490	490	654	0:SP3_SP3_SP3	C	C	B[3]	4:4:4:4:	4:1:1:1:	2:2:3:4:	B[3]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Se[3]-2:Se[3]-2:C[5]-3:C-4:	C(B[3]Se[3]2C[5])(CH3)3	C(CB[3]CC)(H)3	B[3](Se[3]Se[3])2(C[5]N[5]2)(CC3)	C(B[3]Se[3]2C[5])(CH3)3	C(CB[3]CC)(H)3	B[3](Se[3]Se[3])2(C[5]N[5]2)(CC3){2|C<3>,2|C<4>}	110.9217	1.755	3	110.9217	3.078	3	110.9217	3.078	3	110.9217	3.078	3	110.9403	1.932	9	110.9403	1.932	9
490	490	654	0:SP3_SP3_SP3	C	C	B[3]	4:4:4:4:	4:1:1:1:	3:2:2:4:	B[3]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:S[3]-2:S[3]-2:C-4:	C(B[3]C[5]S[3]2)(CH3)3	C(CB[3]CC)(H)3	B[3](C[5]N[5]2)(S[3]S[3])2(CC3)	C(B[3]C[5]S[3]2)(CH3)3	C(CB[3]CC)(H)3	B[3](C[5]N[5]2)(S[3]S[3])2(CC3){2|C<3>,2|C<4>}	110.7537	1.213	3	110.7537	1.470	3	110.7537	1.470	3	110.7537	1.470	3	110.9403	1.932	9	110.9403	1.932	9
490	490	654	0:SP3_SP3_SP3	C	C	B[3]	4:4:4:4:	4:1:1:1:	3:3:3:4:	B[3]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3]-3:C[5]-3:N[3]-3:C-4:	C(B[3]C[3]C[5]N[3])(CH3)3	C(CB[3]CC)(H)3	B[3](C[3]N[3]Mn)(C[5]N[5]2)(N[3]C[3]C)(CC3)	C(B[3]C[3]C[5]N[3])(CH3)3	C(CB[3]CC)(H)3	B[3](C[3]N[3]Mn)(C[5]N[5]2)(N[3]C[3]C)(CC3){2|C<3>,2|C<4>}	111.1457	1.751	3	111.1457	3.065	3	111.1457	3.065	3	111.1457	3.065	3	110.9403	1.932	9	110.9403	1.932	9
490	490	658	0:SP3_SP3_SP3	C	C	Si[6,6]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[6,6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	P[6,6]-3:P[6,6]-3:C-4:C-4:	C(Si[6,6]P[6,6]2C)(CH3)2(H)	C(CSi[6,6]CH)(H)3	Si[6,6](P[6,6]P[5,6]Si[6])(P[6,6]Si[6]2)(CCCH)2	C(Si[6,6]P[6,6]2C)(CH3)2(H)	C(CSi[6,6]CH)(H)3	Si[6,6](P[6,6]P[5,6]Si[6])(P[6,6]Si[6]2)(CCCH)2{1|Si<4>,1|O<2>,1|P<3>,6|C<4>}	113.6965	0.896	4	113.6965	0.802	4	113.6965	0.802	4	113.6965	0.802	4	113.6965	0.802	4	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:1:1:	4:1:1:1:	3:2:4:4:	Si[6]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:N[6]-2:C-4:C-4:	C(Si[6]C[6]N[6]C)(CH3)(H)2	C(CSi[6]HH)(H)3	Si[6](C[6]C[6a]C[6])(N[6]C[6])(CCHH)2	C(Si[6]C[6]N[6]C)(CH3)(H)2	C(CSi[6]HH)(H)3	Si[6](C[6]C[6a]C[6])(N[6]C[6])(CCHH)2{1|Ti<13>,1|C<4>,3|C<3>}	114.7460	0.860	2	114.7460	0.739	2	114.7460	0.739	2	114.7460	0.739	2	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:1:1:	4:1:1:1:	4:2:4:4:	Si[6]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6,6]-4:O[6]-2:C-4:C-4:	C(Si[6]C[6,6]O[6]C)(CH3)(H)2	C(CSi[6]HH)(H)3	Si[6](C[6,6]C[6,6]C[6]H)(O[6]Si[6])(CCHH)2	C(Si[6]C[6,6]O[6]C)(CH3)(H)2	C(CSi[6]HH)(H)3	Si[6](C[6,6]C[6,6]C[6]H)(O[6]Si[6])(CCHH)2{1|N<3>,3|C<4>,4|H<1>}	115.3948	1.687	4	115.3948	2.847	4	115.3948	2.847	4	115.3948	2.847	4	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:1:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](O[6]C[6,6])(O[6]C[6])(CCCH)2	C(Si[6]O[6]2C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](O[6]C[6,6])(O[6]C[6])(CCCH)2{1|C<3>,1|H<1>,3|C<4>}	113.2595	2.864	4	113.2595	8.205	4	113.2595	8.205	4	113.2595	8.205	4	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:1:	4:1:1:1:	3:2:4:4:	Si[6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	P[6,6]-3:O[6]-2:C-4:C-4:	C(Si[6]P[6,6]O[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](P[6,6]Si[6,6]P[5,6])(O[6]Si[6])(CCCH)2	C(Si[6]P[6,6]O[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](P[6,6]Si[6,6]P[5,6])(O[6]Si[6])(CCCH)2{1|Si<4>,2|P<3>,4|C<4>}	113.7533	2.802	4	113.7533	7.854	4	113.8128	3.859	8	113.8128	3.859	8	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:1:	4:1:1:1:	3:2:4:4:	Si[6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	P[6,6]-3:O[6]-2:C-4:C-4:	C(Si[6]P[6,6]O[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](P[6,6]Si[6,6]Si[6])(O[6]Si[6])(CCCH)2	C(Si[6]P[6,6]O[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](P[6,6]Si[6,6]Si[6])(O[6]Si[6])(CCCH)2{2|P<3>,6|C<4>}	113.8723	1.068	4	113.8723	1.140	4	113.8128	3.859	8	113.8128	3.859	8	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C(Si[6]C[6,6a]C[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]H)(CCCH)2	C(Si[6]C[6,6a]C[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]H)(CCCH)2{1|H<1>,1|O<2>,3|C<3>}	112.1933	0.931	4	112.1933	0.867	4	112.1933	0.867	4	113.0060	3.124	8	