295	8	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NIrCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NIrCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0555	1.609	2	112.0555	2.588	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NLi2C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NLi2C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.9533	1.321	11	108.9533	1.744	11	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NLi2P)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NLi2P)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.2775	1.180	2	109.2775	1.393	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NMg2C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NMg2C)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.6640	2.061	2	110.6640	4.246	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NNiCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NNiCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	116.1930	3.018	2	116.1930	9.108	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NNiCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NNiCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0151	0.669	8	112.0151	0.448	8	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Pd)(CCHN)	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Pd)(CCHN){1|H<1>,2|C<3>}	110.9552	2.836	5	110.9552	8.041	5	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	113.1009	1.133	12	113.1009	1.283	12	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]Pd)(CCHN)	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]Pd)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	110.4882	1.178	5	110.4882	1.387	5	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(CCHN)	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(CCHN){1|C<3>,1|C<4>,1|H<1>}	111.2678	0.895	6	111.2678	0.801	6	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NPdCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	111.7006	2.134	34	111.7006	4.552	34	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NPdCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.1930	0.709	3	114.1930	0.503	3	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.5198	1.658	5	113.5198	2.750	5	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NPdHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	113.8792	2.658	56	113.8792	7.066	56	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPtCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NPtCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	109.4815	1.486	2	109.4815	2.207	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPtHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NPtHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.0613	0.555	4	115.0613	0.308	4	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPtHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NPtHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.8801	2.059	11	112.8801	4.240	11	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRhCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NRhCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7810	0.000	1	113.7810	0.000	1	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRhCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NRhCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	112.6650	0.000	1	112.6650	0.000	1	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRuCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NRuCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	114.1160	0.000	1	114.1160	0.000	1	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRuCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NRuCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	116.1660	0.530	3	116.1660	0.281	3	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRuHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NRuHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.5480	0.000	1	109.5480	0.000	1	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NZnCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NZnCC)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.0940	1.144	2	112.0940	1.309	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NZnCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NZnCH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.7705	1.398	2	109.7705	1.954	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NZnHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NZnHH)(CH3)(H)	C(CC[6a]HN)(H)3	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.4105	0.349	2	111.4105	0.122	2	112.5817	5.676	226	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[4]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[4]C[4]2C)(CH3)(H)	C(CC[6a]N[4]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[4]CH)	C(C[6a]C[6a]2)(N[4]C[4]2C)(CH3)(H)	C(CC[6a]N[4]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[4]CH){1|C<3>,2|H<1>}	113.6320	0.000	1	113.6320	0.000	1	113.6320	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2H)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(C[6a]C[6a]2)(N[5]C[5]2H)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	115.7180	0.000	1	115.7180	0.000	1	115.7180	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pt)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pt)(CCHP)	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pt)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Pt)(CCHP){2|H<1>,3|C<3>}	109.9970	0.000	1	109.9970	0.000	1	109.9970	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a,6a]Pd)(C[6a]C[6a]C)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a,6a]Pd)(C[6a]C[6a]C)(CCHP){1|H<1>,2|C<3>}	113.4255	0.751	6	113.4255	0.564	6	113.2805	0.997	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHP){1|C<3>,1|C<4>,1|H<1>}	113.6800	1.135	4	113.6800	1.287	4	113.2805	0.997	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CH3)(H)	C(CC[6a]HP)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(CCHP){1|C<3>,1|C<4>,1|H<1>}	112.0465	0.694	2	112.0465	0.481	2	113.2805	0.997	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]O[6a]H)(CCHS)	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]O[6a]H)(CCHS){1|N<3>,3|C<3>}	115.6110	0.000	1	115.6110	0.000	1	115.6110	0.000	1	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,1|H<1>,1|O<2>}	111.3060	0.000	1	111.3060	0.000	1	114.6407	1.528	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	114.7910	0.564	4	114.7910	0.318	4	114.6407	1.528	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	114.1960	0.000	1	114.1960	0.000	1	114.6407	1.528	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,1|H<1>,1|O<2>}	115.6770	0.000	1	114.7570	1.693	2	114.6407	1.528	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,2|H<1>}	113.8370	0.000	1	114.7570	1.693	2	114.6407	1.528	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C(CC[6a]HS)(H)3	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	115.3770	0.430	4	115.3770	0.185	4	114.6407	1.528	12	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:Si-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiC3)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSiCH)	C(C[6a]C[6a]2)(SiC3)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSiCH){1|C<3>,1|H<1>,1|O<2>}	112.5080	0.000	1	112.5080	0.000	1	112.7528	3.727	5	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:Si-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiC3)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CSiCH)	C(C[6a]C[6a]2)(SiC3)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CSiCH){2|H<1>,3|C<3>}	111.2440	2.106	2	111.2440	4.434	2	112.7528	3.727	5	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:Si-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiC[6a]HH)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CSiCH)	C(C[6a]C[6a]2)(SiC[6a]HH)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CSiCH){1|H<1>,2|C<3>}	113.8640	0.000	1	113.8640	0.000	1	112.7528	3.727	5	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:Si-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiC[6a]HO)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a]H)2(CSiCH)	C(C[6a]C[6a]2)(SiC[6a]HO)(CH3)(H)	C(CC[6a]SiH)(H)3	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	114.9040	0.000	1	114.9040	0.000	1	112.7528	3.727	5	111.7441	2.045	37267	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	2:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HN)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HN)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CHHO)(CH3)(F)	C(CC[6a]CF)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	108.9805	1.722	2	108.9805	2.965	2	108.9805	2.965	2	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:Br-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CH3)(H)	C(CC[6a]CH)(BrPt)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CBrHH)(CH3)(H)	C(CC[6a]CH)(BrPt)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6465	3.961	2	110.6465	15.686	2	111.0290	8.282	3	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCHH)(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CCHH)(H)	C(CC[6a]CH)(CN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.7940	0.000	1	111.7940	0.000	1	111.0290	8.282	3	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HEu)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HEu)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	109.6130	0.000	1	109.6130	0.000	1	110.1052	0.198	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HNi)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HNi)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	110.3670	0.000	1	110.3670	0.000	1	110.1052	0.198	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HSm)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HSm)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	110.4120	0.000	1	110.4120	0.000	1	110.1052	0.198	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HSm)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HSm)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>}	109.6280	0.000	1	109.6280	0.000	1	110.1052	0.198	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:H-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HYb)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(H)	C(CC[6a]CH)(HYb)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	110.5060	0.000	1	110.5060	0.000	1	110.1052	0.198	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.7720	0.000	1	109.7720	0.000	1	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHO)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	107.0300	0.000	1	107.0300	0.000	1	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HO)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CC[3]HO)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	112.3410	0.000	1	112.3410	0.000	1	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.1135	2.867	2	111.1135	8.222	2	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5200	0.000	1	111.5200	0.000	1	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5455	2.029	2	113.1980	2.420	3	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|O<2>}	112.5030	0.000	1	113.1980	2.420	3	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(OC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.1420	0.000	1	113.1420	0.000	1	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>}	108.9050	0.000	1	108.9050	0.000	1	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHO)(CH3)(H)	C(CC[6a]CH)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.1410	0.000	1	110.1410	0.000	1	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]HH)(CHHO)(H)	C(CC[6a]CH)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0390	0.040	2	111.0390	0.002	2	111.1964	4.315	14	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHS)(H)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHS)(H)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	107.6082	0.774	8	107.6082	0.600	8	107.6082	0.600	8	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHO)(O)	C(CC[6a]CO)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CHHO)(O)	C(CC[6a]CO)(OS)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.2520	0.000	1	107.2520	0.000	1	107.2520	0.000	1	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NC3)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NC3)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.7030	0.000	1	111.7030	0.000	1	113.0672	2.063	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCHH)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NCHH)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.7300	0.450	3	112.7300	0.202	3	113.0672	2.063	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NH3)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CHHO)(NH3)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	115.4430	0.000	1	115.4430	0.000	1	113.0672	2.063	5	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C(CC[6a]C[3]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHO)(H)	C(CC[6a]C[3]H)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	108.2020	0.159	3	108.2020	0.025	3	108.2020	0.025	3	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCH)(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NPdCH)(CHHO)(H)	C(CC[6a]HN)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7030	0.000	1	113.7030	0.000	1	113.7030	0.000	1	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[6a]-3:N[6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(CHHO)(H)	C(CC[6a]N[6]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2H)(CHHO)(H)	C(CC[6a]N[6]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	110.1460	0.000	1	110.1460	0.000	1	110.1460	0.000	1	110.2939	5.617	44	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-2:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C(CC[6a]CH)(CN)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(H)	C(CC[6a]CH)(CN)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.8950	0.520	2	111.8950	0.271	2	111.8950	0.271	2	111.0478	2.721	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:O-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHOO)(H)	C(CC[6a]CH)(OC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHOO)(H)	C(CC[6a]CH)(OC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6380	0.000	1	110.6380	0.000	1	110.6380	0.000	1	111.0478	2.721	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:2:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-2:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C(CC[6a]C[6]H)(CN)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C(CC[6a]C[6]H)(CN)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	108.1260	0.000	1	108.1260	0.000	1	110.6197	5.590	3	111.0478	2.721	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:2:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-2:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C(CC[6a]C[6]H)(CN)2(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCCH)(H)	C(CC[6a]C[6]H)(CN)2(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.8665	1.361	2	111.8665	1.853	2	110.6197	5.590	3	111.0478	2.721	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:S-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8990	0.000	1	110.8990	0.000	1	110.8990	0.000	1	110.8990	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:2:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	C(CC[6a]HN)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	C(CC[6a]HN)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.9220	0.000	1	109.9220	0.000	1	109.9220	0.000	1	109.9220	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	110.7450	1.194	4	110.7450	1.427	4	110.7450	1.427	4	111.1926	3.894	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CHHN)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CHHN)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	108.6880	0.000	1	108.6880	0.000	1	108.6880	0.000	1	111.1926	3.894	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6]C[6]2Cr)(CCHH)(H)	C(CC[6a]C[6]H)(CCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]CH)	C(C[6a]C[6a]N[6a])(C[6]C[6]2Cr)(CCHH)(H)	C(CC[6a]C[6]H)(CCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]CH){1|C<3>,2|H<1>}	112.1600	0.000	1	112.1600	0.000	1	112.1600	0.000	1	111.1926	3.894	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(PC[6a]2Au)(CCHH)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHP)	C(C[6a]C[6a]N[6a])(PC[6a]2Au)(CCHH)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHP){1|C<3>,2|H<1>}	114.5200	0.000	1	114.5200	0.000	1	114.5200	0.000	1	111.1926	3.894	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.9160	0.000	1	109.9160	0.000	1	109.9160	0.000	1	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(F)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.1710	0.000	1	110.1710	0.000	1	110.1710	0.000	1	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.8790	0.000	1	108.8790	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.9607	0.477	3	110.9607	0.227	3	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|O<2>}	112.1320	0.000	1	112.1320	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.5550	0.000	1	110.5550	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6087	1.159	3	111.6087	1.342	3	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.3090	0.000	1	113.3090	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4140	0.000	1	111.4140	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0660	2.120	2	111.0660	4.494	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4380	0.000	1	110.4380	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9390	0.000	1	111.9390	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4150	0.000	1	111.4150	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.6380	0.000	1	109.6380	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4130	0.000	1	111.4130	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2370	0.000	1	112.2370	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1410	0.000	1	112.1410	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0070	0.000	1	112.0070	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9190	0.000	1	111.9190	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9020	0.000	1	111.9020	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	113.6120	1.673	2	113.6120	2.799	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|N<2>,2|C<3>,2|H<1>}	115.7580	0.000	1	115.7580	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1310	0.000	1	113.1310	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	111.2670	0.000	1	111.2670	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7930	0.000	1	111.7930	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6240	0.000	1	110.6240	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.0550	0.000	1	114.0550	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0530	0.000	1	111.0530	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.1655	1.233	4	113.1655	1.521	4	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.7777	1.508	3	111.1565	1.869	10	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8903	1.330	7	111.1565	1.869	10	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1240	0.000	1	112.1240	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8790	0.000	1	112.8790	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	112.3585	1.699	2	112.3585	2.887	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	113.0250	0.000	1	111.9839	4.688	21	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9319	2.208	20	111.9839	4.688	21	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1400	0.000	1	113.1400	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.0480	0.000	1	114.0480	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8507	0.329	3	110.8507	0.108	3	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){2|Cl<1>,1|C<3>}	112.0850	4.369	2	112.0850	19.084	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.5550	0.047	2	111.5550	0.002	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|N<3>}	110.2755	1.036	2	110.2755	1.073	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2680	3.748	2	111.2680	14.045	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.6720	0.000	1	111.6720	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.0140	0.000	1	110.0140	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.2638	1.148	6	113.2638	1.318	6	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCCH){2|C<3>}	110.7560	0.635	2	110.7560	0.403	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.5585	4.564	2	111.4567	8.734	4	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.3550	2.308	2	111.4567	8.734	4	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.2620	2.404	5	111.2620	5.779	5	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>}	110.7995	2.904	2	110.7995	8.434	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	111.4060	2.291	2	111.3397	0.915	32	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|N<3>}	111.7350	1.058	2	111.3397	0.915	32	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3909	0.912	24	111.3397	0.915	32	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|N<2>,2|H<1>}	110.8012	0.668	4	111.3397	0.915	32	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8430	0.000	1	110.8430	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1930	0.000	1	112.1930	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4153	1.268	3	112.4153	1.609	3	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.7205	1.896	6	110.7205	3.595	6	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.7270	0.000	1	109.7270	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	110.4515	0.501	2	110.4515	0.251	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCCH){1|C<3>,1|H<1>}	112.7210	1.177	3	112.7210	1.385	3	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9515	0.170	2	111.9515	0.029	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2410	0.000	1	111.2410	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>}	113.1880	0.000	1	113.1880	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9933	0.730	4	111.9933	0.533	4	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2070	0.000	1	112.2070	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4070	1.112	2	112.4070	1.236	2	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CH)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4795	0.528	4	110.4795	0.279	4	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1730	0.000	1	114.1730	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6570	0.000	1	111.6570	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7660	0.000	1	112.7660	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6095	0.937	4	111.6095	0.878	4	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.2100	0.000	1	110.2100	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6690	0.000	1	112.6690	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HS)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.7750	0.000	1	108.7750	0.000	1	111.6565	2.498	179	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:O-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CC[6a]O)(H)(O)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CC[6a]O)(H)(O)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8290	0.000	1	111.8290	0.000	1	111.8290	0.000	1	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CB[5]HH)(CHHN)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CB[5]HH)(CHHN)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4900	0.000	1	113.4900	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBr3)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CBr3)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>}	112.2430	0.000	1	112.2430	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	109.9340	0.000	1	109.9340	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.4020	0.000	1	108.4020	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(NC[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(NC[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.7710	0.945	2	110.7710	0.892	2	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1001	1.383	16	112.1001	1.914	16	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4427	1.176	3	112.4427	1.383	3	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0640	0.000	1	113.0640	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	112.8085	3.365	2	112.8085	11.324	2	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.5360	0.000	1	109.5360	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.6860	0.000	1	108.6860	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	111.4700	0.000	1	111.3040	3.700	4	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2487	2.352	3	111.3040	3.700	4	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7275	1.409	4	112.7275	1.985	4	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	107.3880	0.000	1	107.3880	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5160	0.000	1	112.5160	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.3960	0.000	1	110.3960	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9090	0.000	1	111.9090	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.2630	0.000	1	110.9774	1.183	8	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.9366	1.168	7	110.9774	1.183	8	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1090	0.000	1	112.1090	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]FN)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1120	0.000	1	112.1120	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CHHN)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CHHN)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.0520	0.000	1	109.0520	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CHHN)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CHHN)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8430	0.000	1	110.8430	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(H)	C(CC[6a]CH)(NCS)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	109.9220	0.000	1	109.9220	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2880	0.000	1	112.2880	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7740	0.000	1	111.7740	0.000	1	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6280	0.491	2	112.6280	0.241	2	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CH3)(H)	C(CC[6a]CH)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.2505	1.689	4	108.2505	2.853	4	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.1675	4.195	2	111.6420	15.323	3	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CHHO)(H)	C(CC[6a]CH)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|O<2>}	114.5910	0.000	1	111.6420	15.323	3	111.3770	3.601	66	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	111.5910	0.000	1	111.5910	0.000	1	112.9084	8.277	9	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.8240	0.000	1	113.8240	0.000	1	112.9084	8.277	9	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHN){1|C<3>,1|C<4>,1|H<1>}	118.6810	0.000	1	118.6810	0.000	1	112.9084	8.277	9	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|N<3>}	109.3465	1.059	2	112.0133	5.103	6	112.9084	8.277	9	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7620	0.704	3	112.0133	5.103	6	112.9084	8.277	9	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHH)(NH3)(H)	C(CC[6a]HN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|N<2>,2|H<1>}	112.1010	0.000	1	112.0133	5.103	6	112.9084	8.277	9	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:P-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(PCCO)(H)	C(CC[6a]HP)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(CCHH)(PCCO)(H)	C(CC[6a]HP)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	114.2950	0.000	1	114.2950	0.000	1	113.0677	1.247	3	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:P-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(PO3)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(CCHH)(PO3)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.4540	0.484	2	112.4540	0.234	2	113.0677	1.247	3	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[4]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[4]C[4]2S)(CHHN)(H)	C(CC[6a]C[4]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[4]CH)	C(C[6a]C[6a]2)(C[4]C[4]2S)(CHHN)(H)	C(CC[6a]C[4]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[4]CH){1|C<3>,2|H<1>}	110.9720	0.000	1	110.9720	0.000	1	110.9720	0.000	1	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.6357	1.711	3	111.6357	2.929	3	111.6357	2.929	3	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.0280	0.000	1	111.0280	0.000	1	111.8906	0.484	22	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH){1|C<3>,2|H<1>}	111.6925	0.607	4	111.6925	0.369	4	111.8906	0.484	22	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Br<1>,1|C<3>,1|H<1>}	112.2640	0.000	1	111.8064	0.492	12	111.8906	0.484	22	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.6926	0.716	10	111.8064	0.492	12	111.8906	0.484	22	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Cl<1>,1|C<3>,1|H<1>}	112.4870	0.000	1	111.8064	0.492	12	111.8906	0.484	22	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	112.4880	0.000	1	112.4880	0.000	1	111.8906	0.484	22	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.4077	0.641	4	112.4077	0.411	4	111.8906	0.484	22	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	113.1830	0.000	1	113.1830	0.000	1	111.3088	2.602	13	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.5220	0.000	2	111.5220	0.000	2	111.3088	2.602	13	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	110.8130	0.232	2	110.8130	0.054	2	111.3088	2.602	13	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.1646	1.774	5	111.6485	3.921	6	111.3088	2.602	13	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|Cl<1>,1|C<3>,1|H<1>}	114.0680	0.000	1	111.6485	3.921	6	111.3088	2.602	13	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	108.8690	0.000	1	108.8690	0.000	1	111.3088	2.602	13	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	110.4020	0.000	1	110.4020	0.000	1	111.3088	2.602	13	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	110.5540	0.000	1	110.5540	0.000	1	110.9452	2.172	27	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.3172	0.582	5	111.3172	0.338	5	110.9452	2.172	27	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C(CC[6a]C[6]H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C(CC[6a]C[6]H)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.2960	0.000	1	112.2960	0.000	1	110.9452	2.172	27	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	111.6440	0.000	1	111.6440	0.000	1	110.9452	2.172	27	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.1181	1.084	9	112.1181	1.176	9	110.9452	2.172	27	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2N)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	111.8540	0.000	1	111.8540	0.000	1	110.9452	2.172	27	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C(CC[6a]C[6]H)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C(CC[6a]C[6]H)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	109.2803	0.743	9	109.2803	0.552	9	110.9452	2.172	27	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:Ge-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(GeC[6a]3)(CCHH)(H)	C(CC[6a]GeH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CGeCH)	C(C[6a]C[6a]2)(GeC[6a]3)(CCHH)(H)	C(CC[6a]GeH)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CGeCH){1|C<3>,2|H<1>}	114.7430	0.000	1	114.7430	0.000	1	114.3250	0.349	2	