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:1:	4:1:1:1:	3:3:4:4:	Si[6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	P[6,6]-3:P[5,6]-3:C-4:C-4:	C(Si[6]P[5,6]P[6,6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](P[6,6]Si[6,6]Si[6])(P[5,6]P[5,6]Si[5])(CCCH)2	C(Si[6]P[5,6]P[6,6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](P[6,6]Si[6,6]Si[6])(P[5,6]P[5,6]Si[5])(CCCH)2{1|Si<4>,1|P<3>,2|O<2>,6|C<4>}	113.8187	2.159	4	113.8187	4.662	4	113.8187	4.662	4	113.0060	3.124	8	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:1:	4:1:1:1:	3:4:4:4:	Si[6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C(Si[6]C[6,6a]C[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CCCH)2	C(Si[6]C[6,6a]C[6]C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]CH)(CCCH)2{1|C<4>,2|H<1>,3|C<3>}	114.6054	1.309	8	114.6054	1.713	8	114.6054	1.713	8	114.6054	1.713	8	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:1:	4:1:1:1:	4:4:4:4:	Si[6]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C(Si[6]C[6]2C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](C[6]C[6,6]HH)(C[6]N[6]CC)(CCCH)2	C(Si[6]C[6]2C)(CH3)2(H)	C(CSi[6]CH)(H)3	Si[6](C[6]C[6,6]HH)(C[6]N[6]CC)(CCCH)2{1|C<4>,2|C<3>}	113.7987	1.362	4	113.7987	1.855	4	113.7987	1.855	4	113.7987	1.855	4	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:2:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:O-2:C-4:	C(Si[6]O[6]2O)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]Si[6])2(OSi[6])(CC3)	C(Si[6]O[6]2O)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]Si[6])2(OSi[6])(CC3){2|C<4>,3|O<2>}	109.4334	0.886	17	109.4334	0.785	17	109.4334	0.785	17	109.4334	0.785	17	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[5,6,6])(O[6]C[6,6])(CC3)2	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[5,6,6])(O[6]C[6,6])(CC3)2{2|H<1>,3|C<4>}	110.7754	1.789	12	110.7754	3.202	12	110.6222	3.959	66	110.6222	3.959	66	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[5,6])(O[6]C[6])(CC3)2	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[5,6])(O[6]C[6])(CC3)2{2|C<4>,3|H<1>}	110.4592	2.284	6	110.4592	5.218	6	110.6222	3.959	66	110.6222	3.959	66	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6,6])(O[6]C[6])(CC3)2	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6,6])(O[6]C[6])(CC3)2{1|C<3>,1|C<4>,3|H<1>}	110.1233	2.274	6	110.2468	5.097	18	110.6222	3.959	66	110.6222	3.959	66	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6,6])(O[6]C[6])(CC3)2	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6,6])(O[6]C[6])(CC3)2{2|C<4>,3|H<1>}	110.3085	2.348	12	110.2468	5.097	18	110.6222	3.959	66	110.6222	3.959	66	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6,6])2(CC3)2	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6,6])2(CC3)2{2|H<1>,3|C<4>}	110.9296	2.096	12	110.9296	4.392	12	110.6222	3.959	66	110.6222	3.959	66	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6])2(CC3)2	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]C[6])2(CC3)2{1|C<3>,1|C<4>,3|H<1>}	110.3775	1.809	12	110.3775	3.273	12	110.6222	3.959	66	110.6222	3.959	66	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	2:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]Si[6])2(CC3)2	C(Si[6]O[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](O[6]Si[6])2(CC3)2{1|O<2>,4|C<4>}	111.4793	1.777	6	111.4793	3.159	6	110.6222	3.959	66	110.6222	3.959	66	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	3:2:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[3,6]-3:O[6]-2:C-4:C-4:	C(Si[6]N[3,6]O[6]C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](N[3,6]C[3,6,6]C[3])(O[6]C[6])(CC3)2	C(Si[6]N[3,6]O[6]C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](N[3,6]C[3,6,6]C[3])(O[6]C[6])(CC3)2{2|C<3>,2|C<4>,2|H<1>}	110.5818	2.335	6	110.5818	5.452	6	110.5818	5.452	6	110.5818	5.452	6	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	3:3:2:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:O[6]-2:C-4:	C(Si[6]C[6,6a]C[6a]O[6])(CH3)3	C(CSi[6]CC)(H)3	Si[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6,6a])(CC3)	C(Si[6]C[6,6a]C[6a]O[6])(CH3)3	C(CSi[6]CC)(H)3	Si[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6,6a])(CC3){3|H<1>,6|C<3>}	