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:Ge-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(GeC[6a]3)(CCHH)(H)	C(CC[6a]GeH)(COO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CGeCH)	C(C[6a]C[6a]2)(GeC[6a]3)(CCHH)(H)	C(CC[6a]GeH)(COO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CGeCH){1|C<3>,2|H<1>}	113.9070	0.000	1	113.9070	0.000	1	114.3250	0.349	2	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Cu)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Cu)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,1|C<4>,1|H<1>}	113.2005	0.552	2	113.2005	0.305	2	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	113.1370	0.000	1	113.1370	0.000	1	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	113.3205	0.250	2	113.3205	0.062	2	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.3640	0.000	2	112.3640	0.000	2	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHP){1|C<3>,1|H<1>}	112.4070	0.000	1	112.4070	0.000	1	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	113.4983	0.359	3	113.4983	0.129	3	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHP){1|C<3>,1|C<4>,1|F<1>}	110.5475	0.925	4	111.5482	2.929	6	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHP){1|C<3>,1|C<4>,1|H<1>}	113.5495	0.251	2	111.5482	2.929	6	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHP){1|C<3>,1|C<4>,1|H<1>}	110.7135	0.634	4	110.7135	0.402	4	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pt)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pt)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CCHP){1|C<3>,1|C<4>,1|H<1>}	111.9598	1.810	5	111.9598	3.277	5	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CC[6a]HP)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CC[6a]HP)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	114.2240	0.000	1	114.2240	0.000	1	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CC[6a]HP)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	110.5480	0.000	1	110.5480	0.000	1	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CC[6a]HP)(CRhO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CCHH)(H)	C(CC[6a]HP)(CRhO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	116.7010	2.902	2	116.7010	8.421	2	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2S)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2S)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.9660	0.000	1	112.9660	0.000	1	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]3)(CCHH)(H)	C(CC[6a]HP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]3)(CCHH)(H)	C(CC[6a]HP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.7708	0.620	4	112.7708	0.385	4	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CC[6a]HP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CC[6a]HP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.8070	1.297	2	112.8070	1.682	2	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	113.0160	0.000	1	113.0160	0.000	1	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CC[6a]HP)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]BC)(CCHH)(H)	C(CC[6a]HP)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.9700	0.000	1	112.9700	0.000	1	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]PdC)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]PdC)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	115.4400	0.676	2	115.4400	0.457	2	112.6940	3.143	41	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2B)(CHHN)(H)	C(CC[6a]HP)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2B)(CHHN)(H)	C(CC[6a]HP)(NOO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHP){1|C<3>,2|H<1>}	114.7060	0.000	1	114.7060	0.000	1	112.5905	8.951	2	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CHHN)(H)	C(CC[6a]HP)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2O)(CHHN)(H)	C(CC[6a]HP)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHP){1|C<3>,2|H<1>}	110.4750	0.000	1	110.4750	0.000	1	112.5905	8.951	2	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[6a]-3:Si-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiC[6a]CC)(CHHN)(H)	C(CC[6a]SiH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CSiCH)	C(C[6a]C[6a]2)(SiC[6a]CC)(CHHN)(H)	C(CC[6a]SiH)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	115.4800	0.000	1	115.4800	0.000	1	115.4800	0.000	1	111.7324	2.982	372	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COO)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COO)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|O<2>}	112.4170	0.000	1	112.4170	0.000	1	112.4170	0.000	1	112.0867	7.482	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	C(CC[6a]CH)(CCH)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	C(CC[6a]CH)(CCH)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.9350	0.000	1	109.9350	0.000	1	113.2893	11.852	3	112.0867	7.482	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CNS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CNS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1190	0.000	1	113.1190	0.000	1	113.2893	11.852	3	112.0867	7.482	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CHHO)(H)	C(CC[6a]CH)(CCH)(OH)(H)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHO)(CHHO)(H)	C(CC[6a]CH)(CCH)(OH)(H)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	116.8140	0.000	1	116.8140	0.000	1	113.2893	11.852	3	112.0867	7.482	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]CH)(NHS)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]CH)(NHS)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.8147	0.476	3	109.8147	0.226	3	109.8147	0.226	3	112.0867	7.482	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	114.9650	0.000	1	114.9650	0.000	1	114.9650	0.000	1	112.0867	7.482	8	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	C(CC[6a]CH)(COO)2(F)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCF)(CHHN)(H)	C(CC[6a]CH)(COO)2(F)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.8060	0.000	1	114.8060	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7630	0.000	1	112.7630	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9400	0.000	1	112.9400	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.9640	0.000	1	110.9640	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CNO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CNO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1650	0.000	1	112.1650	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4695	1.664	2	111.4695	2.768	2	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1520	0.000	1	113.1520	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	112.8960	0.000	1	112.8960	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2040	0.000	1	114.2040	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	114.1570	0.000	1	114.1570	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.3860	0.000	1	109.3860	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.8680	0.000	1	115.8680	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8720	0.000	1	112.8720	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8785	0.012	2	112.8785	0.000	2	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CC[6a]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8395	0.920	2	112.8395	0.846	2	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1570	0.482	2	111.1570	0.233	2	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)2(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)2(H)	C(CC[6a]CH)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.7060	0.000	1	113.7060	0.000	1	112.6937	2.311	21	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:N-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	C(CC[6a]CH)(COO)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCFN)(CHHN)(H)	C(CC[6a]CH)(COO)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8410	0.000	1	110.8410	0.000	1	110.8410	0.000	1	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHN)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHN)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	113.4440	0.000	1	113.4440	0.000	1	111.9800	1.909	3	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6990	0.000	1	110.6990	0.000	1	111.9800	1.909	3	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7970	0.000	1	111.7970	0.000	1	111.9800	1.909	3	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	113.4540	0.000	1	113.4540	0.000	1	113.7865	0.221	2	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1190	0.000	1	114.1190	0.000	1	113.7865	0.221	2	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NMoCH)(CCHN)(H)	C(CC[6a]HN)(NMoC)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(NMoCH)(CCHN)(H)	C(CC[6a]HN)(NMoC)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	109.3000	0.000	1	109.3000	0.000	1	109.3000	0.000	1	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Au)(CCCH)(H)	C(CC[6a]HP)(COO)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Au)(CCCH)(H)	C(CC[6a]HP)(COO)2(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHP){2|H<1>,3|C<3>}	108.7490	0.000	1	108.7490	0.000	1	108.7490	0.000	1	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Ni)(CCCH)(H)	C(CC[6a]HP)(COO)2(H)	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Ni)(CCCH)(H)	C(CC[6a]HP)(COO)2(H)	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CCHP){1|C<3>,1|C<4>,1|H<1>}	112.7275	1.001	2	112.7275	1.001	2	113.8560	4.321	3	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCCH)(H)	C(CC[6a]HP)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCCH)(H)	C(CC[6a]HP)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	116.1130	0.000	1	116.1130	0.000	1	113.8560	4.321	3	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	112.5041	2.981	34	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(CC[6a]CH)(COO)2(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCO)(CCHH)(H)	C(CC[6a]CH)(COO)2(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:3:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1900	0.000	1	113.1900	0.000	1	113.1900	0.000	1	113.1900	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.0910	0.000	1	115.0910	0.000	1	115.0910	0.000	1	113.2905	6.484	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]CH)(NC[6]H)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]CH)(NC[6]H)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	113.2905	6.484	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	2:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCCH){1|Cl<1>,2|C<3>}	110.7080	3.483	2	110.7080	12.133	2	110.7080	12.133	2	110.7080	12.133	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a])(CCCH)	C(C[6a]C[5a,6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a])(CCCH){1|H<1>,1|S<2>,3|C<3>}	111.6345	1.033	2	111.6345	1.067	2	111.6345	1.067	2	114.7640	61.135	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|H<1>,2|C<3>}	131.9800	0.000	1	131.9800	0.000	1	116.1532	112.647	4	114.7640	61.135	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,1|C<4>,1|H<1>}	109.2610	0.000	1	109.2610	0.000	1	116.1532	112.647	4	114.7640	61.135	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CCHH)2(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.8260	0.000	1	111.8260	0.000	1	116.1532	112.647	4	114.7640	61.135	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CCFF)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CCFF)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	111.5460	0.000	1	111.5460	0.000	1	116.1532	112.647	4	114.7640	61.135	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[6]C[6]2Cr)(CCHH)(H)	C(CC[6a]C[6]H)(CCrCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]CH)	C(C[6a]C[6a]N[6a])(C[6]C[6]2Cr)(CCHH)(H)	C(CC[6a]C[6]H)(CCrCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]CH){1|C<3>,2|H<1>}	115.4660	0.000	1	115.4660	0.000	1	115.4660	0.000	1	114.7640	61.135	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:Br-1:	C-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CHHN)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCC)	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CHHN)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCC){1|C<3>,2|H<1>}	109.7090	0.000	1	109.7090	0.000	1	109.7090	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:Br-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CBrCC)	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CBrCC){1|C<3>,2|H<1>}	114.9870	0.000	1	114.9870	0.000	1	114.9870	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	B-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBHH)(CH3)(H)	C(BC[6a]C[5]H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CBHH)(CH3)(H)	C(BC[6a]C[5]H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	109.9760	0.000	1	109.9760	0.000	1	109.9760	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CClCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8340	0.000	1	112.8340	0.000	1	109.2510	10.079	3	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(CH3)(H)	C(CC[6a]CH)(CCHH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CClCH)(CH3)(H)	C(CC[6a]CH)(CCHH)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	107.4595	0.950	2	107.4595	0.902	2	109.2510	10.079	3	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[5a]HO)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[5a]HO)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7550	0.000	1	112.7550	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6800	0.000	1	113.6800	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	111.8908	1.277	11	112.0339	1.436	16	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.3486	1.064	5	112.0339	1.436	16	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8210	0.000	1	110.8210	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCN)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.8540	0.000	1	109.8540	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCFF)(CCHH)(H)	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6550	0.000	1	113.6550	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4830	0.000	1	112.4830	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5895	1.080	2	112.5895	1.166	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	114.4680	0.000	1	114.4680	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CCCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CCCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.3080	0.000	1	108.3080	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CF3)(H)	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.7080	0.000	1	113.7080	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.9280	0.000	1	110.9280	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	115.1730	0.146	2	115.1730	0.021	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	111.0160	0.000	1	111.0620	1.366	3	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	111.0850	1.652	2	111.0620	1.366	3	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.5620	0.000	1	115.5620	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CC[5]HO)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CC[5]HO)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>,3|C<4>}	116.0650	0.000	1	116.0650	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0225	1.793	4	112.0225	3.214	4	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CF3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CCCH){3|C<3>}	112.9140	0.000	1	112.9140	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	109.4720	0.000	1	109.4720	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.9370	0.076	2	112.1097	0.998	4	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	111.2825	0.501	2	112.1097	0.998	4	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	111.0900	0.000	1	111.0900	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)(CH3)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCH){2|C<3>}	111.7910	0.000	1	111.7910	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHI)(H)	C(CC[6a]CH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHI)(H)	C(CC[6a]CH)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6500	0.000	1	111.6500	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9040	0.000	1	112.9040	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHO)(H)	C(CC[6a]CH)2(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHO)(H)	C(CC[6a]CH)2(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.3050	0.000	1	110.3050	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHS)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHS)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.2799	0.704	8	113.2799	0.495	8	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(COOY)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(COOY)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6190	0.000	1	113.6190	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.6310	0.000	1	109.6310	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH){2|C<3>}	110.2000	1.353	2	110.2000	1.832	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.4946	1.874	8	111.4946	3.510	8	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.2753	2.358	3	110.2753	5.561	3	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	111.1534	1.785	8	111.1534	3.186	8	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	107.6740	0.000	1	107.6740	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6]CC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6]CC)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.3480	1.612	2	108.3480	2.599	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2860	0.130	2	112.2860	0.017	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.3683	1.799	4	111.3683	3.236	4	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	111.6499	1.427	43	111.6499	2.036	43	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2210	0.620	3	111.2210	0.385	3	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	112.4551	4.152	24	112.4551	17.242	24	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8150	0.000	1	111.8150	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.4442	1.749	4	111.4442	3.059	4	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)2(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)2(H)	C(CC[6a]CH)2(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.9430	0.000	1	109.9430	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.7306	1.559	5	109.7306	2.432	5	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(CC[6a]CH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(CC[6a]CH)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1410	0.000	1	113.1410	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	110.8785	0.513	2	110.8785	0.263	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2805	0.955	17	111.2805	0.912	17	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0120	0.000	1	112.0120	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C(CC[6a]CH)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6090	0.591	2	110.6090	0.349	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	110.8880	0.000	1	110.8880	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7560	0.000	1	111.7560	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8860	0.528	2	111.8860	0.278	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	C(CC[6a]CH)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.7855	0.397	2	110.7855	0.157	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9713	0.455	3	112.9713	0.207	3	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4780	0.000	1	113.4780	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(H)	C(CC[6a]CH)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0600	0.000	1	111.0600	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0250	0.814	4	112.0250	0.662	4	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CClCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0800	0.000	1	113.0800	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CErOO)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CErOO)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7770	0.000	1	112.7770	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CN[5]CH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	111.7735	1.100	2	111.7735	1.209	2	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.9030	0.000	1	111.9030	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CYbOO)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CYbOO)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7470	0.000	1	112.7470	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CZrHH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]Zr)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CZrHH)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]Zr)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	114.8580	0.000	1	114.8580	0.000	1	111.7804	4.174	216	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CHHN)(H)	C(CC[6a]CH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8708	2.296	19	110.8708	5.272	19	110.7189	4.720	23	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(NC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(NC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|N<3>}	110.3640	0.000	1	110.3640	0.000	1	110.7189	4.720	23	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSiHH)(CHHN)(H)	C(CC[6a]CH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CSiHH)(CHHN)(H)	C(CC[6a]CH)(NH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.8747	1.767	3	109.8747	3.121	3	110.7189	4.720	23	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHP)(CH3)(H)	C(CC[6a]CH)(PSeOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHP)(CH3)(H)	C(CC[6a]CH)(PSeOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHS)(H)	C(CC[6a]CH)(SC[5a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHS)(H)	C(CC[6a]CH)(SC[5a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.1925	0.104	2	112.1925	0.011	2	113.4926	1.421	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]FH)(CHHS)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.4340	0.000	1	114.4340	0.000	1	113.4926	1.421	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	114.4470	0.000	1	114.4470	0.000	1	113.4926	1.421	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHS)(CH3)(H)	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.1970	0.000	1	114.1970	0.000	1	113.4926	1.421	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:Si-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSiHH)(CHHN)(H)	C(CC[6a]CH)(SiC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CSiHH)(CHHN)(H)	C(CC[6a]CH)(SiC3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4760	0.909	3	113.4760	0.827	3	113.4760	0.827	3	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9062	2.589	5	112.9062	6.702	5	113.0785	4.272	8	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CCHO)(H)	C(C[5]O[5]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CCHO)(H)	C(C[5]O[5]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH){1|C<3>,1|H<1>}	112.0490	0.000	1	112.0490	0.000	1	113.0785	4.272	8	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.0240	0.320	2	114.0240	0.102	2	113.0785	4.272	8	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CCCH){1|C<3>,1|H<1>}	112.2770	0.861	3	112.2770	0.741	3	111.0692	6.329	4	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	107.4460	0.000	1	107.4460	0.000	1	111.0692	6.329	4	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	Si-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CSiHH)(H)	C(SiC[6a]CC)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CSiHH)(H)	C(SiC[6a]CC)(CC[6a]CH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:C-4:F-1:F-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCFF)2(O)	C(CC[6a]CO)(CF3)(F)2	C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[5,6a]C[6a])(CCFF)2(O)	C(CC[6a]CO)(CF3)(F)2	C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(CCCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	110.8925	0.264	2	110.8925	0.070	2	111.0900	0.343	6	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:C-4:F-1:F-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCFF)2(O)	C(CC[6a]CO)(CF3)(F)2	C[6a](C[5,6a]C[5,6a]Se[5])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[5,6a]C[6a])(CCFF)2(O)	C(CC[6a]CO)(CF3)(F)2	C[6a](C[5,6a]C[5,6a]Se[5])(C[6a]C[6a]H)(CCCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.1887	0.714	4	111.1887	0.510	4	111.0900	0.343	6	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CC[6a]HN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,1|C<4>,1|H<1>}	114.5460	0.000	1	114.5460	0.000	1	113.7225	1.356	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(C[6a]C[6a]2)(CCHH)(NCHH)(H)	C(CC[6a]HN)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,1|C<4>,1|H<1>}	112.8990	0.000	1	112.8990	0.000	1	113.7225	1.356	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	N[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[6]HH)(NLi2C)(H)	C(N[6]C[6]2Li)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CN[6]HH)(NLi2C)(H)	C(N[6]C[6]2Li)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	108.8593	2.108	4	108.8593	4.445	4	108.8593	4.445	4	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:S-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	C(CC[6a]HS)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	C(CC[6a]HS)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	113.9430	0.000	1	113.9430	0.000	1	113.9430	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Si-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SiC3)(H)	C(CC[6a]SiH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CSiCH)	C(C[6a]C[6a]2)(CCHH)(SiC3)(H)	C(CC[6a]SiH)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	115.8040	0.000	1	115.8040	0.000	1	115.8040	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CHHS)(H)	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	115.1800	0.000	1	115.1800	0.000	1	115.1800	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(CC[6a]C[5]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(CC[6a]C[5]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.6840	0.000	1	110.6840	0.000	1	112.4095	5.955	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(CC[6a]C[5]H)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C(CC[6a]C[5]H)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.1350	0.000	1	114.1350	0.000	1	112.4095	5.955	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6]CH){2|H<1>,3|C<3>}	113.8820	0.000	1	113.8820	0.000	1	113.8820	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	114.4193	1.059	4	114.4193	1.122	4	113.9297	1.633	7	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,2|H<1>}	113.4330	0.000	1	113.4330	0.000	1	113.9297	1.633	7	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]HO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.7570	0.000	1	111.7570	0.000	1	113.9297	1.633	7	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	114.6410	0.000	1	114.6410	0.000	1	113.9297	1.633	7	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C(CC[6a]C[6]H)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C(CC[6a]C[6]H)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	113.6082	2.174	6	113.6082	4.725	6	112.9616	6.864	7	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C(CC[6a]C[6]H)(NMgCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHHN)(H)	C(CC[6a]C[6]H)(NMgCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	109.0820	0.000	1	109.0820	0.000	1	112.9616	6.864	7	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N[6]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN[6]HH)(H)	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN[6]HH)(H)	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	112.2820	0.000	1	113.4760	2.851	2	113.4760	2.851	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:N[6]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN[6]HH)(H)	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN[6]HH)(H)	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|Cl<1>,1|C<3>,1|H<1>}	114.6700	0.000	1	113.4760	2.851	2	113.4760	2.851	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCrCH)(CCHH)(H)	C(CC[6a]HN)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NCrCH)(CCHH)(H)	C(CC[6a]HN)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.4675	0.494	2	112.4675	0.244	2	112.4675	0.244	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRuHH)(CHHN)(H)	C(CC[6a]HN)(NRuCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NRuHH)(CHHN)(H)	C(CC[6a]HN)(NRuCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	116.0830	0.000	1	116.0830	0.000	1	116.0830	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]RhH)(CHHP)(H)	C(PC[6a]RhC)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]RhH)(CHHP)(H)	C(PC[6a]RhC)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.6030	0.000	1	113.6030	0.000	1	112.9470	0.861	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRuCC)(CHHP)(H)	C(PC[6a]2Ru)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NRuCC)(CHHP)(H)	C(PC[6a]2Ru)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	112.2910	0.000	1	112.2910	0.000	1	112.9470	0.861	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N[6]-4:C-4:H-1:	C-4:B-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	C(CC[6a]N[6]H)(BC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	C(CC[6a]N[6]H)(BC[6a]2C)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	116.3570	0.000	1	116.3570	0.000	1	116.2485	0.024	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:N[6]-4:C-4:H-1:	C-4:B-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	C(CC[6a]N[6]H)(BC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	C(CC[6a]N[6]H)(BC[6a]2H)(H)2	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	116.1400	0.000	1	116.1400	0.000	1	116.2485	0.024	2	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.8790	0.000	1	112.8790	0.000	1	112.7408	2.227	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2O)(CCHH)(H)	C(CC[6a]HP)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	115.2810	0.000	1	115.2810	0.000	1	112.7408	2.227	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	111.7140	0.000	1	111.7140	0.000	1	112.7408	2.227	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2S)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2S)(CCHH)(H)	C(CC[6a]HP)(CC[5]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	111.9150	0.130	2	111.9150	0.017	2	112.7408	2.227	5	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CHHS)(H)	C(CC[6a]HP)(SO3)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CHHS)(H)	C(CC[6a]HP)(SO3)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	114.2860	0.000	1	114.2860	0.000	1	114.2860	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[5]HH)(H)	C(C[5]C[5,6]C[5]Rh)(CC[6a]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[5]HH)(H)	C(C[5]C[5,6]C[5]Rh)(CC[6a]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	113.4270	1.310	2	113.4270	1.715	2	113.8010	1.277	3	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[5]HH)(H)	C(C[5]C[5]2Rh)(CC[6a]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Rh)(CC[5]HH)(H)	C(C[5]C[5]2Rh)(CC[6a]HP)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	114.5490	0.000	1	114.5490	0.000	1	113.8010	1.277	3	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[6a]-3:S-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	C(CC[6a]HS)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	C(CC[6a]HS)(CH3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	115.7880	0.000	1	115.7880	0.000	1	115.7880	0.000	1	111.9434	4.706	318	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHO)(CH3)(H)	C(CC[6a]CH)(CF3)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(C[6a]C[6a]N[6a])(CCHO)(CH3)(H)	C(CC[6a]CH)(CF3)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<3>,2|H<1>}	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:F-1:	C-4:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	C(CC[6a]CF)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	111.5150	0.000	1	111.5150	0.000	1	111.5150	0.000	1	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHO)(H)	C(CC[6a]CH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4620	0.000	1	112.4620	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CCCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.5010	0.000	1	110.5010	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CCCH)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CCCH)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1950	0.000	1	111.1950	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CCHH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3930	0.000	1	111.3930	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CC[5]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CC[5]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.7290	0.000	1	112.7290	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CF3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CH3)(H)	C(CC[6a]CH)(CF3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.8750	0.000	1	108.8750	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CHHN)(H)	C(CC[6a]CH)(CCCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHO)(CHHN)(H)	C(CC[6a]CH)(CCCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.3310	0.000	1	115.3310	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CCHO)(H)	C(CC[6a]CH)(CC[5]HH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5]HH)(CCHO)(H)	C(CC[6a]CH)(CC[5]HH)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH){1|C<3>,1|H<1>}	109.9920	0.000	1	109.9920	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHO)(H)	C(CC[6a]CH)(CF3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHO)(H)	C(CC[6a]CH)(CF3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.3110	0.000	1	114.3110	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHO)(H)	C(CC[6a]CH)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHO)(H)	C(CC[6a]CH)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2760	0.000	1	112.2760	0.000	1	111.9065	3.803	10	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:P-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHOP)(CH3)(H)	C(CC[6a]CH)(PO3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHOP)(CH3)(H)	C(CC[6a]CH)(PO3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.0100	0.000	1	110.0100	0.000	1	110.0100	0.000	1	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[3]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[3]HO)(CHHO)(H)	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CC[3]HO)(CHHO)(H)	C(C[3]C[3]N[3]H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	117.5980	0.000	1	117.5980	0.000	1	117.5980	0.000	1	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	114.0395	0.948	2	113.9207	1.004	4	113.7878	0.759	6	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	113.8020	1.434	2	113.9207	1.004	4	113.7878	0.759	6	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HO)(CH3)(H)	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]HO)(CH3)(H)	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5220	0.755	2	113.5220	0.570	2	113.7878	0.759	6	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HO)(CH3)(H)	C(C[6]C[6]2H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]HO)(CH3)(H)	C(C[6]C[6]2H)(CC[6a]CH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.6690	1.478	2	111.6690	2.184	2	111.6690	2.184	2	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCHO)(H)	C(CC[6a]C[6]H)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCHO)(H)	C(CC[6a]C[6]H)(CH3)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	110.2540	0.000	1	110.2540	0.000	1	110.2540	0.000	1	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6]2B)(CCHO)(H)	C(CC[6a]HP)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6]2B)(CCHO)(H)	C(CC[6a]HP)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	113.9565	0.858	2	113.9565	0.736	2	114.0187	2.332	4	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2B)(CCHO)(H)	C(CC[6a]HP)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2B)(CCHO)(H)	C(CC[6a]HP)(CHHO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	112.3140	0.000	1	112.3140	0.000	1	114.0187	2.332	4	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]2Ir)(CCHO)(H)	C(CC[6a]HP)(CHHO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]2Ir)(CCHO)(H)	C(CC[6a]HP)(CHHO)(OP)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	115.8480	0.000	1	115.8480	0.000	1	114.0187	2.332	4	112.7147	4.332	26	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(CN)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.7030	0.000	1	111.7030	0.000	1	111.0580	0.832	2	110.0015	2.111	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C(CC[6a]CH)(CCHH)(CN)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CC)(CC3)(H)	C(CC[6a]CH)(CCHH)(CN)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4130	0.000	1	110.4130	0.000	1	111.0580	0.832	2	110.0015	2.111	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:2:	3:3:4:	C[6a]-3:C-4:P-4:H-1:	C-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(PO3)(H)	C(CC[6a]HP)(CH3)(CN)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(CC3)(PO3)(H)	C(CC[6a]HP)(CH3)(CN)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	110.0015	2.111	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:2:2:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC3)(H)	C(CC[6a]C[6]H)(CCHH)(CN)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC3)(H)	C(CC[6a]C[6]H)(CCHH)(CN)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	108.7893	0.618	3	108.7893	0.382	3	108.7893	0.382	3	110.0015	2.111	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:B-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	C(CC[6a]CH)(CCCH)(BCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	C(CC[6a]CH)(CCCH)(BCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	105.7260	0.000	1	105.7260	0.000	1	105.7260	0.000	1	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCCO)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCCO)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.6550	0.000	1	114.6550	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.1960	0.000	1	109.1960	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1440	0.000	1	111.1440	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.9880	0.000	1	110.9880	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.2780	1.423	2	111.2780	2.024	2	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.0007	0.491	3	112.0007	0.241	3	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	C(CC[6a]CH)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CF3)(H)	C(CC[6a]CH)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.0690	0.000	1	113.0690	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4640	0.000	1	112.4640	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.2580	0.000	1	109.2580	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CH3)(H)	C(CC[6a]CH)(CC[6a]HO)(COS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.5050	0.000	1	109.5050	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCHH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCHH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5300	0.000	1	112.5300	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.5790	0.000	1	111.5790	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.1740	0.000	1	111.1740	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CH3)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CH3)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0050	0.127	2	111.0050	0.016	2	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CH3)(COS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)(CH3)(COS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.5410	1.242	2	112.5410	1.542	2	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CHHN)(H)	C(CC[6a]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.7977	2.550	3	109.7977	6.503	3	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)2(H)	C(CC[6a]CH)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)2(H)	C(CC[6a]CH)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4930	0.000	1	113.4930	0.000	1	111.4207	2.709	24	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.4655	1.698	2	108.4655	2.882	2	111.2711	4.317	12	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6580	0.000	1	110.6580	0.000	1	111.2711	4.317	12	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CH3)(H)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.4518	0.842	4	110.4518	0.708	4	111.2711	4.317	12	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1420	2.113	2	113.1420	4.464	2	111.2711	4.317	12	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHS)(H)	C(CC[6a]CH)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHS)(H)	C(CC[6a]CH)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.8100	0.533	2	112.8100	0.284	2	111.2711	4.317	12	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHN)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHN)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.9530	0.000	1	113.9530	0.000	1	111.2711	4.317	12	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CCHN)(H)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	111.4280	1.116	2	111.4280	1.245	2	111.4280	1.245	2	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C(CC[6a]C[5]H)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C(CC[6a]C[5]H)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.0750	0.000	1	110.0750	0.000	1	110.0750	0.000	1	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHN)(H)	C(CC[6a]C[6]H)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHN)(H)	C(CC[6a]C[6]H)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	110.6797	1.366	4	110.6797	1.865	4	110.6797	1.865	4	111.1689	3.425	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CH3)(H)	C(CC[6a]CH)(CH3)(COO)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCO)(CH3)(H)	C(CC[6a]CH)(CH3)(COO)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|N<2>,2|H<1>}	113.4180	3.591	2	113.4180	12.893	2	113.4180	12.893	2	113.2527	6.529	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:2:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]HH)(CCCO)(H)	C(CC[6a]HN)(CH3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(NC[6a]HH)(CCCO)(H)	C(CC[6a]HN)(CH3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCHN){1|Br<1>,1|C<3>,1|H<1>}	112.9220	0.000	1	112.9220	0.000	1	112.9220	0.000	1	113.2527	6.529	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[5a]HH)(CC[6a]CH)(COO)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CC3)(H)	C(CC[5a]HH)(CC[6a]CH)(COO)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.5230	0.000	1	114.5230	0.000	1	114.1127	0.276	3	113.6190	1.361	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.2940	0.000	1	114.2940	0.000	1	114.1127	0.276	3	113.6190	1.361	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(COS)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(COS)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.5210	0.000	1	113.5210	0.000	1	114.1127	0.276	3	113.6190	1.361	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(CCHH)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(CCHH)(COO)(NOO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6620	0.000	1	112.6620	0.000	1	113.1253	2.396	3	113.6190	1.361	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.8520	0.000	1	114.8520	0.000	1	113.1253	2.396	3	113.6190	1.361	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:3:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(CH3)(CHO)(NCN)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCN)(CHHN)(H)	C(CC[6a]CH)(CH3)(CHO)(NCN)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8620	0.000	1	111.8620	0.000	1	113.1253	2.396	3	113.6190	1.361	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:2:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCCH)(NH3)(H)	C(CC[6a]HH)2(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN)	C(C[6a]C[6a]N[6a])(CCCH)(NH3)(H)	C(CC[6a]HH)2(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,2|H<1>}	115.9645	0.950	2	115.9645	0.902	2	115.9645	0.902	2	115.9645	0.902	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	108.8340	0.000	1	108.8340	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.4840	0.000	1	112.4840	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	109.4160	0.000	1	109.4160	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.6950	0.000	1	110.6950	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CHHN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	113.3678	1.335	11	113.3678	1.783	11	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CHHO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)(CHHO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.0220	0.000	1	110.0220	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHH)(H)	C(CC[6a]CH)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.8430	0.000	1	110.8430	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCHN)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCHN)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	113.4660	0.000	1	113.4660	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]2O)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.4530	0.000	1	113.4530	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CN[5]CH)(CCCH)(H)	C(CC[6a]CH)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1300	0.000	1	113.1300	0.000	1	112.4695	3.338	20	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:N-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CH3)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHH)(CCHN)(H)	C(CC[6a]CH)(CH3)(NH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.2670	0.000	1	110.2670	0.000	1	110.2670	0.000	1	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:N-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(NC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHN)(CHHN)(H)	C(CC[6a]CH)(NC[6a]HH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|N<3>}	111.2800	0.000	1	111.2800	0.000	1	111.2800	0.000	1	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHP)(CH3)(H)	C(CC[6a]CH)(PSeOO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCHP)(CH3)(H)	C(CC[6a]CH)(PSeOO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0360	0.000	1	111.0360	0.000	1	111.0360	0.000	1	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(CCCO)(H)	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]CH)(CCCO)(H)	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.5980	0.000	1	115.5980	0.000	1	112.3340	21.307	2	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.0700	0.000	1	109.0700	0.000	1	112.3340	21.307	2	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CCCO)(H)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CCCO)(H)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.6500	0.034	2	112.6500	0.001	2	112.4023	0.109	4	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CH3)(H)	C(C[6]C[6,6a]2H)(CC[6a]CH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CH3)(H)	C(C[6]C[6,6a]2H)(CC[6a]CH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.9550	0.000	1	111.9550	0.000	1	112.4023	0.109	4	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CHHN)(H)	C(C[6]C[6]O[6]H)(CC[6a]CH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CHHN)(H)	C(C[6]C[6]O[6]H)(CC[6a]CH)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.3540	0.000	1	112.3540	0.000	1	112.4023	0.109	4	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHO)(O)	C(CC[6a]CO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CHHO)(O)	C(CC[6a]CO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.6620	0.000	1	112.6620	0.000	1	112.6620	0.000	1	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NCHH)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NCHH)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	113.7020	0.175	3	113.7020	0.031	3	114.6765	3.819	4	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(NH3)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CCCH)(NH3)(H)	C(CC[6a]HN)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	117.6000	0.000	1	117.6000	0.000	1	114.6765	3.819	4	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:Si-4:H-1:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(SiC3)(H)	C(CC[6a]SiH)(CCHO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CSiCH)	C(C[6a]C[6a]2)(CCCH)(SiC3)(H)	C(CC[6a]SiH)(CCHO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:Si-4:C-4:H-1:	C-4:Si-4:Si-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiSiCC)(CSi2H)(H)	C(CC[6a]SiH)(SiCCH)(SiC3)(H)	C[6a](C[6a]C[6a]H)2(CSiCH)	C(C[6a]C[6a]2)(SiSiCC)(CSi2H)(H)	C(CC[6a]SiH)(SiCCH)(SiC3)(H)	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	115.9400	0.000	1	115.9400	0.000	1	115.9400	0.000	1	112.7064	3.897	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(CHHO)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(CHHO)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.9940	0.000	1	112.9940	0.000	1	112.9940	0.000	1	113.9200	6.095	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCCO)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCH)(CCCO)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.4630	0.000	1	114.4630	0.000	1	114.2890	7.367	7	113.9200	6.095	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CH)(CCCO)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[5]CH)(CCCO)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.9260	0.000	1	114.9260	0.000	1	114.2890	7.367	7	113.9200	6.095	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CH)(CCCO)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CH)(CCCO)(H)	C(CC[6a]CH)(CCHH)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.5560	0.994	2	110.5560	0.988	2	114.2890	7.367	7	113.9200	6.095	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCCO)(H)	C(CC[6a]CH)(CH3)2(OC)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCO)(H)	C(CC[6a]CH)(CH3)2(OC)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	116.5073	0.271	3	116.5073	0.073	3	114.2890	7.367	7	113.9200	6.095	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C[6]-4:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CC)(CH3)(H)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6]CC)(CH3)(H)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2630	0.000	1	112.2630	0.000	1	112.2630	0.000	1	113.9200	6.095	9	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(CH3)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CHHN)(CC3)(H)	C(CC[6a]CH)(CH3)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.6550	0.000	1	113.6550	0.000	1	113.6550	0.000	1	115.0477	1.594	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCN)(CCHH)(H)	C(CC[6a]CH)(CF3)(CH3)(NHS)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CCCN)(CCHH)(H)	C(CC[6a]CH)(CF3)(CH3)(NHS)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	115.3710	0.000	1	115.3710	0.000	1	115.3710	0.000	1	115.0477	1.594	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:3:	3:3:4:	C[6a]-3:P-4:C-4:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]PdC)(CC3)(H)	C(CC[6a]HP)(CH3)2(CCN)	C[6a](C[6a]C[6a]H)2(CCHP)	C(C[6a]C[6a]2)(PC[6a]PdC)(CC3)(H)	C(CC[6a]HP)(CH3)2(CCN)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	116.1170	0.000	1	116.1170	0.000	1	116.1170	0.000	1	115.0477	1.594	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:4:	3:2:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:C-4:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(CH3)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCCH)	C(C[6a]N[6a]2)(CC3)(CH3)(H)	C(CC[6a]CH)(CH3)3	C[6a](N[6a]C[6a]N[3])(N[6a]C[6a,6a])(CCCH){1|O<1>,2|C<3>,2|C<4>}	111.3190	0.000	1	111.3190	0.000	1	111.3190	0.000	1	111.3190	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CH3)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	113.6390	0.569	3	113.6390	0.323	3	113.6390	0.323	3	110.6659	14.161	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(O)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(O)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|C<4>}	109.1352	3.822	4	108.9023	10.010	12	108.9023	10.010	12	110.6659	14.161	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(O)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(O)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.7859	3.070	8	108.9023	10.010	12	108.9023	10.010	12	110.6659	14.161	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:S-4:H-1:	C[6]-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	C(C[6]C[6]2H)(CC[6a]HS)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	C(C[6]C[6]2H)(CC[6a]HS)(CH3)2	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	116.3860	0.250	2	116.3860	0.063	2	116.3860	0.063	2	110.6659	14.161	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:N-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NPdCC)(CC3)(H)	C(CC[6a]HN)(CH3)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN)	C(C[6a]C[6a]2)(NPdCC)(CC3)(H)	C(CC[6a]HN)(CH3)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	110.6659	14.161	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	110.3158	0.616	8	110.3158	0.380	8	110.3158	0.380	8	109.9990	0.781	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO){1|C<3>,2|H<1>}	109.1530	0.000	1	108.7320	0.354	2	108.7320	0.354	2	109.9990	0.781	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(C[6a]C[6a]2)2(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO){1|Cl<1>,1|C<3>,1|H<1>}	108.3110	0.000	1	108.7320	0.354	2	108.7320	0.354	2	109.9990	0.781	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:3:4:4:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C(C[6a]C[6a]2)2(CC[6a]CC)(CH3)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C(C[6a]C[6a]2)2(CC[6a]CC)(CH3)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.7370	0.000	1	110.7370	0.000	1	110.7370	0.000	1	110.7370	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-2:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6]HH)2(CC)	C(C[6]C[6]N[6])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CC[6]HH)2(CC)	C(C[6]C[6]N[6])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	110.1515	1.398	4	110.1515	1.955	4	110.1515	1.955	4	109.4892	4.093	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)2(CC)	C(C[6a]C[6a]N[6a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CC[6a]HH)2(CC)	C(C[6a]C[6a]N[6a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	108.1645	3.055	2	108.1645	9.336	2	108.1645	9.336	2	109.4892	4.093	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.7250	0.000	1	109.7250	0.000	1	109.7250	0.000	1	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	C(N[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	C(N[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NC)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NC)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.8470	0.000	1	110.8470	0.000	1	110.8470	0.000	1	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3410	0.000	1	109.3410	0.000	1	110.0303	0.356	3	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.3750	0.000	2	110.3750	0.000	2	110.0303	0.356	3	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(CH3)(OH)	C(N[5]C[5]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5]HH)(CH3)(OH)	C(N[5]C[5]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3115	0.316	2	109.3115	0.100	2	110.1903	2.720	9	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)2(OH)	C(N[5]C[5]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5]HH)2(OH)	C(N[5]C[5]2)(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.9915	2.501	2	110.9915	6.255	2	110.1903	2.720	9	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)2(OH)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5]HH)2(OH)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	109.9020	1.874	4	109.9020	3.511	4	110.1903	2.720	9	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	111.4990	0.000	1	111.4990	0.000	1	110.1903	2.720	9	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	109.7310	0.000	1	109.7310	0.000	1	109.9606	8.519	36	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	110.6760	0.000	1	110.6760	0.000	1	109.9606	8.519	36	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.5150	2.922	2	108.5150	8.537	2	109.9606	8.519	36	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	107.0860	0.000	1	107.0860	0.000	1	109.9606	8.519	36	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	108.5420	0.000	1	108.5420	0.000	1	109.9606	8.519	36	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)2(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)2(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	110.1839	3.069	30	110.1839	9.417	30	109.9606	8.519	36	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:P-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	C(C[6a]C[6a]2)(CC[6a]OP)(H)2	C[6a](C[6a]C[6a]H)2(CCOP)	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	C(C[6a]C[6a]2)(CC[6a]OP)(H)2	C[6a](C[6a]C[6a]H)2(CCOP){1|C<3>,2|H<1>}	113.1190	0.433	2	113.1190	0.187	2	113.1190	0.187	2	110.1087	6.594	53	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3677	0.652	3	109.3677	0.425	3	109.7154	3.064	7	109.7154	3.064	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.3360	0.000	1	108.3360	0.000	1	109.7154	3.064	7	109.7154	3.064	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.5180	2.693	2	109.5180	7.250	2	109.7154	3.064	7	109.7154	3.064	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.5330	0.000	1	112.5330	0.000	1	109.7154	3.064	7	109.7154	3.064	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.9530	0.000	1	107.9530	0.000	1	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.5750	0.000	1	110.5750	0.000	1	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.8940	1.175	2	108.8940	1.381	2	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.1093	1.552	3	112.1093	2.410	3	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.4350	0.000	1	108.4350	0.000	1	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.8750	0.000	1	109.8750	0.000	1	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.8410	0.000	1	109.8410	0.000	1	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.1960	0.000	1	110.1960	0.000	1	110.0901	2.896	11	110.0325	2.672	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]HH)(F)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8200	1.666	2	111.8200	2.775	2	111.8200	2.775	2	110.5756	2.556	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.6780	0.000	1	110.6780	0.000	1	110.6735	2.161	6	110.5756	2.556	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(C[6a]C[6a,6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(C[6a]C[6a,6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9100	0.000	1	109.9100	0.000	1	110.6735	2.161	6	110.5756	2.556	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.1130	0.000	1	110.1130	0.000	1	110.6735	2.161	6	110.5756	2.556	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OC)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.7725	2.938	2	110.7725	8.632	2	110.6735	2.161	6	110.5756	2.556	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	111.7950	0.000	1	111.7950	0.000	1	110.6735	2.161	6	110.5756	2.556	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.0375	1.240	2	109.0375	1.537	2	109.0375	1.537	2	110.5756	2.556	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.8510	0.048	2	109.8510	0.002	2	109.8510	0.002	2	110.7822	3.607	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.7885	0.139	2	112.7885	0.019	2	111.4030	5.769	3	110.7822	3.607	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|N<2>,2|H<1>}	108.6320	0.000	1	108.6320	0.000	1	111.4030	5.769	3	110.7822	3.607	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.5130	0.000	1	111.5130	0.000	1	111.5130	0.000	1	111.5130	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[5]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	C(C[5]C[5]S[5])(CC[6a]CO)(CHHO)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.7820	0.000	1	111.7820	0.000	1	111.7820	0.000	1	112.2000	0.172	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.2070	0.000	1	112.2070	0.000	1	112.4090	0.082	2	112.2000	0.172	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.6110	0.000	1	112.6110	0.000	1	112.4090	0.082	2	112.2000	0.172	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OCo)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OCo)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	105.8310	0.000	1	105.8310	0.000	1	109.5778	4.983	16	109.8506	5.835	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	109.3965	1.137	12	109.3965	1.293	12	109.5778	4.983	16	109.8506	5.835	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(CCCO){1|O<2>,4|C<3>}	112.3525	5.527	2	112.3525	30.553	2	109.5778	4.983	16	109.8506	5.835	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CHHN)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	109.9510	0.000	1	109.9510	0.000	1	109.5778	4.983	16	109.8506	5.835	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(CCCO)	C(C[6a]C[6a]O[6a])(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(CCCO){1|O<1>,4|C<3>}	112.0330	3.705	2	112.0330	13.729	2	112.0330	13.729	2	109.8506	5.835	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.7980	0.000	1	108.7980	0.000	1	111.0950	4.816	5	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	111.6693	2.055	4	111.6693	4.223	4	111.0950	4.816	5	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(HCo)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(HCo)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.5255	3.484	2	112.5255	12.138	2	112.2827	4.224	6	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:H-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(HY)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CH3)2(HY)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	112.1612	1.713	4	112.1612	2.936	4	112.2827	4.224	6	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(NN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHO)(CH3)(NN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	113.2837	0.043	3	113.2837	0.002	3	110.6439	3.656	44	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	113.2230	0.000	1	113.2230	0.000	1	110.6439	3.656	44	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CH3)2(NC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,1|C<4>,1|H<1>}	110.3805	1.836	38	110.3805	3.372	38	110.6439	3.656	44	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CH3)2(NN)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.3995	1.462	2	110.3995	2.136	2	110.6439	3.656	44	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:Br-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	C(CC[6a]CO)(Br)(F)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	C(CC[6a]CO)(Br)(F)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.1220	0.000	1	110.1220	0.000	1	110.1220	0.000	1	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.6040	0.000	1	108.6040	0.000	1	112.5790	4.055	6	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|C<4>}	113.2790	0.352	3	113.5153	0.306	4	112.5790	4.055	6	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.2240	0.000	1	113.5153	0.306	4	112.5790	4.055	