109.7797	1.538	3	109.7797	2.365	3	109.7797	2.365	3	109.7797	2.365	3	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	3:4:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Si[3,6]-3:Si[6]-4:C-4:C-4:	C(Si[6]Si[3,6]Si[6]C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](Si[3,6]Si[3,5]Si[3,6])(Si[6]Si[6]CC)(CC3)2	C(Si[6]Si[3,6]Si[6]C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](Si[3,6]Si[3,5]Si[3,6])(Si[6]Si[6]CC)(CC3)2{3|Si<4>,2|C<4>}	110.6058	1.416	12	110.6058	2.005	12	110.6058	2.005	12	110.6058	2.005	12	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	4:3:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C(Si[6]C[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](C[6]C[6]CC)(C[6]C[6]C)(CC3)2	C(Si[6]C[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](C[6]C[6]CC)(C[6]C[6]C)(CC3)2{1|Si<4>,1|C<4>,2|H<1>}	111.9918	2.520	6	111.9918	6.349	6	111.9918	6.349	6	111.9918	6.349	6	111.3448	5.496	159	111.4026	5.509	163
490	490	658	0:SP3_SP3_SP3	C	C	Si[6]	4:4:4:4:	4:1:1:1:	4:4:4:4:	Si[6]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Si[6]-4:Si[6]-4:C-4:C-4:	C(Si[6]Si[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](Si[6]Si[6]Cl2)(Si[6]Si[6]CC)(CC3)2	C(Si[6]Si[6]2C)(CH3)3	C(CSi[6]CC)(H)3	Si[6](Si[6]Si[6]Cl2)(Si[6]Si[6]CC)(CC3)2{1|Si<4>,2|Cl<1>,2|C<4>}	110.8775	1.009	11	110.8775	1.018	11	110.8775	1.018	11	110.8775	1.018	11	111.3448	5.496	159	111.4026	5.509	163
490	490	670	0:SP3_SP2_SP3	C	C	Ge	4:3:4:4:	4:1:1:1:	4:1:1:	P-4:Ge-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C-4:Cl-1:Cl-1:	C(PC[6a]3)(GeCl2)(CH3)2	C(CGeCP)(H)3	Ge(CCCP)(Cl)2	C(PC[6a]3)(GeCl2)(CH3)2	C(CGeCP)(H)3	Ge(CCCP)(Cl)2	107.7485	4.174	2	107.7485	17.423	2	107.7485	17.423	2	107.7485	17.423	2	107.7485	17.423	2	107.7485	17.423	2
490	490	679	0:SP3_SP3_SP3	C	C	B[5a]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[5a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a,5a]-3:C[5a,5a]-3:C-4:C-4:	C(B[5a]C[5a,5a]N[5a,5a]C)(CH3)(H)2	C(CB[5a]HH)(H)3	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]N[5a,5a]N[5a])(CCHH)2	C(B[5a]C[5a,5a]N[5a,5a]C)(CH3)(H)2	C(CB[5a]HH)(H)3	B[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]N[5a,5a]N[5a])(CCHH)2{1|C<4>,5|C<3>}	115.9970	0.894	2	115.9970	0.799	2	115.9970	0.799	2	116.0391	0.844	10	116.0391	0.844	10	116.0391	0.844	10
490	490	679	0:SP3_SP3_SP3	C	C	B[5a]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[5a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a,6a]-3:C[5,5a]-3:C-4:C-4:	C(B[5a]N[5a,6a]C[5,5a]C)(CH3)(H)2	C(CB[5a]HH)(H)3	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CCHH)2	C(B[5a]N[5a,6a]C[5,5a]C)(CH3)(H)2	C(CB[5a]HH)(H)3	B[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CCHH)2{1|C<4>,1|N<3>,1|O<1>,3|C<3>}	115.8132	0.189	4	115.8132	0.036	4	115.8132	0.036	4	116.0391	0.844	10	116.0391	0.844	10	116.0391	0.844	10
490	490	679	0:SP3_SP3_SP3	C	C	B[5a]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[5a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a,6a]-3:N[5a]-3:C-4:C-4:	C(B[5a]N[5a,6a]N[5a]C)(CH3)(H)2	C(CB[5a]HH)(H)3	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2	C(B[5a]N[5a,6a]N[5a]C)(CH3)(H)2	C(CB[5a]HH)(H)3	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCHH)2{1|H<1>,3|C<3>}	116.2860	1.442	4	116.2860	2.078	4	116.2860	2.078	4	116.0391	0.844	10	116.0391	0.844	10	116.0391	0.844	10
490	490	694	0:SP3_SP2_SP3	C	C	B[4]	3:4:4:4:	4:1:1:1:	3:3:4:	B[4]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C(B[4]N[4]2)(CH3)3	C(CB[4]CC)(H)3	B[4](N[4]C[4]C[6])2(CC3)	C(B[4]N[4]2)(CH3)3	C(CB[4]CC)(H)3	B[4](N[4]C[4]C[6])2(CC3){1|Mn<8>,2|H<1>,4|C<4>}	110.3570	3.710	3	110.3570	13.766	3	110.3570	13.766	3	110.3570	13.766	3	110.3570	13.766	3	110.3570	13.766	3