6	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	C(CC[6a]CO)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.8090	0.000	1	112.8090	0.000	1	112.5790	4.055	6	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	C(CC[6a]CO)(Cl)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	C(CC[6a]CO)(Cl)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	109.5115	0.004	2	109.5115	0.000	2	109.5115	0.000	2	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	C(CC[6a]CO)(Cl)2(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	C(CC[6a]CO)(Cl)2(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.1625	1.163	2	109.1625	1.353	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	105.6475	0.623	2	105.6475	0.388	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.7830	0.000	1	108.7830	0.000	1	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3814	1.471	7	109.3814	2.163	7	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|Br<1>,1|C<3>,1|H<1>}	108.9930	0.000	1	108.6560	0.227	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.3190	0.000	1	108.6560	0.227	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OCu)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Cu)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OCu)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Cu)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	110.7720	0.550	2	110.7720	0.303	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OFe)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OFe)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO){1|C<3>,1|C<4>,1|H<1>}	110.3120	2.339	8	110.3120	5.471	8	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CCCO){1|H<1>,2|C<3>}	111.1560	2.906	2	111.1560	8.446	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Ge[5])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Ge[5])(C[6a]C[6a]H)(CCCO){1|Ge<4>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	110.9440	0.755	4	110.9440	0.570	4	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO){1|C<3>,1|C<4>,1|H<1>}	110.7625	1.747	4	110.7625	3.051	4	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|C<4>,1|H<1>}	110.0037	0.691	8	110.0064	0.478	12	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.0118	0.800	4	110.0064	0.478	12	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Si[5])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Si[5])(C[6a]C[6a]H)(CCCO){1|Si<4>,1|O<2>,2|C<3>,2|H<1>}	110.7299	1.621	7	110.7299	2.627	7	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OPd)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OPd)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	109.3410	4.759	2	109.3410	22.646	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OPt)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OPt)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	107.7325	2.228	2	107.7325	4.964	2	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OSb)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OSb)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	109.8428	0.943	10	109.8428	0.890	10	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OSn)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Sn)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CF3)2(OSn)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]Sn)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	110.1968	0.692	4	110.1968	0.479	4	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)2(OTi)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CF3)2(OTi)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.7535	1.564	12	110.7535	2.446	12	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.0800	0.262	3	108.0800	0.069	3	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	C(CC[6a]CO)(F)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.7840	0.000	1	110.7840	0.000	1	109.9676	2.898	87	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:F-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	C(CC[6a]CO)(F)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	C(CC[6a]CO)(F)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	106.4315	0.719	2	106.4315	0.517	2	106.4315	0.517	2	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[4,6a]C[5,6a])(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[4,6a]C[4,6,6]C[4,6a])(C[5,6a]C[5,6a]C[5])(CCCO)	C(C[6a]C[4,6a]C[5,6a])(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[4,6a]C[4,6,6]C[4,6a])(C[5,6a]C[5,6a]C[5])(CCCO){1|C<3>,1|O<1>,2|O<2>,3|C<4>}	110.3850	3.495	2	110.3850	12.212	2	110.3850	12.212	2	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.2180	0.000	1	112.2180	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.9117	0.719	4	110.9117	0.517	4	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	113.4350	0.000	1	113.4350	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.5170	0.563	3	113.5170	0.317	3	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.5830	0.000	1	110.5830	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCO)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.4270	0.000	1	111.4270	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.2730	0.000	1	112.2730	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.5685	1.139	2	112.5685	1.298	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	113.3130	0.000	1	113.3130	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.3290	4.121	2	111.3290	16.983	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	109.0960	0.000	1	109.0960	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.8628	1.316	8	109.8628	1.733	8	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHN)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	109.6555	2.012	2	109.6555	4.047	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHO)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.4177	0.521	3	108.4177	0.271	3	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[5]CC)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.4940	0.000	1	110.4940	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3445	3.883	2	109.3445	15.076	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.3955	0.788	2	114.3955	0.622	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.0973	0.256	3	109.0973	0.065	3	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CO)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|N<2>,2|H<1>}	110.6410	0.000	1	110.6410	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.0570	0.000	1	114.0570	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO){1|C<3>,2|H<1>}	113.3865	0.825	2	113.3865	0.681	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	110.7065	2.203	2	110.7065	4.852	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)2(OC)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.9790	2.985	2	112.9790	8.913	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OCr)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)2(OCr)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.4138	1.956	6	109.4138	3.826	6	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OCu)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)2(OCu)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9525	0.964	2	109.9525	0.929	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OFe)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)2(OFe)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.8438	0.613	4	109.8438	0.375	4	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6,6a]Br)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6,6a]Br)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	111.7300	0.892	2	111.7300	0.796	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCCO){1|C<3>,1|C<4>,1|H<1>}	111.4895	1.640	4	111.4895	2.691	4	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	109.9585	2.331	4	109.9585	5.434	4	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	111.1483	1.360	6	111.1483	1.849	6	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO){1|Br<1>,1|C<3>,1|H<1>}	112.3611	1.416	8	112.3649	2.004	16	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	112.3688	1.513	8	112.3649	2.004	16	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCO){1|C<3>,2|H<1>}	111.3848	1.281	12	111.3848	1.641	12	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	111.9615	1.521	6	111.9615	2.314	6	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	111.8965	3.129	2	111.8965	9.790	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OO)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CH3)2(OO)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8123	2.511	8	111.8123	6.305	8	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(OSi)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CH3)2(OSi)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCO){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	112.1510	0.884	2	112.1510	0.781	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8370	0.000	1	111.8370	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHS)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9795	1.090	2	109.9795	1.187	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.2310	0.000	1	111.2310	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5]CH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.5320	0.000	1	108.5320	0.000	1	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5]HH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.2055	0.077	2	112.2055	0.006	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.7695	1.471	2	109.7695	2.165	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CRuCC)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CRuCC)(CH3)(OH)	C(CC[6a]CO)(H)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.8825	0.532	2	107.8825	0.284	2	111.1660	3.760	132	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:S-2:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(F)3	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(F)3	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	106.9320	0.000	1	106.9320	0.000	1	106.9320	0.000	1	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(SC)	C(CC[6a]CS)(H)3	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CH3)2(SC)	C(CC[6a]CS)(H)3	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	112.1525	3.603	2	112.1525	12.980	2	112.1525	12.980	2	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:P-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(PO3)(NS)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP)	C(C[6a]C[6a]2)(CH3)(PO3)(NS)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP){1|C<3>,2|H<1>}	110.6520	0.000	1	110.6520	0.000	1	110.6520	0.000	1	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:P-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(PO3)(OH)	C(CC[6a]OP)(H)3	C[6a](C[6a]C[6a]H)2(CCOP)	C(C[6a]C[6a]2)(CH3)(PO3)(OH)	C(CC[6a]OP)(H)3	C[6a](C[6a]C[6a]H)2(CCOP){1|C<3>,2|H<1>}	112.5505	1.522	2	112.5505	2.318	2	112.5505	2.318	2	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC){1|C<3>,2|H<1>}	113.9846	1.887	5	113.9846	3.561	5	113.9846	3.561	5	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(OH)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(OH)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|O<2>}	109.6140	0.000	1	109.6140	0.000	1	109.6140	0.000	1	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:P-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]OO)(CH3)(OH)	C(CC[6a]OP)(H)3	C[6a](C[6a]C[6a]H)2(CCOP)	C(C[6a]C[6a]2)(PC[6a]OO)(CH3)(OH)	C(CC[6a]OP)(H)3	C[6a](C[6a]C[6a]H)2(CCOP){1|C<3>,2|H<1>}	112.2150	0.000	1	112.2150	0.000	1	112.2150	0.000	1	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[6a]-3:P[6]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CH3)(OH)	C(CC[6a]P[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CP[6]CO)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CH3)(OH)	C(CC[6a]P[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CP[6]CO){1|C<3>,2|H<1>}	112.8910	0.000	1	112.8910	0.000	1	112.8910	0.000	1	110.7800	4.163	302	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.6260	0.000	1	112.6260	0.000	1	112.6260	0.000	1	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	C(CC[6a]CO)(NN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	C(CC[6a]CO)(NN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO){1|C<3>,2|H<1>}	105.9590	0.000	1	105.9590	0.000	1	105.9590	0.000	1	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|C<4>}	107.4733	0.515	3	107.1750	0.533	4	108.2928	2.418	10	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	106.2800	0.000	1	107.1750	0.533	4	108.2928	2.418	10	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CC[6a]CO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CC[6a]CO)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.2055	0.200	2	107.2055	0.040	2	108.2928	2.418	10	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OC)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OC)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.4640	0.352	2	110.4640	0.124	2	108.2928	2.418	10	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CHHO)(OH)	C(CC[6a]CO)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.9730	0.000	1	109.9730	0.000	1	108.2928	2.418	10	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	C(CC[6a]CO)(ON)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHO)(CF3)(OH)	C(CC[6a]CO)(ON)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.9160	0.000	1	108.9160	0.000	1	108.2928	2.418	10	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:P-4:O-2:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(PO3)(OH)	C(CC[6a]OP)(NN)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCOP)	C(C[6a]C[6a]2)(CHHN)(PO3)(OH)	C(CC[6a]OP)(NN)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCOP){1|C<3>,2|H<1>}	113.9175	0.606	2	113.9175	0.367	2	113.9175	0.367	2	109.2391	7.469	14	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.9640	0.000	1	108.9640	0.000	1	108.9640	0.000	1	108.9640	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)(CH3)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CHHN)(CH3)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	113.4670	0.000	1	113.4670	0.000	1	113.4670	0.000	1	113.4670	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.9550	0.000	1	113.9550	0.000	1	113.9550	0.000	1	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(CNO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(CNO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.5410	0.000	1	107.5410	0.000	1	109.0000	2.112	4	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(COO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.1205	1.042	2	110.1205	1.085	2	109.0000	2.112	4	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	C(CC[6a]CO)(CNO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CH3)(OH)	C(CC[6a]CO)(CNO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.2180	0.000	1	108.2180	0.000	1	109.0000	2.112	4	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	C(CC[6a]CO)(CNO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFH)(CH3)(OH)	C(CC[6a]CO)(CNO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.2765	0.347	2	110.2765	0.121	2	110.2765	0.121	2	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	106.9650	0.816	2	106.9650	0.666	2	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	C(CC[6a]CO)(CCO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	C(CC[6a]CO)(CCO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	111.3500	0.274	2	111.3500	0.075	2	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.7415	0.161	2	111.7415	0.026	2	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.7690	0.965	3	112.7690	0.931	3	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.7840	0.000	1	112.7840	0.000	1	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CF3)(OH)	C(CC[6a]CO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.0480	0.000	1	111.0480	0.000	1	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	C(CC[6a]CO)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CHHN)(OH)	C(CC[6a]CO)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO){1|C<3>,2|H<1>}	112.4890	0.000	1	112.4890	0.000	1	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CF)(CCHH)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.4530	0.467	2	112.4530	0.218	2	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C(CC[6a]CO)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(OH)	C(CC[6a]CO)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.7690	0.000	2	108.7690	0.000	2	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	C(CC[6a]CO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.2250	0.000	1	111.2250	0.000	1	111.0829	4.103	17	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	C(CC[6a]CO)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHN)(OH)	C(CC[6a]CO)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.9330	0.000	1	110.9330	0.000	1	110.9374	4.786	8	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.3695	0.745	2	110.3695	0.554	2	110.9374	4.786	8	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	C(CC[6a]CO)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(CF3)(OH)	C(CC[6a]CO)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.0740	0.000	1	114.0740	0.000	1	110.9374	4.786	8	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)(CH3)(OH)	C(CC[6a]CO)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	106.8850	0.000	1	106.8850	0.000	1	110.9374	4.786	8	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)2(OH)	C(CC[6a]CO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHN)2(OH)	C(CC[6a]CO)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.7440	0.004	2	110.7440	0.000	2	110.9374	4.786	8	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	C(CC[6a]CO)(NCC)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	C(CC[6a]CO)(NCC)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	113.3800	0.000	1	113.3800	0.000	1	110.9374	4.786	8	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(NHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	113.2660	0.000	1	113.2660	0.000	1	113.2660	0.000	1	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:P-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	C(CC[6a]OP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCOP)	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	C(CC[6a]OP)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCOP){1|C<3>,2|H<1>}	114.1070	0.000	2	114.1070	0.000	2	114.1070	0.000	2	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:1:1:	3:3:4:	C[6a]-3:S-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C(CC[6a]CS)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C(CC[6a]CS)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	114.8000	0.000	1	114.8000	0.000	1	114.8000	0.000	1	111.1860	4.834	36	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:2:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:O-2:	C-4:C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C(CC[6a]C[5]O)(C[6a]C[6a]2)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C(CC[6a]C[5]O)(C[6a]C[6a]2)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	111.6875	1.406	2	111.6875	1.978	2	111.6875	1.978	2	111.6875	1.978	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(CC[6a]CO)(CCN)2(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CF3)(OPb)	C(CC[6a]CO)(CCN)2(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.3475	0.910	2	109.3475	0.828	2	110.2580	1.021	5	110.5092	1.195	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CC[6a]CO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CHHO)(OH)	C(CC[6a]CO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.6970	0.567	2	110.6970	0.322	2	110.2580	1.021	5	110.5092	1.195	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CC[6a]CO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CC[6a]CO)(CCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.2010	0.000	1	111.2010	0.000	1	110.2580	1.021	5	110.5092	1.195	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(COO)(NHH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|Br<1>,1|C<3>,1|H<1>}	111.7650	0.000	1	111.7650	0.000	1	111.7650	0.000	1	110.5092	1.195	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-2:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[5]HH)2(CN)	C(C[5]C[5]2Mn)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CC[5]HH)2(CN)	C(C[5]C[5]2Mn)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	111.2560	1.137	2	111.2560	1.293	2	111.2560	1.293	2	110.8593	4.483	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OCo)	C(CC[6a]CO)(CC[6]CO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OCo)	C(CC[6a]CO)(CC[6]CO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	110.8330	0.000	1	110.8330	0.000	1	110.8176	4.890	19	110.8593	4.483	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	C(CC[6a]CO)(CC[6]CO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	C(CC[6a]CO)(CC[6]CO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	111.4795	0.013	2	111.4795	0.000	2	110.8176	4.890	19	110.8593	4.483	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	C(CC[6a]CO)2(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CCHH)(CH3)(OH)	C(CC[6a]CO)2(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	110.5087	2.990	10	110.5087	8.937	10	110.8176	4.890	19	110.8593	4.483	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CCHH)2(OH)	C(CC[6a]CO)2(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO)	C(C[6a]C[6a]N[6a])(CCHH)2(OH)	C(CC[6a]CO)2(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCO){1|C<3>,2|H<1>}	111.1092	1.024	6	111.1092	1.049	6	110.8176	4.890	19	110.8593	4.483	21	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.0915	1.262	2	111.0915	1.593	2	112.1570	4.202	3	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	114.2880	0.000	1	114.2880	0.000	1	112.1570	4.202	3	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:F-1:F-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CCFF)2(OLi)	C(CC[6a]CO)(CF3)(F)2	C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[5,6a]C[6a])(CCFF)2(OLi)	C(CC[6a]CO)(CF3)(F)2	C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(CCCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	111.3015	1.043	2	111.3015	1.088	2	111.3015	1.088	2	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	C(CC[6a]CO)(CC[6a]HO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CF3)(OH)	C(CC[6a]CO)(CC[6a]HO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.3410	0.000	1	111.3410	0.000	1	111.7127	1.803	3	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C(CC[6a]CO)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCFF)(OH)	C(CC[6a]CO)(CCFF)(F)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8985	1.843	2	111.8985	3.398	2	111.7127	1.803	3	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C(CC[6a]CO)(CHHN)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2H)(CCHH)(OH)	C(CC[6a]CO)(CHHN)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	111.0080	1.173	8	111.0080	1.377	8	111.0080	1.377	8	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	C(CC[6a]CO)(CCl2C)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	C(CC[6a]CO)(CCl2C)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.9810	0.000	1	112.9810	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.9250	0.000	1	111.9250	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCFF)(CCHH)(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.1615	0.022	2	113.1615	0.000	2	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	C(CC[6a]CO)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CFHH)(OH)	C(CC[6a]CO)(CHHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	114.0300	0.584	2	114.0300	0.341	2	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.5695	4.003	2	112.5695	16.023	2	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	108.3220	0.000	1	108.3220	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	109.1990	0.000	1	109.1990	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)2(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OH)	C(CC[6a]CO)2(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.3099	2.275	8	112.3099	5.175	8	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.4570	0.000	1	108.4570	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CC[6a]HN)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.2030	0.000	1	109.2030	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHH)2(OH)	C(CC[6a]CO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.1780	0.000	1	113.1780	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CO)(CCHH)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.2125	0.192	2	111.2125	0.037	2	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	C(CC[6a]CO)(CCHH)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	114.3600	0.000	1	114.3600	0.000	1	112.0021	5.039	24	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	C(CC[6a]CO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	C(CC[6a]CO)(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	113.7970	0.000	1	113.7970	0.000	1	113.7970	0.000	1	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:S-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	C(CC[6a]CO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CFFS)(CH3)(OH)	C(CC[6a]CO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.7220	0.000	1	109.7220	0.000	1	109.7220	0.000	1	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(OH)	C(CC[6a]CO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CHHS)(CH3)(OH)	C(CC[6a]CO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.8870	0.433	2	111.8870	0.187	2	111.8870	0.187	2	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:Si-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(SiC3)(OC)	C(CC[6a]SiO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CSiCO)	C(C[6a]C[6a]2)(CCHH)(SiC3)(OC)	C(CC[6a]SiO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(CSiCO){1|C<3>,2|H<1>}	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	C(CC[6a]C[6]C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	C(CC[6a]C[6]C)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	109.3980	0.000	1	109.3980	0.000	1	109.3980	0.000	1	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(OH)	C(CC[6a]C[6]O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(OH)	C(CC[6a]C[6]O)(CN[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	111.0730	0.000	1	111.0730	0.000	1	111.0730	0.000	1	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:1:1:	3:3:4:	C[6a]-3:S-4:C-4:C-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C(CC[6a]CS)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS)	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C(CC[6a]CS)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	116.1110	0.000	1	116.1110	0.000	1	116.1110	0.000	1	111.7677	3.834	48	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:N-2:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(NN)	C(CC[6a]CN)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHO)(CH3)(NN)	C(CC[6a]CN)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.0547	1.947	3	111.0547	3.792	3	111.0547	3.792	3	110.0753	7.177	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(OH)	C(CC[6a]CN)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHO)(CH3)(OH)	C(CC[6a]CN)(CC[6a]CO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.7500	0.196	3	107.7500	0.038	3	107.7500	0.038	3	110.0753	7.177	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C[4]-4:C-4:O-2:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[4]C[4]2H)(CCHO)(OH)	C(CC[6a]C[4]O)(CHHN)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[4]CO)	C(C[6a]C[6a]2)(C[4]C[4]2H)(CCHO)(OH)	C(CC[6a]C[4]O)(CHHN)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[4]CO){1|C<3>,2|H<1>}	114.1130	0.000	1	114.1130	0.000	1	114.1130	0.000	1	110.0753	7.177	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	C(CC[6a]CO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CF3)(OH)	C(CC[6a]CO)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.3175	0.042	2	111.3175	0.002	2	109.4705	2.961	8	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(CH3)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(CH3)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.0870	0.000	2	107.0870	0.000	2	109.4705	2.961	8	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	109.4100	0.000	1	109.4100	0.000	1	109.4705	2.961	8	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(CC[6a]CO)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.6810	0.000	1	108.6810	0.000	1	109.4705	2.961	8	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCH)(CH3)(OH)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.6130	0.000	1	110.6130	0.000	1	109.4705	2.961	8	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CC[6a]CO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCCH)(OH)	C(CC[6a]CO)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.2510	0.000	1	110.2510	0.000	1	109.4705	2.961	8	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCHN)(CF3)(OH)	C(CC[6a]CO)(CH3)(NOO)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.6450	0.000	1	108.6450	0.000	1	111.7170	8.525	3	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)(OH)	C(CC[6a]CO)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHN)(CH3)(OH)	C(CC[6a]CO)(CH3)(NCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	113.2530	1.701	2	113.2530	2.894	2	111.7170	8.525	3	110.0832	4.879	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCO)(CH3)(OC)	C(CC[6a]CO)(CCHH)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CCCO)(CH3)(OC)	C(CC[6a]CO)(CCHH)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.7600	0.000	1	110.7600	0.000	1	110.7600	0.000	1	110.7600	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC[6a]CO)(CH3)2(C)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC[6a]CO)(CH3)2(C)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	110.9392	4.283	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)2(OH)	C(CC[6a]CO)(CH3)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCCH)2(OH)	C(CC[6a]CO)(CH3)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	111.9832	0.590	4	111.9832	0.348	4	111.8586	0.247	7	110.9392	4.283	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(CC[6a]CO)(CCHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(CC[6a]CO)(CCHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO){1|C<3>,2|H<1>}	111.8030	0.000	1	111.9060	0.021	2	111.8586	0.247	7	110.9392	4.283	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(CC[6a]CO)(CCHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO)	C(C[6a]C[6a]2)(CC[6a]2H)(CCCH)(OH)	C(CC[6a]CO)(CCHH)(CHHN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCO){1|Cl<1>,1|C<3>,1|H<1>}	112.0090	0.000	1	111.9060	0.021	2	111.8586	0.247	7	110.9392	4.283	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C(CC[6a]CO)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(OH)	C(CC[6a]CO)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.2650	0.000	1	111.2650	0.000	1	111.8586	0.247	7	110.9392	4.283	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C[3]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	C(C[3]C[3]2H)(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.5510	2.284	2	111.5510	5.216	2	111.5510	5.216	2	110.9392	4.283	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	N[5]-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]CH)(CH3)(OH)	C(N[5]C[5]2H)(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CN[5]CH)(CH3)(OH)	C(N[5]C[5]2H)(CC[6a]CO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	