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:2:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:O-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	C(CC[5a]HO)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	C(CC[5a]HO)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	111.4350	0.000	1	111.4350	0.000	1	111.4350	0.000	1	111.4350	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:2:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CNO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS)	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CNO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS){2|H<1>}	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	111.3525	0.109	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:2:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	111.3525	0.109	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:2:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:O-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(CCHH)(H)	C(CC[5a]HO)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C(C[5a]C[5a]S[5a])(OC[6a])(CCHH)(H)	C(CC[5a]HO)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:2:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:O-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(CH3)2	C(CC[5a]CO)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO)	C(C[5a]C[5a]S[5a])(OC[6a])(CH3)2	C(CC[5a]CO)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO){1|H<1>,1|N<3>}	110.4960	2.048	2	110.4960	4.193	2	110.4960	4.193	2	110.4960	4.193	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	2:2:4:	C[5a]-3:C[6a]-3:N-3:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2: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[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(CC[6a]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[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(CC[6a]CN){2|C<3>}	107.6520	0.000	1	107.6520	0.000	1	107.6520	0.000	1	107.6520	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C)	C(C[5a]C[5a]S[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C){1|C<3>,1|H<1>}	109.3407	0.678	6	109.3407	0.459	6	109.3407	0.459	6	109.3407	0.459	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2(CH3)	C(CC[5a]C[5]2)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2(CH3)	C(CC[5a]C[5]2)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C){1|C<4>,1|H<1>}	108.7800	0.000	1	108.7800	0.000	1	108.7800	0.000	1	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C)	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C){2|Br<1>}	106.5650	0.943	6	106.5650	0.890	6	108.6885	2.012	26	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]2C)	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|C<4>}	108.8590	0.423	2	108.8590	0.179	2	108.6885	2.012	26	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	108.5270	1.038	2	109.3774	0.589	18	108.6885	2.012	26	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){2|H<1>}	109.4837	0.698	16	109.3774	0.589	18	108.6885	2.012	26	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]2C)	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	108.8858	0.579	8	108.8858	0.335	8	109.0424	0.378	10	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2C)	C(C[5a]C[5a]N[5a])3(CH3)	C(CC[5a]3)(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	109.6690	0.266	2	109.6690	0.071	2	109.0424	0.378	10	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:N-3:C-4:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C(CC[5a]2N)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C(CC[5a]2N)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CN){2|C<3>,2|H<1>}	110.7690	0.000	1	110.7690	0.000	1	110.7690	0.000	1	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:N-3:C-4:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C(CC[5a]2N)(F)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C(CC[5a]2N)(F)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN){2|C<3>}	107.0260	0.000	1	107.0260	0.000	1	107.0260	0.000	1	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CN){2|C<3>,2|H<1>}	106.6540	0.000	1	106.6540	0.000	1	106.6540	0.000	1	108.7388	1.695	40	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:4:3:	C[5a]-3:C[5a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C-4:C[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6]C[6]N[6])(CH3)	C(CC[5a]2C[6])(H)3	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6]C)(C[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]N[6])(CH3)	C(CC[5a]2C[6])(H)3	