107.3670	0.000	1	107.3670	0.000	1	107.3670	0.000	1	110.9392	4.283	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(OC)	C(CC[6a]CO)(CH3)2(CC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)(CH3)(OC)	C(CC[6a]CO)(CH3)2(CC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	110.6840	0.000	1	110.6840	0.000	1	110.6840	0.000	1	110.6840	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.7375	0.103	2	111.7375	0.011	2	111.5498	0.209	5	111.5498	0.209	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(CCHH)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(CCHH)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.0380	0.000	1	111.0380	0.000	1	111.5498	0.209	5	111.5498	0.209	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(CH3)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)(CH3)(OH)	C(CC[6a]CO)(CH3)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	112.1100	0.000	1	112.1100	0.000	1	111.5498	0.209	5	111.5498	0.209	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C(CC[6a]CO)(CH3)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]HO)(CC3)(OH)	C(CC[6a]CO)(CH3)2(CCH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	111.1260	0.000	1	111.1260	0.000	1	111.5498	0.209	5	111.5498	0.209	5	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(OCo)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(OCo)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.9580	1.198	8	108.9580	1.435	8	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(OCr)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(OCr)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.6778	2.267	12	109.6778	5.141	12	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|C<4>}	108.6962	1.415	4	109.5141	2.597	15	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.8115	1.634	11	109.5141	2.597	15	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(OMg)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(OMg)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	108.7300	1.045	2	108.7300	1.092	2	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(ORu)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CC3)2(ORu)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	110.4365	0.767	2	110.4365	0.589	2	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)2(OZn)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC3)2(OZn)	C(CC[6a]CO)(CH3)3	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	109.4680	3.666	4	109.4680	13.437	4	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CCHH)(CC3)(OH)	C(CC[6a]CH)(CC[6a]CO)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	114.0480	0.124	2	114.0480	0.015	2	109.6624	4.337	45	109.6624	4.337	45	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(C[6a]C[6a]2)2(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(C[6a]C[6a]2)2(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.7770	0.000	1	107.7770	0.000	1	107.7770	0.000	1	107.7770	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.0610	0.000	1	111.0610	0.000	1	111.0610	0.000	1	110.2827	2.455	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.9160	0.000	1	110.9160	0.000	1	111.0790	0.053	2	110.2827	2.455	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.2420	0.000	1	111.2420	0.000	1	111.0790	0.053	2	110.2827	2.455	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.2782	2.055	4	111.2782	4.222	4	111.2782	4.222	4	110.2827	2.455	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-3:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)2(OCo2)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5]HH)2(OCo2)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	109.4540	1.684	2	109.4540	2.837	2	109.2238	0.834	6	110.2827	2.455	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:O-3:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]HH)2(ONi2)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO)	C(C[6a]C[6a]2)(CN[5]HH)2(ONi2)	C(N[5]C[5]N[5])(CC[6a]CO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	109.1088	0.626	4	109.1088	0.392	4	109.2238	0.834	6	110.2827	2.455	13	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.2825	1.150	2	108.2825	1.324	2	108.2825	1.324	2	109.7513	7.134	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.6890	0.000	1	112.6890	0.000	1	112.6890	0.000	1	109.7513	7.134	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	112.1310	0.000	1	112.1310	0.000	1	112.1310	0.000	1	109.5727	5.709	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	108.2935	1.265	2	108.2935	1.600	2	108.2935	1.600	2	109.5727	5.709	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.4895	3.675	2	110.4895	13.504	2	110.4895	13.504	2	109.3033	10.973	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	C(C[6a]C[6a]2)(CC[6a]CN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	C(C[6a]C[6a]2)(CC[6a]CN)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	106.9310	0.000	1	106.9310	0.000	1	106.9310	0.000	1	109.3033	10.973	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.6770	0.000	1	111.6770	0.000	1	111.6770	0.000	1	111.6770	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	113.8410	0.000	1	113.8410	0.000	1	112.6040	3.060	2	112.6040	3.060	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.3670	0.000	1	111.3670	0.000	1	112.6040	3.060	2	112.6040	3.060	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6a])2(CCCN)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6a])2(CCCN){1|O<2>,2|C<3>}	109.9188	2.270	4	109.9188	5.153	4	109.9188	5.153	4	109.9188	5.153	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(NCC)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6,6,6a])(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]N[6a])(CH3)2(NCC)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6,6,6a])(C[6a]C[6a]H)(CCCN){1|C<3>,1|C<4>,1|H<1>}	107.7820	4.617	2	107.7820	21.320	2	107.7820	21.320	2	109.5225	11.335	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:C-4:	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6,6a])(N[6a]C[6a]C)(CCCN)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6,6a])(N[6a]C[6a]C)(CCCN){1|O<1>,2|C<3>}	111.2630	0.752	2	111.2630	0.566	2	111.2630	0.566	2	109.5225	11.335	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	109.9290	2.294	2	109.9290	5.262	2	109.9290	5.262	2	110.0782	2.635	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN){1|C<3>,2|H<1>}	109.6150	1.289	14	109.6150	1.662	14	110.1869	3.732	18	110.0782	2.635	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)2(NOO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN)	C(C[6a]C[6a]N[6a])(CH3)2(NOO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCN){1|C<3>,1|H<1>,1|N<2>}	112.1885	2.661	4	112.1885	7.078	4	110.1869	3.732	18	110.0782	2.635	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6a]C)(N[6a]C[6a])(CCCN)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6a]C)(N[6a]C[6a])(CCCN){1|O<1>,2|C<3>}	109.9433	0.825	8	109.9433	0.681	8	109.9123	0.798	10	110.0782	2.635	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(CCCN)	C(C[6a]N[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(CCCN){1|O<1>,2|C<3>}	109.7885	1.541	2	109.7885	2.374	2	109.9123	0.798	10	110.0782	2.635	30	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	106.8950	0.000	1	106.8950	0.000	1	106.3005	0.707	2	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	105.7060	0.000	1	105.7060	0.000	1	106.3005	0.707	2	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	110.7270	3.379	2	110.7270	11.415	2	110.3663	4.136	6	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(CC3){4|C<3>}	108.9640	0.553	2	108.9640	0.306	2	110.3663	4.136	6	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CC3){1|H<1>,1|N<3>,3|C<3>}	111.4080	1.611	2	111.4080	2.595	2	110.3663	4.136	6	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CC3){1|C<4>,1|H<1>,2|C<3>}	112.0195	3.658	2	112.0195	13.380	2	112.0195	13.380	2	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6,6a]-3:C-4:	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6,6a]C[6,6a]O[6])(CC3)	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6,6a]C[6,6a]O[6])(CC3){1|C<4>,4|C<3>}	110.9102	2.882	6	110.9102	8.304	6	110.9102	8.304	6	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3){1|C<4>,3|C<3>}	111.5322	3.909	6	111.1264	11.594	8	111.1264	11.594	8	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3){1|H<1>,3|C<3>}	109.9090	0.892	2	111.1264	11.594	8	111.1264	11.594	8	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.5875	0.537	2	112.5875	0.288	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.5945	3.498	2	110.5945	12.236	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	105.7310	0.000	1	105.7310	0.000	1	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|H<1>}	113.5360	0.000	1	113.5360	0.000	1	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.1700	0.000	1	113.1700	0.000	1	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.4660	0.000	1	109.4660	0.000	1	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.2310	0.000	1	112.2310	0.000	1	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.4715	0.264	2	113.4715	0.070	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	112.2750	0.106	2	112.2750	0.011	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)2(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<2>,1|C<3>,1|H<1>}	109.0065	2.708	2	109.0065	7.331	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CCN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CCN)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.8162	4.717	4	109.8162	22.252	4	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CCO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CCO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.6385	2.495	40	110.6385	6.223	40	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|N<3>}	109.7380	0.298	2	109.9460	1.660	4	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	110.1540	2.172	2	109.9460	1.660	4	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	111.1153	1.563	4	110.6784	3.630	8	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.0585	1.893	2	110.6784	3.630	8	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CHH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<4>,2|C<3>}	111.4245	2.715	2	110.6784	3.630	8	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CHW)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CHW)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.0701	2.486	8	110.0701	6.179	8	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.0135	2.381	2	111.0135	5.668	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|N<3>}	110.7155	1.679	4	110.7155	2.818	4	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3)	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3){1|C<3>,2|H<1>}	111.6310	2.517	4	111.6310	6.333	4	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Br<1>,1|C<3>,1|H<1>}	111.5630	0.190	2	111.2221	2.120	14	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)2(COO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.1653	1.574	12	111.2221	2.120	14	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.0370	0.327	2	112.0370	0.107	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	113.5015	0.224	2	113.5015	0.050	2	110.8428	5.406	107	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,1|H<1>,1|O<2>}	106.5040	0.000	1	108.2750	6.273	2	110.0455	6.324	4	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.0460	0.000	1	108.2750	6.273	2	110.0455	6.324	4	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.5320	0.000	1	111.5320	0.000	1	110.0455	6.324	4	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	C(CC[6a]CN)(F)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	112.1000	0.000	1	112.1000	0.000	1	110.0455	6.324	4	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(CCCN)	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(CCCN){2|H<1>,3|C<3>}	115.4700	0.000	1	115.4700	0.000	1	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	113.2480	0.000	1	113.2480	0.000	1	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	107.7470	0.000	1	107.7470	0.000	1	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.5110	0.594	2	110.5110	0.353	2	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	112.5460	0.000	1	112.5460	0.000	1	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.7920	2.999	4	110.7920	8.995	4	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	108.6420	0.000	1	108.6420	0.000	1	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCN){1|C<4>,1|H<1>,3|C<3>}	111.3835	1.101	2	111.3835	1.212	2	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCN){1|C<4>,1|H<1>,3|C<3>}	112.0885	1.046	2	112.0885	1.094	2	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,1|C<4>,1|H<1>}	110.7866	2.204	28	110.9170	5.011	32	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CH3)2(NCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.8300	2.602	4	110.9170	5.011	32	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CH3)2(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.6090	2.503	2	111.6090	6.266	2	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)2(NOO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(CH3)2(NOO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCN){1|H<1>,2|C<3>}	112.5595	2.753	2	112.5595	7.578	2	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	115.1020	0.000	1	115.1020	0.000	1	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	113.2460	0.000	1	113.2460	0.000	1	111.2229	5.207	53	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	112.8330	0.000	1	112.8330	0.000	1	112.8330	0.000	1	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:P-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP)	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP){1|C<3>,2|H<1>}	112.0760	0.000	1	112.0760	0.000	1	112.0760	0.000	1	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[3]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C(CC[6a]C[3]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CC)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C(CC[6a]C[3]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CC){1|C<3>,2|H<1>}	110.3067	3.250	4	110.3067	10.563	4	110.3067	10.563	4	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	C(CC[6a]C[5]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	C(CC[6a]C[5]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	113.4060	0.000	1	113.4060	0.000	1	113.4060	0.000	1	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	112.1115	0.125	2	112.1115	0.016	2	112.1115	0.016	2	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	108.9990	0.000	1	108.9990	0.000	1	108.9990	0.000	1	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:P-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP)	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP){1|C<3>,2|H<1>}	113.1550	0.000	1	113.1550	0.000	1	112.8220	0.222	2	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[6a]-3:P-4:C-4:N-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP)	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	C(CC[6a]NP)(H)3	C[6a](C[6a]C[6a]H)2(CCNP){1|C<3>,2|H<1>}	112.4890	0.000	1	112.4890	0.000	1	112.8220	0.222	2	110.9345	5.701	200	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C(CC[6a]CC)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.4030	0.000	1	108.4030	0.000	1	105.9837	4.784	3	105.7518	3.405	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C(CC[6a]CC)(OC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	104.7740	0.888	2	104.7740	0.789	2	105.9837	4.784	3	105.7518	3.405	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(CC[6a]CN)(NN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)(CH3)(NCC)	C(CC[6a]CN)(NN)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	105.0560	0.000	1	105.0560	0.000	1	105.0560	0.000	1	105.7518	3.405	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	109.7950	0.000	1	109.7950	0.000	1	109.4945	0.181	2	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	109.1940	0.000	1	109.1940	0.000	1	109.4945	0.181	2	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[5]C)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[5]C)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.1595	0.810	2	112.1595	0.656	2	111.0375	1.813	8	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.8740	0.000	1	110.8740	0.000	1	111.0375	1.813	8	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.7250	0.144	2	111.7250	0.021	2	111.0375	1.813	8	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(CC[6a]CC)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.4510	0.000	1	109.4510	0.000	1	111.0375	1.813	8	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C(CC[6a]CC)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.1030	2.065	2	110.1030	4.263	2	111.0375	1.813	8	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C(CC[6a]CC)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.3097	1.758	3	111.3097	3.092	3	111.3097	3.092	3	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,1|H<1>,1|O<2>}	111.2890	0.000	1	111.2890	0.000	1	110.3080	1.925	2	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	C(CC[6a]CN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	C(CC[6a]CN)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	109.3270	0.000	1	109.3270	0.000	1	110.3080	1.925	2	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	C(CC[6a]CN)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	C(CC[6a]CN)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	109.1890	0.000	1	109.1890	0.000	1	111.2092	3.921	4	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	C(CC[6a]CN)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	C(CC[6a]CN)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.4340	0.000	1	111.4340	0.000	1	111.2092	3.921	4	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)2(NOO)	C(CC[6a]CN)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CHHN)2(NOO)	C(CC[6a]CN)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	112.1070	2.454	2	112.1070	6.020	2	111.2092	3.921	4	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:P-4:N-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	C(CC[6a]NP)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCNP)	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	C(CC[6a]NP)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCNP){1|C<3>,2|H<1>}	109.1000	0.000	1	109.1000	0.000	1	109.1000	0.000	1	110.7886	2.180	20	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	C(CC[6a]CN)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	C(CC[6a]CN)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	108.9140	0.000	1	108.9140	0.000	1	108.9140	0.000	1	108.9140	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.9070	0.000	1	111.9070	0.000	1	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.5980	0.000	1	111.5980	0.000	1	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CF3)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C(CC[6a]CC)(CF3)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.1350	1.041	2	110.1350	1.083	2	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|H<1>}	109.6200	0.000	1	109.6200	0.000	1	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3)	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3){1|C<3>,2|H<1>}	111.3660	1.146	2	111.3660	1.312	2	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)2(COO)	C(CC[6a]CC)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.7810	0.782	2	107.7810	0.612	2	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.0790	0.000	1	112.0790	0.000	1	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.4810	0.000	1	110.4810	0.000	1	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CFFH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C(CC[6a]CC)(CFFH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.1440	0.000	1	108.1440	0.000	1	110.1994	2.771	12	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(CC[6a]CC)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C(CC[6a]CC)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.1790	0.000	1	110.1790	0.000	1	110.6730	0.289	3	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(SCOO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C(CC[6a]CC)(SCOO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.9200	0.461	2	110.9200	0.213	2	110.6730	0.289	3	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6]-4:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	112.5110	0.000	1	112.5110	0.000	1	112.5110	0.000	1	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.0850	0.000	1	111.0850	0.000	1	111.0850	0.000	1	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	C(CC[6a]CN)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.0620	0.000	1	111.0620	0.000	1	111.3735	0.194	2	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-3:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	C(CC[6a]CN)(CH3)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(CCCN)	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	C(CC[6a]CN)(CH3)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(CCCN){2|H<1>,3|C<3>}	111.6850	0.000	1	111.6850	0.000	1	111.3735	0.194	2	110.5661	2.125	19	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(CF3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C(CC[6a]CC)(CF3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:3:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C(CC[6a]CC)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.9445	0.325	2	109.9445	0.105	2	109.9445	0.105	2	109.9445	0.105	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.4010	0.000	1	113.4010	0.000	1	110.7713	8.548	3	110.7713	8.548	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:3:4:2:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C(C[6a]C[6a]2)2(CC[6a]CC)(OH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.4565	2.593	2	109.4565	6.723	2	110.7713	8.548	3	110.7713	8.548	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CC[6]HH)2(CCu2C)	C(C[6]C[6]N[6])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CC[6]HH)2(CCu2C)	C(C[6]C[6]N[6])(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	108.6353	0.649	4	108.6353	0.422	4	108.6353	0.422	4	108.6353	0.422	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.8380	0.000	1	111.8380	0.000	1	110.3360	4.512	2	110.3360	4.512	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)2	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)2	C(C[6a]C[6a]2)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.8340	0.000	1	108.8340	0.000	1	110.3360	4.512	2	110.3360	4.512	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.8610	0.000	1	111.8610	0.000	1	110.2590	5.133	2	110.2590	5.133	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	108.6570	0.000	1	108.6570	0.000	1	110.2590	5.133	2	110.2590	5.133	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.5630	0.000	1	108.5630	0.000	1	109.2310	0.892	2	109.2310	0.892	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(OH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.8990	0.000	1	109.8990	0.000	1	109.2310	0.892	2	109.2310	0.892	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.5680	0.000	1	107.5680	0.000	1	108.8165	3.118	2	108.8165	3.118	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:4:3:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.0650	0.000	1	110.0650	0.000	1	108.8165	3.118	2	108.8165	3.118	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.1647	0.705	4	110.1647	0.497	4	109.8245	0.819	6	109.8245	0.819	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.3650	0.000	1	108.3650	0.000	1	109.8245	0.819	6	109.8245	0.819	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	3:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.9230	0.000	1	109.9230	0.000	1	109.8245	0.819	6	109.8245	0.819	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a,6a])2(CC3)	C(C[6a]N[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a,6a])2(CC3){1|C<3>,1|N<2>,1|N<3>}	109.6845	2.238	2	109.8360	3.067	11	109.8360	3.067	11	109.8360	3.067	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[6a]N[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a,6a])2(CC3)	C(C[6a]N[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a,6a])2(CC3){1|C<3>,2|N<2>}	109.8697	1.789	9	109.8360	3.067	11	109.8360	3.067	11	109.8360	3.067	11	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	2:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(CC3){1|C<3>,2|N<3>}	109.9977	1.903	6	109.9977	3.621	6	109.9977	3.621	6	109.9977	3.621	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	C(CC[6a]CC)(Cl)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	C(CC[6a]CC)(Cl)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	107.3720	0.000	1	107.3720	0.000	1	107.3720	0.000	1	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CF3)(CH3)2	C(CC[6a]CC)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CC3)	C(C[6a]C[6a,6a]N[6a])(CF3)(CH3)2	C(CC[6a]CC)(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CC3){1|H<1>,4|C<3>}	110.1010	0.718	2	110.1010	0.516	2	110.1010	0.516	2	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5,6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a])(CC3)	C(C[6a]C[5,6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a])(CC3){1|C<4>,1|O<1>,3|C<3>}	110.4070	1.375	2	110.4070	1.890	2	110.4070	1.890	2	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:O[6a]-2:C-4:	C(C[6a]C[5,6a]O[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(O[6a]C[6a])(CC3)	C(C[6a]C[5,6a]O[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(O[6a]C[6a])(CC3){2|O<1>,3|C<3>}	109.9400	1.884	2	109.9400	3.548	2	109.9400	3.548	2	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[5a,6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a])(CC3)	C(C[6a]C[5a,6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a])(CC3){1|H<1>,1|S<2>,3|C<3>}	110.0135	1.360	6	110.0135	1.851	6	110.0135	1.851	6	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CF3)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CC3)	C(C[6a]C[6a,6a]N[6a])(CF3)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CC3){1|H<1>,4|C<3>}	111.0358	1.679	4	111.0358	2.820	4	111.0358	2.820	4	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	114.0200	0.000	1	114.0200	0.000	1	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CC3){1|C<4>,4|C<3>}	110.5847	1.752	3	110.5847	3.070	3	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,1|C<4>,1|H<1>}	109.8738	1.914	6	109.8840	3.488	24	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,1|H<1>,1|N<3>}	110.1567	1.738	6	109.8840	3.488	24	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,1|H<1>,1|S<3>}	110.1295	2.319	6	109.8840	3.488	24	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|C<4>}	109.4320	1.984	3	109.8840	3.488	24	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|N<3>,1|O<1>,1|S<2>}	109.3203	2.199	3	109.8840	3.488	24	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(CC3){1|C<3>,1|H<1>}	109.5190	1.624	6	109.5190	2.638	6	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(CC3){1|C<4>,2|C<3>}	110.3490	0.892	3	110.3490	0.796	3	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3){1|C<3>,1|N<2>}	109.8913	0.552	3	109.8211	0.255	9	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3){1|C<3>,1|N<3>}	109.7860	0.531	6	109.8211	0.255	9	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	110.3630	2.400	3	110.3630	5.758	3	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHO)2(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CHHO)2(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	110.2090	0.000	1	110.2090	0.000	1	110.0168	2.748	50	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CC3)	C(C[6a]C[6a]O[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CC3){1|C<3>,1|C<4>,1|O<1>}	109.5863	1.372	3	109.5588	1.084	6	109.5588	1.084	6	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:O[6a]-2:C-4:	C(C[6a]C[6a]O[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CC3)	C(C[6a]C[6a]O[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(CC3){1|O<1>,2|C<3>}	109.5313	0.909	3	109.5588	1.084	6	109.5588	1.084	6	110.0094	2.451	73	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(CH3)2	C(CC[6a]CC)(Cl)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CClHH)(CH3)2	C(CC[6a]CC)(Cl)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3){3|C<3>,3|H<1>}	111.7860	0.000	1	111.7860	0.000	1	111.7860	0.000	1	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.1703	0.594	3	107.1703	0.352	3	108.0668	2.138	6	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.1550	0.000	1	107.1550	0.000	1	108.0668	2.138	6	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.2280	0.000	1	110.2280	0.000	1	108.0668	2.138	6	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C(CC[6a]CC)(F)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.5070	0.000	1	109.5070	0.000	1	108.0668	2.138	6	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(CC[6a]CC)(F)2(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(CC[6a]CC)(F)2(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.9610	0.000	1	108.9610	0.000	1	108.9610	0.000	1	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[6a]-3:C-4:	C(C[6a]C[4,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[4,6a]C[4,6a]P[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[4,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[4,6a]C[4,6a]P[4])(C[6a]C[6a]H)(CC3){1|C<4>,1|H<1>,1|W<6>,2|C<3>}	110.4410	1.373	6	110.3285	1.614	15	110.3285	1.614	15	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[6a]-3:C-4:	C(C[6a]C[4,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[4,6a]C[4,6a]P[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[4,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[4,6a]C[4,6a]P[4])(C[6a]C[6a]H)(CC3){1|C<4>,3|C<3>}	110.2232	1.424	6	110.3285	1.614	15	110.3285	1.614	15	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[6a]-3:C-4:	C(C[6a]C[4,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[4,6a]C[4,6a]P[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[4,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[4,6a]C[4,6a]P[4])(C[6a]C[6a]H)(CC3){1|Ru<9>,1|C<4>,3|C<3>}	110.3140	1.205	3	110.3285	1.614	15	110.3285	1.614	15	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]H)(CC3){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	110.9050	2.639	2	110.9050	6.964	2	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]B[5,5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]B[5,5])(C[6a]C[6a]H)(CC3){1|N<4>,2|C<4>,3|C<3>}	111.0517	1.621	3	111.0517	2.627	3	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|P<3>,3|C<4>}	110.8480	3.686	3	110.8280	4.912	9	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>,3|C<4>}	110.8780	1.505	3	110.8280	4.912	9	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CC3){2|C<3>,2|C<4>,2|H<1>}	110.7580	1.946	3	110.8280	4.912	9	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]Ga[5,5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]Ga[5,5])(C[6a]C[6a]H)(CC3){1|N<4>,2|C<4>,3|C<3>}	110.7659	1.467	12	110.7659	2.152	12	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]Ga[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]Ga[5])(C[6a]C[6a]H)(CC3){1|N<4>,2|C<4>,3|C<3>}	110.6743	1.820	3	110.7122	3.711	6	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]Ga[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]Ga[5])(C[6a]C[6a]H)(CC3){2|Cl<1>,1|C<3>,1|N<4>,2|C<4>}	110.7500	2.442	3	110.7122	3.711	6	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]In[5,5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]In[5,5])(C[6a]C[6a]H)(CC3){1|N<4>,2|C<4>,3|C<3>}	