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	108.2783	0.233	3	108.2783	0.054	3	108.2783	0.054	3	108.4617	0.690	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:4:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C-4:C[5a]-3:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CF3)	C(CC[5a]2C[6a])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CF3)	C(CC[5a]2C[6a])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	108.4025	0.103	2	108.4025	0.011	2	108.4025	0.011	2	108.4617	0.690	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:4:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	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[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H)	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[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H){2|C<3>,2|H<1>}	110.1370	0.000	1	110.1370	0.000	1	108.5571	1.217	7	108.4617	0.690	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:4:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	108.4210	1.595	2	108.2938	0.877	6	108.5571	1.217	7	108.4617	0.690	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	3:4:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H){2|C<3>,2|H<1>}	108.2302	0.773	4	108.2938	0.877	6	108.5571	1.217	7	108.4617	0.690	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:2:	N[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:F-1:F-1:H-1:	C-4:C[5a]-3:S[5a]-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[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(S[5a]C[5a])	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[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	108.9660	0.000	1	108.9660	0.000	1	108.9660	0.000	1	108.9660	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	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[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[5]C[5]N[5])(CH3)	C(CC[5a]2C[5])(H)3	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]N[5])(CH3)	C(CC[5a]2C[5])(H)3	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	108.4878	0.966	4	108.4878	0.934	4	108.4878	0.934	4	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:C[5a]-3:	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(C[5a]N[5a]H)	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	108.5860	0.731	4	108.5860	0.534	4	108.5860	0.534	4	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	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[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	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[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	106.9610	0.000	1	106.9610	0.000	1	108.7880	0.921	146	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	108.9067	0.787	12	108.7941	0.907	143	108.7880	0.921	146	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	108.7161	0.946	117	108.7941	0.907	143	108.7880	0.921	146	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	109.3492	1.005	14	108.7941	0.907	143	108.7880	0.921	146	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	109.2620	0.966	2	109.2620	0.933	2	108.7880	0.921	146	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:N[5a]-3:C[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Zn)(C[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[5a]2C[6a])(H)3	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	109.0683	2.889	4	109.0683	8.347	4	109.0683	8.347	4	108.7835	1.037	159	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C[5a]-3:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])3(CCHH)	C(CC[5a]3)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C)	C(C[5a]C[5a]S[5a])3(CCHH)	C(CC[5a]3)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C){1|C<4>,1|H<1>}	109.6450	1.383	3	109.6450	1.913	3	109.6450	1.913	3	109.6450	1.913	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:4:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	108.6058	0.863	10	108.6058	0.746	10	108.6058	0.746	10	108.3090	0.907	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:4:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C-4:N[5a]-3:C[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Cu)(C[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|H<1>}	