110.8440	1.239	3	110.8440	1.535	3	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[5a,6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[5a,6a]H)(CC3){1|C<3>,3|S<2>}	110.1590	1.411	3	110.1590	1.991	3	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a,6a]H)(CC3){1|C<3>,1|N<2>,2|S<2>}	110.1028	1.343	8	110.1028	1.804	8	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC3){1|C<4>,3|C<3>}	110.4117	1.405	3	110.7097	1.656	7	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC3){2|C<3>,2|S<2>}	110.9333	1.357	4	110.7097	1.656	7	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[4,5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[4,5])(C[6a]C[6a]H)(CC3){1|In<4>,1|In<6>,1|C<3>,1|H<1>,1|O<2>}	110.8350	1.127	3	111.0108	4.365	9	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[4,5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[4,5])(C[6a]C[6a]H)(CC3){2|In<4>,1|C<3>,1|C<4>,1|N<3>}	111.0987	2.539	6	111.0108	4.365	9	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|O<3>}	110.1787	1.833	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|C<3>,1|N<3>,2|C<4>}	110.1608	1.426	6	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|C<3>,1|N<4>,2|C<4>}	110.1893	1.793	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|C<3>,1|O<2>,2|C<4>}	110.0153	1.640	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|C<4>,1|N<3>,2|C<3>}	110.1789	1.496	21	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Ga<4>,1|C<3>,1|C<4>,1|N<3>}	110.6467	1.125	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Ga<4>,1|C<3>,1|H<1>,1|O<2>}	110.4075	1.540	6	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Ga<5>,1|C<3>,1|C<4>,1|N<3>}	110.1559	1.225	11	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Ga<6>,1|C<3>,1|C<4>,1|N<3>}	110.3356	1.021	8	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Ga<6>,1|C<3>,1|C<4>,1|O<2>}	110.2443	1.400	18	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Ge<5>,1|C<3>,1|C<4>,1|O<2>}	110.7700	1.361	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|In<4>,1|C<3>,1|C<4>,1|N<3>}	110.6184	0.943	9	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|In<5>,1|C<3>,1|C<4>,1|N<3>}	110.3780	1.372	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|In<6>,1|C<3>,1|C<4>,1|N<3>}	110.2600	1.380	6	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|In<6>,1|C<3>,1|C<4>,1|S<3>}	110.7433	1.087	24	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|In<6>,1|C<3>,1|H<1>,1|O<2>}	110.3621	1.119	61	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|In<6>,1|C<3>,1|H<1>,1|O<3>}	110.4743	1.610	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Nb<6>,1|C<3>,1|C<4>,1|N<3>}	110.1752	1.039	9	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Si<4>,1|C<3>,2|C<4>}	110.4573	1.447	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Si<5>,1|C<3>,1|C<4>,1|N<3>}	110.3537	1.151	6	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){1|Si<6>,1|C<3>,1|C<4>,1|O<2>}	110.6580	1.069	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CC3){2|C<3>,2|C<4>}	110.0960	1.268	3	110.3642	1.439	215	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3){1|C<4>,1|O<2>,2|C<3>}	110.6255	1.479	6	110.7067	3.135	24	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3){1|Ir<4>,1|C<3>,4|C<4>}	110.7279	1.069	9	110.7067	3.135	24	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3){1|Ir<4>,2|C<3>,3|C<4>}	110.6250	2.062	3	110.7067	3.135	24	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3){1|Pd<4>,1|C<3>,4|C<4>}	110.8193	2.091	3	110.7067	3.135	24	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5,6a]C[5,6a]P[5])(C[6a]C[6a]H)(CC3){2|Mo<9>,1|C<3>,3|C<4>}	110.7743	4.163	3	110.7067	3.135	24	110.4620	1.836	301	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a,6a]C[5a])(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a,6a]C[5a])(C[6a]C[6a,6a]H)(CC3){1|N<2>,1|S<2>,3|C<3>}	110.8277	1.036	3	110.8277	1.074	3	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a,6a]S[5a])(C[6a]C[6a]H)(CC3){1|N<3>,1|S<2>,2|C<3>}	110.5937	0.617	3	110.5937	0.380	3	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5,6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5,6a]H)(CC3){1|C<3>,3|S<2>}	110.0503	0.959	3	110.0503	0.919	3	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]H)(CC3){1|H<1>,4|C<3>}	110.7480	2.411	3	110.7480	5.814	3	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CC3){1|C<4>,1|H<1>,3|C<3>}	110.5115	1.177	6	110.7708	3.770	29	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CC3){1|Zn<2>,1|C<4>,3|C<3>}	110.8384	2.112	23	110.7708	3.770	29	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3){1|N<3>,3|C<3>}	110.4757	1.372	6	110.4805	1.611	12	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3){1|O<2>,3|C<3>}	110.4853	1.290	6	110.4805	1.611	12	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(CC3){1|O<2>,3|C<3>}	109.7435	1.855	6	109.7435	3.440	6	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|O<2>}	110.2053	1.990	3	110.0762	1.846	24	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|C<4>,1|N<2>,2|C<3>}	110.0903	1.310	15	110.0762	1.846	24	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[5a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|O<2>,3|C<3>}	109.9765	1.443	6	110.0762	1.846	24	110.4225	2.559	83	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a,6a]S[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a,6a]S[6])(C[6a]C[6a]H)(CC3){1|H<1>,1|S<3>,2|C<3>}	111.0597	0.443	6	111.0597	0.197	6	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|B<4>,1|C<4>,2|C<3>}	110.6514	1.069	12	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|C<3>,1|P<5>,2|C<4>}	110.8300	2.213	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|C<3>,3|C<4>}	110.6852	1.212	12	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|C<4>,1|N<2>,2|C<3>}	110.5480	1.482	3	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|C<4>,1|N<3>,2|C<3>}	110.4359	1.518	70	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|C<4>,1|P<3>,2|C<3>}	110.5039	1.042	9	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|C<4>,3|C<3>}	110.3268	1.568	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|Ga<4>,1|C<3>,2|C<4>}	110.5707	1.429	3	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|Ga<5>,1|C<4>,2|C<3>}	110.7376	1.339	18	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|Ge<5>,1|C<4>,2|C<3>}	110.5890	1.947	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|Ge<5>,1|O<2>,2|C<3>}	110.1177	1.964	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|In<4>,1|C<3>,2|C<4>}	110.6471	1.336	15	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|In<4>,1|C<4>,2|C<3>}	110.4874	1.534	12	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|In<5>,1|C<3>,1|C<4>,1|P<4>}	110.4707	1.402	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|In<5>,1|C<3>,2|C<4>}	110.8388	1.143	27	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|In<5>,1|O<2>,2|C<3>}	110.4972	1.218	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|In<6>,1|C<3>,1|C<4>,1|P<4>}	110.8978	2.125	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|In<6>,1|C<4>,2|C<3>}	111.0135	1.127	6	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|Nb<6>,1|C<3>,1|C<4>,1|H<1>}	110.5603	1.095	3	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|Nb<6>,1|C<4>,2|C<3>}	110.4163	1.618	3	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){1|Nb<6>,1|H<1>,2|C<3>}	110.4043	1.407	3	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){2|C<3>,2|C<4>}	110.4134	1.511	8	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CC3){2|In<4>,1|C<3>,2|C<4>}	110.9600	0.678	3	110.5812	1.930	249	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]H)(CC3){1|C<3>,1|N<3>,2|C<4>}	111.0865	0.832	6	111.0865	0.693	6	110.6038	1.869	261	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[6a,6a]C[5,6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[5,6a]C[5,6a,6a]C[5])(CC3)	C(C[6a]C[6a,6a]C[5,6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[5,6a]C[5,6a,6a]C[5])(CC3){3|H<1>,5|C<3>}	110.8850	1.364	3	110.8850	1.861	3	111.2522	2.408	21	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[5,6a]-3:C-4:	C(C[6a]C[6a,6a]C[5,6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(CC3)	C(C[6a]C[6a,6a]C[5,6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(CC3){3|H<1>,5|C<3>}	111.3134	1.608	18	111.3134	2.586	18	111.2522	2.408	21	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CC3){1|H<1>,4|C<3>}	111.5427	5.121	3	111.5427	26.230	3	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CC3){1|H<1>,4|C<3>}	111.1463	0.651	3	111.1463	0.424	3	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CC3){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	111.2743	2.854	3	111.5672	24.731	6	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CC3){1|H<1>,4|C<3>}	111.8600	7.309	3	111.5672	24.731	6	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){1|C<4>,4|C<3>}	111.5270	2.189	3	110.8632	1.642	11	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	110.7043	0.690	6	110.8632	1.642	11	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){1|N<2>,2|C<3>,2|H<1>}	110.3440	1.564	2	110.8632	1.642	11	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a,6a]C[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(CC3){1|C<4>,3|C<3>}	110.5568	0.875	9	110.5568	0.765	9	110.9993	6.592	32	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC3)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.1640	1.396	2	108.1640	1.948	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CC3){1|H<1>,4|C<3>}	110.6862	1.747	6	110.6862	3.053	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC3){1|H<1>,2|C<3>}	110.1835	2.676	2	110.1835	7.163	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CC3){1|O<2>,2|C<3>}	111.0080	0.291	2	111.0080	0.085	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	110.1715	2.749	2	110.1715	7.554	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3){1|O<2>,2|C<3>}	110.0555	1.890	2	110.0555	3.572	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){5|C<3>}	110.5620	1.990	2	110.5620	3.959	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3){1|H<1>,1|O<2>,3|C<3>}	110.8735	1.729	4	110.8064	2.615	16	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3){1|H<1>,4|C<3>}	111.8340	0.610	2	110.8064	2.615	16	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	110.5741	1.739	10	110.8064	2.615	16	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	108.7595	0.042	2	109.5923	0.494	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|O<2>}	110.0087	0.360	4	109.5923	0.494	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.6535	1.427	4	111.0872	2.329	14	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|H<1>,1|O<2>}	110.7465	1.248	2	111.0872	2.329	14	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	111.3893	1.728	8	111.0872	2.329	14	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|N<3>}	109.8504	2.346	30	109.8877	4.661	94	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|N<3>}	109.5940	1.975	10	109.8877	4.661	94	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|S<3>}	109.7960	1.976	8	109.8877	4.661	94	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	110.7575	1.900	10	109.8877	4.661	94	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.5657	1.588	10	109.8877	4.661	94	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|H<1>,2|C<3>}	109.9098	2.090	4	109.8877	4.661	94	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|N<3>,2|C<3>}	109.3980	2.437	22	109.8877	4.661	94	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHN)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.5500	1.448	2	110.5500	2.097	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHW)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHW)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.8355	3.253	2	109.8355	10.585	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[5]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.0940	3.789	2	110.0940	14.354	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CC[6]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|C<4>}	109.6625	2.804	2	109.6625	7.861	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2O)(CF3)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.9010	0.000	1	111.9010	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.3870	3.198	2	109.3870	10.224	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.3438	0.478	5	110.3438	0.229	5	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]CO)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.2450	0.000	1	109.2450	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.7450	0.000	1	109.7450	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.2870	0.000	1	110.2870	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CO)(CF3)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.8940	0.000	1	109.8940	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.2100	0.000	1	112.2100	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.7205	2.336	2	110.7205	5.455	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CF3)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.4130	0.000	1	112.4130	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	112.2200	0.000	1	112.2200	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CClHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CClHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3){3|C<3>,3|H<1>}	111.9935	1.310	2	111.9935	1.717	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCoHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Co)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCoHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Co)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.8740	3.309	2	110.8740	10.951	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCoHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCoHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.2693	1.726	6	110.2693	2.979	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[4,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[4,6a]H)(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>}	110.3693	1.752	15	110.3693	3.069	15	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6,6a]H)(CC3){1|C<3>,2|C<4>}	110.4383	2.191	6	110.4383	4.800	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|B<3>,1|C<3>,1|H<1>}	110.2998	1.857	12	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,1|H<1>}	110.1348	1.915	6	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	110.4375	1.506	134	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.2967	1.534	90	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|N<4>}	110.4260	1.523	3	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|O<2>}	110.4298	1.723	33	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|O<3>}	110.6580	2.470	3	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|S<2>}	110.3473	1.815	9	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|S<3>}	110.3426	1.268	24	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|N<3>}	110.2707	1.654	33	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|P<4>}	110.5278	1.585	6	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|P<5>}	110.4219	1.811	22	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|S<2>}	111.2469	1.293	12	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|S<3>,1|S<4>}	109.8443	1.844	3	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	110.3390	1.702	51	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>}	110.5383	1.797	18	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	110.3137	1.568	6	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){1|N<3>,2|C<3>}	110.1062	1.521	6	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC3){3|C<3>}	110.2870	1.974	3	110.3898	2.497	474	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]H)2(CC3){3|C<3>}	109.9967	2.799	3	109.9967	7.836	3	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	110.4317	1.629	3	110.5537	1.621	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>}	110.5943	1.248	9	110.5537	1.621	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6,6a]H)(CC3){3|C<3>}	110.2690	1.555	9	110.2690	2.418	9	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<2>,1|C<3>,1|N<3>}	110.2535	1.386	6	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<2>,2|C<3>}	110.3587	1.702	83	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|N<2>}	110.3577	1.878	15	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.2510	1.919	3	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|O<2>}	110.3620	1.481	3	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|N<2>}	110.5583	1.528	6	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|N<3>}	110.3480	1.686	20	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|O<2>}	110.1377	1.730	15	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>}	110.4628	1.648	146	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	110.4442	1.784	243	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){1|N<3>,2|C<3>}	110.1898	1.806	18	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC3){3|C<3>}	110.2798	1.483	85	110.3944	2.843	643	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CC3){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	111.1480	2.325	6	111.2942	5.635	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CC3){1|C<3>,1|N<2>,1|O<2>,2|C<4>}	111.4403	2.635	6	111.2942	5.635	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	110.2018	1.247	6	110.2018	1.556	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]C)(C[6a]N[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]C)(C[6a]N[6a]O)(CC3){2|C<3>}	111.0467	3.290	6	111.0467	10.822	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|B<3>,1|C<3>,1|C<4>}	110.3566	1.652	9	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,1|C<4>}	110.3663	1.630	9	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,1|H<1>}	110.5124	1.996	12	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|Br<1>,1|C<3>,1|C<4>}	110.5955	1.871	6	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	110.3433	1.436	69	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|N<2>}	110.2238	1.458	9	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.4220	1.547	46	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|P<4>}	110.2501	1.348	36	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|N<3>}	110.2546	1.646	15	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|P<4>}	110.1223	1.823	6	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|S<2>}	110.1157	2.555	3	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	110.4368	1.457	82	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,2|S<2>}	110.1733	1.672	15	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>}	110.3337	1.520	139	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	110.3507	1.542	27	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|N<3>,2|C<3>}	110.4533	1.892	3	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|Si<4>,1|C<3>,1|C<4>}	110.2813	2.168	3	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){3|C<3>}	109.4478	1.354	9	110.3348	2.282	498	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3){1|C<3>,2|C<4>}	110.2030	2.369	3	110.1987	3.534	18	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3){1|C<3>,2|O<2>}	109.6757	3.213	3	110.1987	3.534	18	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3){1|C<4>,2|C<3>}	110.2520	1.734	6	110.1987	3.534	18	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]H)2(CC3){3|C<3>}	110.4048	1.555	6	110.1987	3.534	18	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.2058	1.552	71	110.2058	2.408	71	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a,6a]H)(CC3){3|C<3>}	111.1112	3.688	6	111.1112	13.604	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>}	111.2847	4.513	3	111.3960	9.533	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	111.5073	1.852	3	111.3960	9.533	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CC3){5|C<3>}	111.2410	0.943	3	111.2410	0.890	3	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[5,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[5,6a]H)(CC3){1|C<4>,2|C<3>}	110.4125	1.938	6	110.3217	3.064	30	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[5,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[5,6a]H)(CC3){3|C<3>}	110.2990	1.745	24	110.3217	3.064	30	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]C)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]C)(CC3){1|C<4>,2|C<3>}	111.1185	2.473	6	111.1185	6.115	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(CC3){1|C<3>,2|O<2>}	110.4308	1.742	5	110.3590	3.095	23	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(CC3){1|C<4>,2|C<3>}	110.2595	1.566	6	110.3590	3.095	23	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(CC3){3|C<3>}	110.3788	1.991	12	110.3590	3.095	23	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(CC3){3|C<3>}	111.1463	3.572	3	111.1463	12.758	3	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|Br<1>,2|C<3>}	110.2273	1.631	6	110.2331	2.597	148	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|O<2>}	110.2967	2.001	3	110.2331	2.597	148	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>}	110.2120	1.483	9	110.2331	2.597	148	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	110.2392	1.635	127	110.2331	2.597	148	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|N<3>,2|C<3>}	109.9867	1.731	3	110.2331	2.597	148	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC3){1|Br<1>,2|C<3>}	110.6123	1.080	3	110.6003	0.654	15	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|H<1>,1|N<2>}	110.6183	0.920	3	110.6003	0.654	15	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC3){3|C<3>}	110.5903	0.801	9	110.6003	0.654	15	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]H)2(CC3){3|C<3>}	110.2423	1.866	272	110.2423	3.482	272	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CC3){3|C<3>}	111.6683	3.145	3	111.6683	9.891	3	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	111.3335	0.662	6	111.3335	0.438	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3){2|C<4>,3|C<3>}	111.7389	3.036	48	111.7389	9.215	48	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Al)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Al)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	110.8714	1.976	12	110.8714	3.905	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	111.6482	1.418	18	111.6482	2.012	18	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	111.5018	3.142	36	111.5018	9.871	36	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|O<2>}	111.1602	0.732	29	111.1668	5.018	71	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|I<1>}	111.3133	3.568	9	111.1668	5.018	71	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	111.5120	3.504	18	111.1668	5.018	71	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.6776	1.189	15	111.1668	5.018	71	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>,2|P<3>}	111.7442	1.114	6	111.7442	1.242	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>,2|N<2>}	110.8295	0.972	6	111.1258	2.112	24	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3){1|O<2>,2|H<1>,3|C<3>}	111.3348	1.367	9	111.1258	2.112	24	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3){1|S<2>,2|H<1>,3|C<3>}	111.5777	3.437	3	111.1258	2.112	24	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3){3|C<3>,3|H<1>}	110.8828	0.825	6	111.1258	2.112	24	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Ga)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Ga)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	110.6943	2.923	11	110.6943	8.545	11	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,1|C<4>,1|H<1>}	111.0886	3.919	9	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.6338	0.616	27	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,1|H<1>,1|O<2>}	110.9373	0.586	3	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|C<4>}	111.3393	2.907	127	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|H<1>}	111.0587	2.500	174	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|N<3>}	110.9883	3.769	3	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<4>,2|C<3>}	111.1096	1.029	12	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){3|C<3>}	110.7610	1.237	6	111.1215	6.505	361	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Bi<4>,1|C<3>,1|C<4>}	110.8429	1.335	12	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Br<1>,1|C<3>,1|C<4>}	110.4700	1.053	21	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Br<1>,2|C<3>}	110.6325	0.905	15	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<2>,1|C<3>,1|C<4>}	110.7285	1.331	6	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<2>,2|C<3>}	110.4081	0.804	9	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|H<1>}	110.9121	1.426	504	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|I<1>}	110.7553	0.734	6	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|N<2>}	110.5217	0.832	6	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.4750	1.227	620	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|N<4>}	110.5520	1.268	57	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|O<2>}	110.6791	1.317	227	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|O<3>}	110.6179	1.592	21	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|P<3>}	110.8981	1.808	27	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|P<4>}	110.9058	2.192	177	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|P<5>}	110.4827	1.685	6	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|S<2>}	110.6960	1.324	105	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|S<3>}	110.5429	1.297	53	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|S<4>}	111.0004	1.917	30	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|F<1>,1|H<1>}	111.4663	0.925	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|H<1>,1|N<3>}	110.5703	0.719	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|H<1>,1|O<2>}	110.4233	1.113	164	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|H<1>,1|P<3>}	110.7443	0.458	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|H<1>,1|P<4>}	110.6642	1.228	26	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|N<2>,1|O<2>}	110.5940	1.295	2	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	110.8313	1.335	2262	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|H<1>}	110.7228	1.117	81	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|N<3>}	110.3433	0.576	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<4>,2|C<3>}	110.6774	1.329	1551	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Cl<1>,2|C<3>}	110.4953	1.505	6	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|H<1>,2|C<3>}	110.6936	1.248	383	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Ir<5>,1|C<3>,1|C<4>}	110.5888	1.478	11	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Ir<6>,1|C<3>,1|C<4>}	110.6716	0.871	11	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|N<3>,2|C<3>}	110.2703	1.228	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Ni<4>,1|C<3>,1|C<4>}	110.6523	1.118	18	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|O<2>,2|C<3>}	110.5861	1.713	167	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Pd<4>,1|C<3>,1|C<4>}	110.6039	1.208	30	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Pd<4>,1|C<3>,1|H<1>}	110.5877	1.363	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Pt<4>,1|C<3>,1|C<4>}	110.8690	0.643	2	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Pt<4>,1|C<3>,1|H<1>}	110.5087	1.635	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Se<3>,1|C<3>,1|C<4>}	110.6190	1.337	18	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Si<4>,1|C<3>,1|C<4>}	110.8967	1.220	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|Sn<4>,1|C<3>,1|C<4>}	110.6640	1.657	23	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){2|Br<1>,1|C<3>}	110.5173	0.870	3	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){3|C<3>}	110.8561	1.377	59	110.7269	1.858	6743	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3){1|C<3>,1|C<4>,1|H<1>}	111.0173	1.529	6	111.4151	4.496	816	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3){1|C<3>,2|C<4>}	111.4214	2.130	804	111.4151	4.496	816	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC3){1|C<3>,2|H<1>}	110.9763	1.286	6	111.4151	4.496	816	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,1|C<4>,1|H<1>}	111.2858	2.046	6	111.2364	3.139	55	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,1|C<4>,1|N<3>}	110.9677	0.794	9	111.2364	3.139	55	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,1|C<4>,1|S<2>}	110.5695	1.473	6	111.2364	3.139	55	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,2|C<4>}	111.5413	2.352	23	111.2364	3.139	55	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<4>,2|C<3>}	111.1555	0.735	11	111.2364	3.139	55	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Al<4>,1|C<3>,1|H<1>}	110.6477	1.654	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Au<3>,1|C<3>,1|H<1>}	110.3241	1.645	18	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Au<4>,1|C<3>,1|H<1>}	110.2966	1.861	63	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Au<5>,1|C<3>,1|H<1>}	110.1125	1.695	12	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|B<3>,1|C<3>,1|N<2>}	110.0197	1.654	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|B<6>,1|H<1>,1|N<2>}	110.0287	1.855	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Br<1>,1|C<3>,1|P<4>}	110.4060	2.078	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Br<1>,1|C<3>,1|S<3>}	110.3777	1.978	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Br<1>,2|C<3>}	110.2049	1.453	54	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<2>,1|C<3>,1|C<4>}	110.1749	1.505	18	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<2>,1|C<3>,1|H<1>}	110.1610	1.680	71	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|H<1>}	110.3611	1.556	122	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|N<2>}	110.2998	1.554	12	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|N<3>}	110.3512	1.572	799	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|N<4>}	110.3503	1.648	57	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|O<2>}	110.4424	1.573	143	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|O<3>}	110.4802	1.359	24	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|P<3>}	110.5828	1.704	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|P<4>}	110.3085	1.776	183	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|P<5>}	110.2195	1.583	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|S<2>}	110.4051	1.865	51	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|S<3>}	110.4787	1.530	39	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|N<2>}	110.2934	1.688	57	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|N<3>}	110.2648	1.571	136	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|N<4>}	110.0788	1.257	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>}	110.8488	1.831	9	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|P<4>}	110.3405	2.010	75	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|S<2>}	110.5020	1.777	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|S<3>}	110.1838	1.585	30	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|S<4>}	110.2988	1.532	15	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|S<2>,1|S<3>}	110.1786	1.728	30	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|S<4>,1|S<5>}	110.9623	2.605	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<2>}	110.1628	1.590	24	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	110.4259	1.718	3156	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.3429	1.762	1963	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|N<2>}	110.1320	1.615	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|N<3>}	110.2802	1.562	51	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|N<4>}	110.5247	1.442	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|P<4>}	110.1005	2.061	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|S<2>}	110.3507	1.823	159	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|S<3>}	109.6992	2.897	9	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|S<4>}	109.9273	3.515	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<4>,1|O<1>,1|O<2>}	110.0007	2.255	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<4>,2|C<3>}	110.3547	1.762	1919	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Cl<1>,1|C<3>,1|H<1>}	110.1140	1.881	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Cl<1>,2|C<3>}	109.5635	1.540	12	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Fe<6>,1|C<3>,1|H<1>}	110.6848	2.001	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Ga<3>,1|C<3>,1|H<1>}	110.4212	1.853	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|H<1>,1|N<2>,1|P<3>}	109.9603	2.175	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|H<1>,1|N<3>,1|O<1>}	110.0370	1.913	21	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|H<1>,2|C<3>}	110.2815	1.764	123	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Ir<6>,1|C<3>,1|H<1>}	110.5624	2.270	57	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Ir<8>,1|C<3>,1|H<1>}	110.5980	2.125	9	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|N<2>,2|C<3>}	109.9230	1.655	21	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|N<2>,2|C<4>}	112.3140	1.751	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|N<2>,2|H<1>}	110.4627	1.794	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|N<3>,2|C<3>}	110.1822	1.228	9	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|O<2>,2|C<3>}	110.3727	1.750	9	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Pd<4>,1|C<3>,1|C<4>}	110.3690	1.577	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Pt<4>,1|C<3>,1|C<4>}	109.7560	1.129	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Pt<4>,1|C<3>,1|H<1>}	110.1753	1.709	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Rh<8>,1|C<3>,1|H<1>}	110.1890	1.726	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Ru<6>,1|C<3>,1|H<1>}	110.5093	1.249	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|S<2>,2|C<3>}	110.0727	1.622	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|Se<3>,1|C<3>,1|C<4>}	110.3170	1.218	17	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){2|Br<1>,1|C<3>}	110.1340	1.443	6	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){2|Ir<6>,1|C<3>}	111.3053	1.385	3	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){3|C<3>}	110.2360	1.819	324	110.3632	2.977	10024	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N)2(CC3){1|C<3>,2|C<4>}	111.2443	2.868	3	110.9908	3.435	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N)2(CC3){1|C<3>,2|H<1>}	110.7373	0.408	3	110.9908	3.435	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>,2|H<1>}	111.0566	0.846	8	111.1124	3.747	20	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(CC3){2|As<3>,1|C<3>,2|C<4>}	111.1496	2.452	12	111.1124	3.747	20	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3){1|Br<1>,1|H<1>,3|C<3>}	111.2553	4.201	6	111.1771	9.024	75	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>,2|H<1>}	111.4318	4.141	21	111.1771	9.024	75	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3){1|H<1>,1|N<3>,3|C<3>}	110.7707	0.664	3	111.1771	9.024	75	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3){1|H<1>,1|O<2>,3|C<3>}	110.5697	2.182	3	111.1771	9.024	75	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	111.1109	2.332	42	111.1771	9.024	75	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CC3){1|H<1>,4|C<3>}	111.0300	2.784	3	111.3182	14.946	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CC3){1|N<2>,2|C<3>,2|C<4>}	111.5507	5.235	6	111.3182	14.946	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	111.1413	2.366	3	111.3182	14.946	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC3){1|B<4>,2|C<3>,2|H<1>}	111.2027	4.805	3	111.0356	4.542	15	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC3){1|C<4>,2|C<3>,2|H<1>}	110.9938	1.254	12	111.0356	4.542	15	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	111.3119	2.898	36	111.3119	8.398	36	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	111.3393	4.675	6	111.3393	21.852	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]O)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]O)2(CC3){1|C<3>,2|O<2>}	111.1035	2.565	16	111.1035	6.577	16	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[3])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[3])(C[6a]C[6a]H)(CC3){1|P<4>,2|C<3>,2|C<4>}	111.1462	1.990	12	111.1462	3.961	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[4])(C[6a]C[6a]H)(CC3){2|C<4>,3|C<3>}	111.3077	3.558	12	111.1284	12.808	24	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[4])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[4])(C[6a]C[6a]H)(CC3){3|C<3>,3|C<4>}	110.9492	3.749	12	111.1284	12.808	24	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,4|C<4>}	110.9752	4.593	18	111.1874	12.080	48	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,4|C<4>}	111.1223	2.530	12	111.1874	12.080	48	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3){1|C<3>,4|C<4>}	111.4060	4.264	6	111.1874	12.080	48	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3){1|P<2>,2|C<3>,2|C<4>}	111.7192	1.468	6	111.1874	12.080	48	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(CC3){2|C<4>,3|C<3>}	111.2038	2.615	6	111.1874	12.080	48	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,4|C<4>}	111.0362	4.236	6	111.3775	9.855	42	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,4|C<4>}	111.3607	3.247	12	111.3775	9.855	42	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>,3|C<4>}	111.0635	2.347	6	111.3775	9.855	42	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]P[6])(C[6a]C[6a]H)(CC3){2|C<3>,3|C<4>}	111.6072	3.149	18	111.3775	9.855	42	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	111.6290	1.260	6	111.6290	1.588	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	111.1483	2.219	6	111.1483	4.924	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Te)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Te)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	111.3441	2.392	12	111.3441	5.720	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[5,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[5,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	110.7955	1.132	6	110.7955	1.282	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	110.9206	2.339	9	110.9206	5.471	9	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6a]O)2(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]N[6a]O)2(CC3){3|C<3>}	110.9913	2.451	6	110.9913	6.009	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CC3){1|C<3>,5|C<4>}	110.8875	4.048	6	111.1811	24.844	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,5,6]C[6a])(C[6a]C[6a]H)(CC3){3|C<3>,3|C<4>}	111.4747	6.170	6	111.1811	24.844	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,6]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,6]C[6a])(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,4|C<4>}	110.6232	3.529	6	110.8744	14.360	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,6]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[5,6]C[6a])(C[6a]C[6a]H)(CC3){1|C<3>,5|C<4>}	111.1257	4.357	6	110.8744	14.360	12	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[6,6]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[6,6]C[6a])(C[6a]C[6a]H)(CC3){1|C<3>,1|S<3>,4|C<4>}	110.8597	3.825	6	110.8589	15.637	17	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[6,6]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]P[6,6]C[6a])(C[6a]C[6a]H)(CC3){2|C<3>,4|C<4>}	110.8585	4.208	11	110.8589	15.637	17	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CHHO)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHN)(CHHO)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.9690	0.000	1	111.9690	0.000	1	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CHHO)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	112.5805	0.758	4	112.5805	0.574	4	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CHHS)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	111.8195	0.561	2	111.8195	0.314	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CMnHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CMnHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.3515	2.112	4	110.3515	4.459	4	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNb[3x6]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CNb[3x6]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.2180	2.703	2	109.2180	7.304	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNb[6,6]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CNb[6,6]HH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.5500	1.897	4	110.5500	3.597	4	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNiHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CNiHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.0512	3.600	4	110.0512	12.959	4	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNiHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CNiHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.7700	2.082	6	110.7700	4.337	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	111.5455	1.942	2	111.5455	3.773	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC3){1|N<3>,2|C<3>,2|H<1>}	112.1965	1.718	2	112.1965	2.950	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|H<1>}	110.3195	2.785	2	110.3195	7.758	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,2|H<1>}	109.3970	1.945	2	109.3970	3.781	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.2000	1.648	6	110.2000	2.717	6	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CPdHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.7879	2.143	20	110.7879	4.592	20	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CPtHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CPtHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	110.8685	3.999	2	110.8685	15.990	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSnHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CSnHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.4339	2.238	95	110.4339	5.011	95	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CTaHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CTaHH)(CH3)2	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.2545	3.539	2	109.2545	12.525	2	110.5598	2.968	21260	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a]H)(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a]H)(CC3){1|O<1>,2|C<3>}	111.0280	1.760	3	111.0280	3.099	3	110.4637	1.925	6	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]H)(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]H)(CC3){1|C<3>,1|N<3>,1|O<1>}	109.8993	0.870	3	109.8993	0.758	3	110.4637	1.925	6	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]B[6a]C[6a])(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]B[6a]C[6a])(C[6a]C[6a,6a]H)(CC3){1|Br<1>,4|C<3>}	111.9568	6.432	11	111.8816	40.006	14	111.6555	33.492	17	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]B[6a]C[6a])(C[6a]C[6a,6a]H)(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]B[6a]C[6a])(C[6a]C[6a,6a]H)(CC3){5|C<3>}	111.6060	7.282	3	111.8816	40.006	14	111.6555	33.492	17	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]N[6a])(CH3)3	C(CC[6a]CC)(H)3	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(CC3){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	110.6000	2.422	3	110.6000	5.867	3	111.6555	33.492	17	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:C-4:N-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(NH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCCH)(CH3)(NH3)	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	111.8700	0.000	1	111.8700	0.000	1	111.8700	0.000	1	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:P-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(PCCO)(CH3)	C(CC[6a]CP)(H)3	C[6a](C[6a]C[6a]H)2(CCCP)	C(C[6a]C[6a]2)(CCHH)(PCCO)(CH3)	C(CC[6a]CP)(H)3	C[6a](C[6a]C[6a]H)2(CCCP){1|C<3>,2|H<1>}	113.8570	0.000	1	113.8570	0.000	1	113.8570	0.000	1	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2U)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[6a]C[6a]2)(C[5]C[5]2U)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	109.3677	1.356	6	109.3677	1.838	6	109.7069	2.198	10	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2Y)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[6a]C[6a]2)(C[5]C[5]2Y)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	110.2157	1.719	4	110.2157	2.955	4	109.7069	2.198	10	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|Cl<1>,1|C<3>,1|H<1>}	113.0590	0.000	1	113.0590	0.000	1	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[6]CC){1|H<1>,2|C<3>}	108.7821	3.134	8	108.7821	9.825	8	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CC){1|C<3>,2|H<1>}	109.8385	4.102	2	109.8385	16.826	2	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[6]CC){1|C<3>,2|H<1>}	109.4100	4.620	2	109.4100	21.347	2	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CC){1|C<3>,1|H<1>,1|O<2>}	109.7208	2.602	6	109.7208	6.771	6	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CC){1|C<3>,2|H<1>}	110.3455	3.518	2	110.3455	12.375	2	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	108.7782	2.965	34	108.7782	8.789	34	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]O)2(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)2	C(CC[6a]C[6]C)(H)3	C[6a](C[6a]C[6a]O)2(CC[6]CC){1|C<3>,2|H<1>}	110.2780	0.519	2	110.2780	0.269	2	109.1201	8.445	57	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(NHHS)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6,6a]C[5,6,6]C[6,6a])(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6,6a]C[6a])(NHHS)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6,6a]C[5,6,6]C[6,6a])(C[6a]C[6a]H)(CCCN){2|C<3>,2|C<4>,2|H<1>}	113.3580	0.536	2	113.3580	0.287	2	113.3580	0.287	2	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]SnH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCN)	C(C[6a]C[6a]2)(NC[6a]SnH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCN){1|C<3>,1|C<4>,1|H<1>}	111.5380	2.117	2	111.5380	4.482	2	111.7740	4.895	20	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NIrHH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(NIrHH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CCCN){1|C<3>,2|H<1>}	111.9331	2.203	16	111.9331	4.852	16	111.7740	4.895	20	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:N-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NRhHH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(NRhHH)(CH3)2	C(CC[6a]CN)(H)3	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CCCN){1|C<3>,2|H<1>}	110.7380	3.616	2	110.7380	13.076	2	111.7740	4.895	20	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[6a]-3:Si-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(SiC[5]CC)(CH3)2	C(CC[6a]SiC)(H)3	C[6a](C[6a]C[6a]H)2(CSiCC)	C(C[6a]C[6a]2)(SiC[5]CC)(CH3)2	C(CC[6a]SiC)(H)3	C[6a](C[6a]C[6a]H)2(CSiCC){1|C<3>,2|H<1>}	110.7700	2.233	2	110.7700	4.986	2	110.7700	4.986	2	110.5572	2.988	22097	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:2:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	109.8735	2.483	2	109.8735	6.164	2	109.8735	6.164	2	109.6713	2.521	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:2:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHO)2(CH3)	C(CC[6a]CC)(OS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CHHO)2(CH3)	C(CC[6a]CC)(OS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	109.4690	1.112	2	109.4690	1.236	2	109.4690	1.236	2	109.6713	2.521	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:H-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(HZr)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CH3)3	C(CC[6a]CC)(HZr)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	111.2170	0.000	1	111.2170	0.000	1	111.2170	0.000	1	109.9532	0.775	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CHHO)(CH3)	C(CC[6a]CC)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHN)(CHHO)(CH3)	C(CC[6a]CC)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.4550	0.000	1	109.4550	0.000	1	109.5320	0.098	3	109.9532	0.775	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)2	C(CC[6a]CC)(OC)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CHHO)(CH3)2	C(CC[6a]CC)(OC)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	109.8760	0.000	1	109.8760	0.000	1	109.5320	0.098	3	109.9532	0.775	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)(CH3)2	C(CC[6a]CC)(ON)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CHHO)(CH3)2	C(CC[6a]CC)(ON)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	109.2650	0.000	1	109.2650	0.000	1	109.5320	0.098	3	109.9532	0.775	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:2:2:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:O-2:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C(CC[6a]CC)(OC)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[6a]HO)(CHOO)(CH3)	C(CC[6a]CC)(OC)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	108.1710	0.000	1	108.1710	0.000	1	108.1710	0.000	1	108.1710	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NCS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NCS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	110.1595	0.991	2	110.1595	0.981	2	110.4503	0.744	3	110.4503	0.744	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NCuC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NCuC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	111.0320	0.000	1	111.0320	0.000	1	110.4503	0.744	3	110.4503	0.744	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(CC[6a]CC)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(CC[6a]CC)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.5130	0.000	1	112.5130	0.000	1	112.1200	4.461	6	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCO)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCO)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC3){1|O<2>,2|C<3>}	111.8540	0.000	1	111.8540	0.000	1	112.1200	4.461	6	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	116.1240	0.000	1	116.1240	0.000	1	112.1200	4.461	6	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.9765	0.183	2	110.9765	0.034	2	112.1200	4.461	6	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.2760	0.000	1	110.2760	0.000	1	112.1200	4.461	6	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(CC[6a]CC)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CFFH)(CHHN)	C(CC[6a]CC)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.8660	0.000	1	108.8660	0.000	1	107.9874	8.126	9	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CHHN)(CF3)	C(CC[6a]CC)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.8827	1.598	3	109.8827	2.552	3	107.9874	8.126	9	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(CHHN)	C(CC[6a]CC)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)2(CHHN)	C(CC[6a]CC)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>}	105.8165	0.431	2	105.8165	0.185	2	107.9874	8.126	9	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C(CC[6a]CC)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]2O)(CHHN)(CH3)	C(CC[6a]CC)(NCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	105.6250	4.617	2	105.6250	21.320	2	107.9874	8.126	9	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHN)(CHHO)(CH3)	C(CC[6a]CC)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHN)(CHHO)(CH3)	C(CC[6a]CC)(NCC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.4900	0.000	1	110.4900	0.000	1	107.9874	8.126	9	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:O-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)3	C(CC[6a]CC)(OCrFe)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHO)3	C(CC[6a]CC)(OCrFe)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.0493	2.094	3	108.0493	4.386	3	107.8903	3.462	6	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:O-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHO)3	C(CC[6a]CC)(OFe2)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CHHO)3	C(CC[6a]CC)(OFe2)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.7313	2.048	3	107.7313	4.194	3	107.8903	3.462	6	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:P-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(PCCO)(CH3)	C(CC[6a]CP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCP)	C(C[6a]C[6a]2)(CCHH)(PCCO)(CH3)	C(CC[6a]CP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCCP){1|C<3>,2|H<1>}	112.6530	0.000	1	112.6530	0.000	1	112.6530	0.000	1	109.3001	9.096	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHN)(CH3)2	C(CC[6a]CC)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHN)(CH3)2	C(CC[6a]CC)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	C(CC[6a]CC)(NCuCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	C(CC[6a]CC)(NCuCC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	109.8700	0.000	1	109.8700	0.000	1	111.1725	3.393	2	111.1725	3.393	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-4:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NCuCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(C[6a]C[6a]N[6a])(CHHN)2(CH3)	C(CC[6a]CC)(NCuCH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	112.4750	0.000	1	112.4750	0.000	1	111.1725	3.393	2	111.1725	3.393	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHO)(CHHN)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CCHO)(CHHN)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>}	109.5300	0.177	2	109.5300	0.031	2	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,1|C<4>,1|H<1>}	112.1150	0.000	1	112.1150	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|N<3>}	111.5555	2.128	13	111.5456	4.500	33	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|N<3>}	113.6090	0.000	1	111.5456	4.500	33	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|S<3>}	109.8280	2.955	4	111.5456	4.500	33	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	112.4105	0.374	2	111.5456	4.500	33	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|H<1>,2|C<3>}	112.5045	0.042	2	111.5456	4.500	33	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|N<3>,2|C<3>}	111.6394	2.093	11	111.5456	4.500	33	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.5225	0.302	2	110.5225	0.091	2	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC3){1|H<1>,2|C<3>}	111.7240	0.000	1	111.7240	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CC3){1|O<2>,2|C<3>}	109.8190	0.000	1	109.8190	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){5|C<3>}	113.0300	0.000	1	113.0300	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|O<2>}	113.4895	0.295	2	113.4895	0.087	2	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	110.5630	0.000	1	110.5630	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	106.7700	0.000	1	106.7700	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CC3){1|H<1>,4|C<3>}	111.9870	0.278	3	111.9870	0.077	3	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3){1|H<1>,1|O<2>,3|C<3>}	112.0600	0.416	2	111.9868	1.619	8	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3){1|H<1>,4|C<3>}	109.7850	0.000	1	111.9868	1.619	8	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	112.3978	1.168	5	111.9868	1.619	8	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|N<3>}	109.9090	0.967	2	109.7267	1.527	7	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|H<1>,1|O<2>}	111.3020	0.000	1	109.7267	1.527	7	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	109.2417	1.256	4	109.7267	1.527	7	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|C<4>,1|N<3>}	109.1395	3.606	2	109.9595	2.819	10	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|N<3>}	110.4862	1.028	4	109.9595	2.819	10	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CH3)2	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	109.8427	1.494	4	109.9595	2.819	10	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(CHHN)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)2(CHHN)	C(CC[6a]CC)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>}	112.8225	0.661	2	112.8225	0.437	2	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)2(CHHN)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)2(CHHN)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>}	110.1535	0.568	2	110.1535	0.322	2	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(CC[6a]CC)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(CC[6a]CC)(CCFF)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.2290	0.437	4	111.2290	0.191	4	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CH3)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	107.7240	0.000	1	107.7240	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CN)(CCHH)(CH3)	C(CC[6a]CC)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	109.3980	0.000	1	109.3980	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]CC)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]CC)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.4160	0.000	1	108.4160	0.000	1	111.0483	3.673	84	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHO)(CHHN)	C(CC[6a]CC)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CCHO)(CHHN)	C(CC[6a]CC)(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>}	110.8475	4.266	2	110.8475	18.199	2	110.8475	18.199	2	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CHHS)(CH3)2	C(CC[6a]CC)(SPdOO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CHHS)(CH3)2	C(CC[6a]CC)(SPdOO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	107.3110	0.000	1	107.3110	0.000	1	107.3110	0.000	1	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5]HH)(CH3)2	C(C[5]C[5]2H)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6a]C[6a]2)(CC[5]HH)(CH3)2	C(C[5]C[5]2H)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	112.0350	0.000	1	112.0350	0.000	1	112.0350	0.000	1	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(CH3)2	C(C[6]C[6]2C)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CC[6]HH)(CH3)2	C(C[6]C[6]2C)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|C<4>}	116.1480	0.000	1	116.1480	0.000	1	116.1480	0.000	1	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:C[6]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C(CC[6a]C[6]C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CH3)	C(CC[6a]C[6]C)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|Cl<1>,1|C<3>,1|H<1>}	107.5470	0.000	1	107.5470	0.000	1	107.5470	0.000	1	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[6a]-3:N[5]-4:C-4:B-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2H)(CCHH)(BF3)	C(CC[6a]N[5]B)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]BC)	C(C[6a]C[6a]2)(N[5]C[5]2H)(CCHH)(BF3)	C(CC[6a]N[5]B)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CN[5]BC){1|C<3>,2|H<1>}	113.4180	0.000	1	113.4180	0.000	1	113.4180	0.000	1	111.0572	4.244	91	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCHH)(CCHO)(CHHN)	C(CC[6a]CC)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CCHH)(CCHO)(CHHN)	C(CC[6a]CC)(CCHH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>}	107.6415	1.257	2	107.6415	1.579	2	107.6415	1.579	2	107.6415	1.579	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:C-4:N-4:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CH3)(NH3)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CCCH)(CH3)(NH3)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	110.8780	0.000	1	110.8780	0.000	1	110.8780	0.000	1	110.8780	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C(CC[6a]CC)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CN)(CCCH)(CH3)	C(CC[6a]CC)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.7850	0.000	1	108.7850	0.000	1	108.7850	0.000	1	108.7850	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	C-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC3)(CH3)2	C(CC[6a]CC)(CC[6a]HO)(CH3)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC3)(CH3)2	C(CC[6a]CC)(CC[6a]HO)(CH3)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	5:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	Nb[6,6]-5:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNb[6,6]HH)(CH3)2	C(Nb[6,6]N[6,6]O[6]2C)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CNb[6,6]HH)(CH3)2	C(Nb[6,6]N[6,6]O[6]2C)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.5865	0.320	2	108.5865	0.103	2	108.5865	0.103	2	108.5865	0.103	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:4:4:4:	6:4:1:1:	3:3:4:	C[6a]-3:C-4:C-4:C-4:	Nb[3x6]-6:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CNb[3x6]HH)(CH3)2	C(Nb[3x6]N[5,6,6]3ClN)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CNb[3x6]HH)(CH3)2	C(Nb[3x6]N[5,6,6]3ClN)(CC[6a]CC)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	110.7220	0.000	1	110.7220	0.000	1	110.7220	0.000	1	110.7220	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:5:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-5:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CSmH3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(C[6a]C[6a]2)(CSmH3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>}	113.4570	0.000	1	113.4570	0.000	1	114.0700	0.752	2	114.0700	0.752	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	3:5:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-5:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(CYbH3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(C[6a]C[6a]2)(CYbH3)(CH3)(H)	C(CC[6a]CH)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	114.6830	0.000	1	114.6830	0.000	1	114.0700	0.752	2	114.0700	0.752	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:F-1:H-1:	C[6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]FH)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]FH)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	113.0425	0.743	2	113.0425	0.552	2	113.0425	0.552	2	112.3885	3.979	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	B[6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CB[6a]N[6]H)(C[6a]C[6a]2)(H)2	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(CB[6a]N[6]H)(C[6a]C[6a]2)(H)2	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	109.2010	0.000	1	109.2010	0.000	1	109.2010	0.000	1	112.3885	3.979	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<2>}	115.1830	0.000	1	115.1830	0.000	1	113.6680	4.590	2	112.3885	3.979	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1530	0.000	1	112.1530	0.000	1	113.6680	4.590	2	112.3885	3.979	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[5]H)(C[6a]C[6a]2)(H)2	C(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(H)2	C(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	112.3885	3.979	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[6]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[6]O)(C[6a]C[6a]2)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]C[6]O)(C[6a]C[6a]2)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	113.9655	0.060	2	113.9655	0.004	2	113.9655	0.004	2	113.9655	0.004	