107.2105	0.279	2	107.2105	0.078	2	107.5670	0.668	4	108.3090	0.907	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:4:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C-4:N[5a]-3:C[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Ni)(C[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CCHH)	C(CC[5a]2C[6a])(CCHH)(H)2	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<3>,1|H<1>}	107.9235	1.190	2	107.9235	1.416	2	107.5670	0.668	4	108.3090	0.907	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:4:4:2:	3:3:4:	C[5a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-4:C-2:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(CC3)	C(CC[5a]C[6a]2)(CH3)2(CN)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(CC3)	C(CC[5a]C[6a]2)(CH3)2(CN)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C){2|C<3>}	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:3:4:	4:4:4:4:	4:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:C-4:C-4:C-4:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CC3)	C(CC[5a]2C[6a])(CH3)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CC3)	C(CC[5a]2C[6a])(CH3)3	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	112.3495	0.653	2	112.3495	0.426	2	112.3495	0.426	2	112.3495	0.426	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	3:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH){1|C<4>,1|H<1>}	111.5930	0.000	1	111.5930	0.000	1	111.5930	0.000	1	111.5738	3.219	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	3:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[5a]CH)	C(C[5a]C[5a]O[5a])2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	111.5145	3.105	2	111.5145	9.640	2	111.5145	9.640	2	111.5738	3.219	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	3:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5a]2H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	111.6730	0.000	1	111.6730	0.000	1	111.6730	0.000	1	111.5738	3.219	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	3:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	N[6a]-3:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6a]C[5a])2(CN[6a]HH)(H)	C(N[6a]B[6a]C[6a])(CC[5a]2H)(H)2	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])2(CN[6a]HH)(H)	C(N[6a]B[6a]C[6a])(CC[5a]2H)(H)2	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	111.3670	2.755	2	111.3670	7.589	2	111.3670	7.589	2	111.3688	2.531	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	111.3705	0.056	2	111.3705	0.003	2	111.3705	0.003	2	111.3688	2.531	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	3:4:2:1:	3:2:4:	C[5a]-3:N[6]-3:C-4:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){1|C<4>,1|H<1>}	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:Cl-1:Cl-1:Cl-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C(CC[5a]C[6a]H)(Cl)3	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]CH)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C(CC[5a]C[6a]H)(Cl)3	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]CH){1|C<4>}	112.2930	1.351	2	112.2930	1.824	2	112.2930	1.824	2	111.7760	0.992	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CC[6a]CH)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CC[6a]CH){1|C<3>,1|S<2>}	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	111.7760	0.992	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2: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[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH){1|C<3>,1|N<2>}	111.0570	0.000	1	111.0570	0.000	1	111.0570	0.000	1	111.7760	0.992	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:S[5a]-2: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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CF3)(H)	C(CC[5a]C[6a]H)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	112.9780	0.000	1	112.9780	0.000	1	112.9780	0.000	1	111.8388	2.494	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2: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[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	111.4820	0.072	2	111.4820	0.005	2	111.4820	0.005	2	111.8388	2.494	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a,5a]-3:N[5a]-2: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[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CC[6a]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[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CC[6a]CH){1|C<3>,1|S<2>}	109.9090	0.000	1	109.9090	0.000	1	109.9090	0.000	1	111.8388	2.494	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:N[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(CH3)(H)	C(CC[5a]N[6a]H)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH)	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(CH3)(H)	C(CC[5a]N[6a]H)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH){2|C<3>}	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	111.8388	2.494	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	C[6a]-3:C[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2: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[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]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[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH){1|S<4>}	110.8510	0.000	1	110.8510	0.000	1	110.8510	0.000	1	111.8388	2.494	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	112.0330	0.000	1	112.0330	0.000	1	112.0330	0.000	1	113.4112	5.316	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[5a]C[6a]H)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	110.8870	0.000	1	110.8870	0.000	1	110.8870	0.000	1	113.4112	5.316	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(N[5]C[5]P[5])(CH3)(H)	C(CC[5a]N[5]H)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CN[5]CH)	C(C[5a]C[5a,6a]C[5a])(N[5]C[5]P[5])(CH3)(H)	C(CC[5a]N[5]H)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CN[5]CH){1|H<1>,2|C<3>}	115.3625	0.248	2	115.3625	0.062	2	115.3625	0.062	2	113.4112	5.316	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a,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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CC[6a]CH){1|H<1>,5|C<3>}	109.7450	0.255	2	109.7450	0.065	2	109.7450	0.065	2	110.1517	0.529	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHO)(H)	C(CC[5a]C[6a]H)(OH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]CH)	110.9650	0.000	1	110.9650	0.000	1	110.9650	0.000	1	110.1517	0.529	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(CC[5a]CH)(CCH)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH)	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C(CC[5a]CH)(CCH)(H)2	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH){2|C<3>}	113.7820	0.000	1	113.7820	0.000	1	113.7820	0.000	1	111.4005	3.372	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	109.6360	0.000	1	109.6360	0.000	1	109.9185	0.160	2	111.4005	3.372	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	110.2010	0.000	1	110.2010	0.000	1	109.9185	0.160	2	111.4005	3.372	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C(CC[5a]HN)(CCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C(CC[5a]HN)(CCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	109.3960	0.000	1	109.3960	0.000	1	109.3960	0.000	1	111.4005	3.372	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C(CC[5a]HN)(CC[6a]N)(H)2	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C(CC[5a]HN)(CC[6a]N)(H)2	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN){1|Cl<1>}	111.7750	0.000	1	111.7750	0.000	1	111.7750	0.000	1	111.4005	3.372	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(CCHH)(H)	C(CC[5a]N[5]H)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]CH)	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(CCHH)(H)	C(CC[5a]N[5]H)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]CH){2|H<1>}	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	111.4005	3.372	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	C[6a]-3:C[5a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:S[5a]-2: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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	112.4235	2.665	2	112.4235	7.103	2	112.4235	7.103	2	111.4005	3.372	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	112.2040	