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[4]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[4]H)(C[6a]C[6a]2)(H)2	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]C[4]H)(C[6a]C[6a]2)(H)2	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	4:4:1:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[4,4,4x6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[4,4,4x6]HH)(C[6a]C[6a]2)(H)2	C(C[4,4,4x6]C[4,4,4x6]C[3x4,6]C[4,4x6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[4,4,4x6]HH)(C[6a]C[6a]2)(H)2	C(C[4,4,4x6]C[4,4,4x6]C[3x4,6]C[4,4x6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	111.6280	0.000	1	111.6280	0.000	1	111.6280	0.000	1	112.4165	1.243	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	4:4:1:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[5,5,6]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5,5,6]HH)(C[6a]C[6a]2)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[5,5,6]HH)(C[6a]C[6a]2)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	113.2050	0.000	1	113.2050	0.000	1	113.2050	0.000	1	112.4165	1.243	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	5:4:1:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[4x3,4x5,4x6]-5:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[4x3,4x5,4x6]HH)(C[6a]C[6a]2)(H)2	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[4x3,4x5,4x6]HH)(C[6a]C[6a]2)(H)2	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	114.0640	0.755	2	114.0640	0.570	2	114.0640	0.570	2	114.0640	0.570	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	6:4:1:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	B[5x3,5x5,20x6]-6:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CB[5x3,5x5,20x6]HH)(C[6a]C[6a]2)(H)2	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CB[5x3,5x5,20x6]HH)(C[6a]C[6a]2)(H)2	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.9957	1.009	3	112.9957	1.019	3	112.9957	1.019	3	112.5341	1.401	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:1:1:	6:4:1:1:	3:3:4:	C-4:C[6a]-3:H-1:H-1:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[5x3,5x5,20x6]HH)(C[6a]C[6a]2)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CC[6a]HH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	112.1880	1.322	4	112.1880	1.749	4	112.1880	1.749	4	112.5341	1.401	7	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:N-2:H-1:	C[6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NP)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NP)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	110.3470	0.000	1	110.3470	0.000	1	110.3470	0.000	1	111.3095	2.596	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:O-2:H-1:	C[6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OH)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OH)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	112.7383	0.446	3	112.7383	0.199	3	112.7383	0.199	3	111.3095	2.596	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:O-2:H-1:	N[6]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OSi)(H)	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(OSi)(H)	C(N[6]C[6,6]C[6])(C[6a]C[6a]2)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	109.6475	0.071	2	109.6475	0.005	2	109.6475	0.005	2	111.3095	2.596	6	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:2:1:	3:4:4:2:	3:3:4:	C-4:C[6a]-3:O-2:H-1:	C[6a]-3:C[5]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[5]O)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]C[5]O)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	115.5740	0.396	2	115.5740	0.157	2	115.5740	0.157	2	115.5740	0.157	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-3:H-1:	C[5]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8317	0.551	3	111.8317	0.304	3	111.8317	0.304	3	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	111.3780	0.000	1	111.3780	0.000	1	111.7900	0.339	2	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH){2|C<3>}	112.2020	0.000	1	112.2020	0.000	1	111.7900	0.339	2	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-3:H-1:	N[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2610	0.875	2	112.2610	0.766	2	112.2610	0.766	2	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	112.4210	0.000	1	111.1715	3.123	2	111.8863	5.166	4	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	109.9220	0.000	1	111.1715	3.123	2	111.8863	5.166	4	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)2(H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.6010	3.215	2	112.6010	10.333	2	111.8863	5.166	4	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]B[5]H)(C[6a]C[6a]2)2(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]B[5]H)(C[6a]C[6a]2)2(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	112.3923	0.774	4	112.3923	0.599	4	112.3923	0.599	4	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:N-3:H-1:	C[6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	109.0543	0.865	6	109.0543	0.748	6	109.0543	0.748	6	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:O-3:H-1:	N[5a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CN[5a]N[5]H)(C[6a]C[6a]2)(OZn2)(H)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CN[5a]N[5]H)(C[6a]C[6a]2)(OZn2)(H)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	110.3800	0.000	1	110.3800	0.000	1	110.3800	0.000	1	111.1553	2.986	22	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:1:	4:3:3:1:	3:3:4:	C-4:C[6a]-3:N[5]-3:H-1:	C-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]CH){1|C<3>,2|H<1>}	114.5895	0.228	2	114.5895	0.052	2	114.5895	0.052	2	114.5895	0.052	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:4:	3:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:C-4:	N[5]-3:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]2Zr)(C[6a]C[6a]2)2(CN[5]2H)	C(N[5]C[5]N[5])2(CC[6a]2C[5])(H)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2	C(C[5]C[5]2Zr)(C[6a]C[6a]2)2(CN[5]2H)	C(N[5]C[5]N[5])2(CC[6a]2C[5])(H)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.5640	3.823	4	110.5640	14.617	4	110.5640	14.617	4	110.5640	14.617	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:3:4:	4:3:1:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:C-4:	C-4:C[5]-3:H-1:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,6]C[5]Li)(C[6a]C[6a]2)2(CC[5]HH)	C(CC[6a]2C[5])(C[5]N[5]2)(H)2	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2	C(C[5]C[5,6]C[5]Li)(C[6a]C[6a]2)2(CC[5]HH)	C(CC[6a]2C[5])(C[5]N[5]2)(H)2	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	107.6980	2.943	2	107.6980	8.661	2	107.6980	8.661	2	107.6980	8.661	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	112.2510	0.000	1	112.2510	0.000	1	112.0678	9.757	4	112.0678	9.757	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	116.3830	0.000	1	116.3830	0.000	1	112.0678	9.757	4	112.0678	9.757	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.3190	0.000	1	109.3190	0.000	1	112.0678	9.757	4	112.0678	9.757	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.3180	0.000	1	110.3180	0.000	1	112.0678	9.757	4	112.0678	9.757	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:3:4:3:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	114.4390	0.000	1	114.4390	0.000	1	114.4390	0.000	1	114.4390	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.2560	0.000	1	113.2560	0.000	1	114.1105	1.460	2	114.0140	0.758	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.9650	0.000	1	114.9650	0.000	1	114.1105	1.460	2	114.0140	0.758	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]C[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]C[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.8210	0.000	1	113.8210	0.000	1	113.8210	0.000	1	114.0140	0.758	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	3:4:4:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	110.3170	0.000	1	110.3170	0.000	1	110.3170	0.000	1	110.3170	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[3]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[3]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:F-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C(CC[6a]C[5]F)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CF)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C(CC[6a]C[5]F)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CF){1|C<3>,2|H<1>}	112.3507	0.415	3	112.3507	0.172	3	112.3507	0.172	3	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.6170	0.000	1	112.6170	0.000	1	112.7360	3.346	10	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	110.1950	0.000	1	110.1950	0.000	1	112.7360	3.346	10	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC[5]CH)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CC[5]CH){1|C<3>,2|H<1>}	112.3210	0.000	1	112.3210	0.000	1	112.7360	3.346	10	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.8360	0.000	1	110.8360	0.000	1	112.7360	3.346	10	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.5173	0.370	3	114.5173	0.137	3	112.7360	3.346	10	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.6130	2.239	3	112.6130	5.012	3	112.7360	3.346	10	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(O)	C(CC[6a]C[5]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CH3)(O)	C(CC[6a]C[5]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	109.9680	0.000	1	109.9680	0.000	1	109.9680	0.000	1	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	109.1640	0.000	1	109.1640	0.000	1	109.9385	1.200	2	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]C[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	110.7130	0.000	1	110.7130	0.000	1	109.9385	1.200	2	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	N[3,5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[3,5]C[3,5]B[5]C[3])(C[6a]C[6a]2)(CH3)(H)	C(CN[3,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3,5]CH)	C(N[3,5]C[3,5]B[5]C[3])(C[6a]C[6a]2)(CH3)(H)	C(CN[3,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3,5]CH){1|C<3>,2|H<1>}	114.3700	0.000	1	114.3700	0.000	1	115.2885	1.687	2	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	N[3,5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CN[3,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3,5]CH)	C(N[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(CH3)(H)	C(CN[3,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[3,5]CH){1|C<3>,2|H<1>}	116.2070	0.000	1	116.2070	0.000	1	115.2885	1.687	2	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	N[5,5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(CH3)(H)	C(CN[5,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,5]CH)	C(N[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(CH3)(H)	C(CN[5,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,5]CH){1|C<3>,2|H<1>}	113.6840	0.000	1	113.6840	0.000	1	113.3595	0.211	2	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	N[5,5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(CH3)(H)	C(CN[5,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,5]CH)	C(N[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(CH3)(H)	C(CN[5,5]C[6a]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5,5]CH){1|C<3>,2|H<1>}	113.0350	0.000	1	113.0350	0.000	1	113.3595	0.211	2	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	N[5]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(N[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	111.9780	0.000	1	111.9780	0.000	1	111.9780	0.000	1	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:1:1:1:	3:3:4:	N[6]-4:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(N[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(N[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[6]H)(H)3	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	111.2550	0.000	1	111.2550	0.000	1	111.2550	0.000	1	112.5722	3.453	23	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:2:1:1:	3:3:4:	C[5,5]-4:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[5,5]C[6a]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5,5]CH)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C(CC[5,5]C[6a]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5,5]CH){1|C<3>,2|H<1>}	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	112.3325	4.599	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:2:1:1:	3:3:4:	C[5,6]-4:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6a]N[5,6]O[6])(C[6a]C[6a]2)(CHHO)(H)	C(CC[5,6]C[6a]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5,6]CH)	C(C[5,6]C[5,6a]N[5,6]O[6])(C[6a]C[6a]2)(CHHO)(H)	C(CC[5,6]C[6a]H)(OH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5,6]CH){1|C<3>,2|H<1>}	113.7000	0.000	1	113.7000	0.000	1	113.7000	0.000	1	112.3325	4.599	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:2:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]C[5]H)(OC)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]C[5]H)(OC)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CC[5]CH){1|C<3>,2|H<1>}	112.2945	3.202	2	112.2945	10.256	2	112.2945	10.256	2	112.3325	4.599	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.0620	0.000	1	111.0620	0.000	1	111.3267	2.892	3	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.7740	0.000	1	109.7740	0.000	1	111.3267	2.892	3	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	113.1440	0.000	1	113.1440	0.000	1	111.3267	2.892	3	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]CH)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.8540	0.000	1	111.8540	0.000	1	111.8540	0.000	1	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[4]-4:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C(CC[6a]C[4]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[4]CH)	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C(CC[6a]C[4]H)(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[4]CH){1|C<3>,2|H<1>}	113.6260	0.000	1	113.6260	0.000	1	113.6260	0.000	1	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.3440	0.000	1	110.3440	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.8280	0.471	2	113.8280	0.222	2	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.5225	0.349	2	113.5225	0.122	2	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.2160	0.000	1	113.2160	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9710	0.000	1	111.9710	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.7650	0.000	1	112.7650	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.3240	0.321	2	113.3240	0.103	2	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.6240	0.000	1	112.6240	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.7095	0.177	2	111.7095	0.032	2	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.5548	2.454	6	110.5548	6.021	6	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	111.8440	0.000	1	111.8440	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.6350	1.119	2	113.6350	1.251	2	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Cl<1>,1|C<3>,1|H<1>}	113.2560	0.000	1	113.2560	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.6030	0.000	1	111.6030	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH)	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH){1|Br<1>,1|Cl<1>,1|C<3>}	111.1790	0.000	1	111.1790	0.000	1	112.1668	2.985	25	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.7880	1.588	2	113.7880	2.522	2	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	111.6960	0.324	2	111.6960	0.105	2	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9890	0.000	1	111.9890	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.8337	0.709	3	112.8337	0.503	3	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.8120	0.000	1	111.8120	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.8490	0.000	1	111.8490	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	112.6940	0.000	1	112.6940	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9680	1.059	2	111.9680	1.122	2	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.1017	1.640	3	110.1017	2.691	3	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.3225	0.682	2	112.3225	0.466	2	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CH){1|H<1>,2|C<3>}	112.7560	0.000	1	112.7560	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Br<1>,1|C<3>,1|H<1>}	111.8880	0.000	1	111.4052	3.430	4	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.2443	2.234	3	111.4052	3.430	4	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.1576	0.574	5	113.1576	0.330	5	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.1760	0.000	1	112.1760	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.0220	0.000	1	114.0220	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.8080	0.000	1	113.8080	0.000	1	112.2861	1.866	31	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.7405	0.334	2	112.7405	0.112	2	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	113.3540	0.000	1	113.3540	0.000	1	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	111.7520	0.000	1	111.7520	0.000	1	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.2890	0.000	1	112.2890	0.000	1	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.6320	0.000	1	111.6320	0.000	1	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.8170	0.000	1	112.8170	0.000	1	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.1160	0.000	1	112.1160	0.000	1	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.5493	1.108	3	112.5493	1.228	3	112.4626	0.501	11	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]2Cl)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]2Cl)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	114.2610	0.000	1	114.2610	0.000	1	113.8247	0.393	9	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	113.2530	0.000	1	113.2530	0.000	1	113.8247	0.393	9	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	114.2970	0.000	1	114.2156	0.051	5	113.8247	0.393	9	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	114.2157	0.307	3	114.2156	0.051	5	113.8247	0.393	9	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|Cl<1>,1|C<3>,1|H<1>}	114.1340	0.000	1	114.2156	0.051	5	113.8247	0.393	9	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[6]H)(NOO)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	112.9150	0.042	2	112.9150	0.002	2	113.8247	0.393	9	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:1:1:	3:3:4:	P-4:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]C[6]O)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP)	C(PC[6a]C[6]O)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HP)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	112.3920	2.123	82	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:3:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[5]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[5]H)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.7540	0.000	1	111.7540	0.000	1	111.7540	0.000	1	111.7540	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:4:1:	3:3:4:	C-4:C[6a]-3:C[6]-4:H-1:	C-4:C[6a]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.7130	0.192	2	111.7130	0.037	2	111.7130	0.037	2	112.8945	2.194	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:3:4:1:	3:3:4:	C[6,6]-4:C[6a]-3:C-4:H-1:	C[6,6]-4:C[6a]-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6,6]CH)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(CC[6,6]C[6a]H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6,6]CH){1|N<2>,2|C<3>,2|H<1>}	114.0760	0.980	2	114.0760	0.960	2	114.0760	0.960	2	112.8945	2.194	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	2:2:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHHO)(H)2	C[6a](N[6a]C[6a])2(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	C(CC[6a]C[5]H)(CHHO)(H)2	C[6a](N[6a]C[6a])2(CC[5]CH){1|C<3>,2|H<1>}	110.8010	0.000	1	110.8010	0.000	1	110.8010	0.000	1	110.8010	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	111.3540	0.000	1	111.3540	0.000	1	110.6405	1.018	2	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C-4:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CH)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	109.9270	0.000	1	109.9270	0.000	1	110.6405	1.018	2	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C[4]-4:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[4]B[5]C[4]2)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[4]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[4]CH)	C(C[4]B[5]C[4]2)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[4]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[4]CH){1|C<3>,2|H<1>}	113.7470	0.000	1	113.7470	0.000	1	113.7470	0.000	1	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CC[5]HH)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Fe)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CC[5]HH)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Fe)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.2160	0.000	1	114.2160	0.000	1	114.2160	0.000	1	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NO3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]C[5]H)(NO3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.6750	0.000	1	112.6750	0.000	1	112.6750	0.000	1	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHS)(H)	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHS)(H)	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9440	0.000	1	111.9440	0.000	1	111.9440	0.000	1	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]2Br)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]2Br)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	113.0400	0.000	1	113.0400	0.000	1	112.6145	2.847	4	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	111.8810	0.000	1	112.4727	4.149	3	112.6145	2.847	4	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C[6]H)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|Cl<1>,1|C<3>,1|H<1>}	112.7685	2.788	2	112.4727	4.149	3	112.6145	2.847	4	112.4321	2.369	10	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:1:1:	4:3:3:	C[5,6,6]-4:C[6a]-3:C-4:H-1:	Si-4:C-4:H-1:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(CSiHH)(H)	C(SiC[5,6,6]C[6a]2)(CC[5,6,6]C[6a]H)(H)2	C[6a](CC[5,6,6]CH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(CSiHH)(H)	C(SiC[5,6,6]C[6a]2)(CC[5,6,6]C[6a]H)(H)2	C[6a](CC[5,6,6]CH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.2880	0.000	1	112.2880	0.000	1	112.2880	0.000	1	112.2880	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]C[5]H)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]C[5]H)(CH3)(OC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.0300	0.000	1	113.0300	0.000	1	113.0300	0.000	1	113.0300	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:3:1:	3:3:4:	C[3]-4:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]C[3]H)(CH3)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CC[3]CH){1|C<3>,2|H<1>}	110.7990	0.000	1	110.7990	0.000	1	110.7990	0.000	1	110.4140	0.296	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:1:	4:4:3:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	110.0290	0.000	1	110.0290	0.000	1	110.0290	0.000	1	110.4140	0.296	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[3]-4:C[6a]-3:C-4:N-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C(CC[6a]C[3]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CN)	C(C[3]C[3]O[3]C)(C[6a]C[6a]2)(CH3)(NP)	C(CC[6a]C[3]N)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CN){1|C<3>,2|H<1>}	108.1560	0.000	1	108.1560	0.000	1	108.1560	0.000	1	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[3]-4:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[3]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CO)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[3]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[3]CO){1|C<3>,2|H<1>}	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[5,6]-4:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C(CC[5,6]C[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5,6]CO)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C(CC[5,6]C[6a]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5,6]CO){1|C<3>,2|H<1>}	108.6055	0.643	2	108.6055	0.413	2	108.6055	0.413	2	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	C(CC[6a]C[5]O)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	C(CC[6a]C[5]O)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	106.9100	0.000	1	106.9100	0.000	1	106.9100	0.000	1	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[5]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[5]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	111.6900	0.000	1	111.6900	0.000	1	111.8847	0.051	3	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[5]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[5]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	111.9820	0.214	2	111.9820	0.046	2	111.8847	0.051	3	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]C[6]O)(H)3	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	111.3427	1.594	3	111.3427	2.540	3	111.3427	2.540	3	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:1:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:O-2:	C-4:H-1:H-1:I-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[3x6]O[6]H)(C[6a]C[6a]2)(CHHI)(OC)	C(CC[6a]C[6]O)(H)2(I)	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(C[6]C[3x6]O[6]H)(C[6a]C[6a]2)(CHHI)(OC)	C(CC[6a]C[6]O)(H)2(I)	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	106.8600	0.000	1	106.8600	0.000	1	106.8600	0.000	1	110.1707	5.312	12	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:3:1:1:	3:3:4:	C[6]-4:C[6a]-3:C-4:C-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]C[6]C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]C[6]C)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	109.6660	0.096	4	109.6660	0.009	4	109.6660	0.009	4	109.6660	0.009	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	C(CC[6a]C[5]O)(CF3)(F)2	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	C(CC[6a]C[5]O)(CF3)(F)2	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	112.8940	0.000	1	112.8940	0.000	1	112.8940	0.000	1	110.7833	3.627	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCHH)(OH)	C(CC[6a]C[5]O)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCHH)(OH)	C(CC[6a]C[5]O)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	110.2630	0.000	1	110.2630	0.000	1	109.7280	0.572	2	110.7833	3.627	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:4:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Ru)(C[6a]C[6a]2)(CCHH)(OH)	C(CC[6a]C[5]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]2Ru)(C[6a]C[6a]2)(CCHH)(OH)	C(CC[6a]C[5]O)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	109.1930	0.000	1	109.1930	0.000	1	109.7280	0.572	2	110.7833	3.627	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:2:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCCH)(OH)	C(CC[6a]C[5]O)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(CCCH)(OH)	C(CC[6a]C[5]O)(CH3)2(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	110.0240	0.605	2	110.0240	0.366	2	110.0240	0.366	2	110.0240	0.366	2	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:3:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C(CC[6a]C[5]C)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C(CC[6a]C[5]C)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CC){1|C<3>,2|H<1>}	109.7220	0.000	1	109.7220	0.000	1	109.8740	0.306	4	109.8740	0.306	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:3:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CC){1|C<3>,2|H<1>}	109.5400	0.000	2	109.5400	0.000	2	109.8740	0.306	4	109.8740	0.306	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:3:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C(CC[6a]C[5]C)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	110.6940	0.000	1	110.6940	0.000	1	109.8740	0.306	4	109.8740	0.306	4	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:C-4:C-4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	113.4330	0.000	1	113.4330	0.000	1	113.4330	0.000	1	113.4330	0.000	1	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:1:1:1:	3:3:4:	C-4:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]CC)(H)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	111.9880	0.000	1	111.9880	0.000	1	111.9880	0.000	1	110.2883	2.895	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CC){1|H<1>,2|C<3>}	111.0270	0.000	1	111.0270	0.000	1	110.1669	2.880	14	110.2883	2.895	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	111.8790	0.000	1	111.8790	0.000	1	110.1669	2.880	14	110.2883	2.895	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	110.6245	1.305	2	110.6245	1.702	2	110.1669	2.880	14	110.2883	2.895	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Ti)(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5]2Ti)(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	109.4737	2.474	4	109.4737	6.122	4	110.1669	2.880	14	110.2883	2.895	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:1:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Zr)(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5]2Zr)(C[6a]C[6a]2)(CH3)2	C(CC[6a]C[5]C)(H)3	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	110.0478	1.502	6	110.0478	2.255	6	110.1669	2.880	14	110.2883	2.895	15	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:3:1:1:	3:3:4:	C-4:C[6a]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]CC)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]CC)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	108.1110	0.000	1	108.1110	0.000	1	108.1110	0.000	1	109.0967	1.104	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(NHS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(NHS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CC){1|H<1>,2|C<3>}	108.9770	0.000	1	108.9770	0.000	1	109.5895	0.750	2	109.0967	1.104	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:3:4:4:	4:3:1:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C(CC[6a]C[5]C)(NHS)(H)2	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	110.2020	0.000	1	110.2020	0.000	1	109.5895	0.750	2	109.0967	1.104	3	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:4:3:1:	4:4:3:1:	3:3:4:	C-4:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,1|H<1>,1|O<2>}	117.2860	0.362	2	116.0613	2.399	4	114.3630	9.942	14	114.1487	11.275	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:4:3:1:	4:4:3:1:	3:3:4:	C-4:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Cr)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.8365	1.033	2	116.0613	2.399	4	114.3630	9.942	14	114.1487	11.275	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:4:3:1:	4:4:3:1:	3:3:4:	C-4:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[5]H)(C[5]C[5]2Ru)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Ru)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(C[5]C[5]2Ru)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Ru)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.3464	2.050	8	112.3464	4.201	8	114.3630	9.942	14	114.1487	11.275	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:4:3:1:	4:4:3:1:	3:3:4:	C-4:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[5]H)(C[5]C[5]2Zr)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Zr)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(C[5]C[5]2Zr)(C[6a]C[6a]2)(H)	C(CC[6a]C[5]H)(C[5]C[5]2Zr)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	119.0330	2.225	2	119.0330	4.949	2	114.3630	9.942	14	114.1487	11.275	18	111.5649	3.745	75683	111.5649	3.745	75683
490	490	643	0:SP3_SP2_SP3	C	C	C[6a]	4:4:3:1:	4:4:3:1:	3:3:4:	C[5]-4:C-4:C[6a]-3:H-1:	C[5]-4:C-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]P[5]Mn)(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.3987	4.455	4	113.3987	19.849	4	113.3987	19.849	4	114.1487	11.275	18	111.5649	3.745	75683	111.5649	3.745	75683