0.071	2	112.2040	0.005	2	112.2040	0.005	2	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	111.0900	0.652	2	111.0900	0.425	2	111.0900	0.425	2	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]CH){2|C<3>}	108.8900	0.421	2	108.8900	0.178	2	108.8900	0.178	2	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	112.2420	0.000	1	112.2420	0.000	1	111.4240	0.703	3	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	111.4640	0.000	1	111.4640	0.000	1	111.4240	0.703	3	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH){2|H<1>,4|C<3>}	110.5660	0.000	1	110.5660	0.000	1	111.4240	0.703	3	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]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[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	115.3590	0.000	1	115.3590	0.000	1	115.3590	0.000	1	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	111.4705	1.694	2	111.4705	2.868	2	111.2328	0.821	8	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	112.0610	0.000	1	112.0610	0.000	1	111.2328	0.821	8	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	111.5170	0.000	1	111.5170	0.000	1	111.2328	0.821	8	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	110.8760	0.000	1	110.8760	0.000	1	111.2328	0.821	8	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	111.4770	0.000	1	111.4770	0.000	1	111.2328	0.821	8	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]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[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH){2|C<4>}	109.8940	0.000	1	109.8940	0.000	1	111.2328	0.821	8	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	111.0960	0.000	1	111.0960	0.000	1	111.2328	0.821	8	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	114.0260	0.000	1	114.0260	0.000	1	114.0260	0.000	1	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CC[6a]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[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CC[6a]CH){1|C<4>,1|H<1>,3|C<3>}	111.7900	0.000	1	111.7900	0.000	1	111.7900	0.000	1	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	109.2650	2.568	2	109.2650	6.596	2	111.6048	4.820	13	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH){2|H<1>,4|C<3>}	113.0503	0.259	4	113.0503	0.067	4	111.6048	4.820	13	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CC[6a]CH){2|C<3>,2|H<1>}	113.3740	0.000	1	113.3740	0.000	1	111.6048	4.820	13	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	109.5610	1.198	2	109.5610	1.435	2	111.6048	4.820	13	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	111.6717	2.981	3	111.6717	8.884	3	111.6048	4.820	13	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]CH){1|H<1>,3|C<3>}	112.6200	0.000	1	112.6200	0.000	1	111.6048	4.820	13	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	114.2520	0.410	2	112.9963	4.814	3	112.9963	4.814	3	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C(CC[5a]C[6a]H)(NOO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){2|C<3>}	110.4850	0.000	1	112.9963	4.814	3	112.9963	4.814	3	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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:	N[5a]-3:C[5a]-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[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]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[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	110.9980	0.000	1	110.9980	0.000	1	110.9980	0.000	1	111.6297	3.206	38	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	113.6990	0.000	1	113.6990	0.000	1	113.6990	0.000	1	113.6990	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:3:1:	2:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	N[5a]-2:O[5a]-2: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[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]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[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]CH){1|C<4>,1|N<3>}	111.0760	0.000	1	111.0760	0.000	1	111.0760	0.000	1	111.0760	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)2(CCCH)(H)	C(CC[5a]2H)(COO)2(H)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CC[5a]CH)	C(C[5a]N[5a]2)2(CCCH)(H)	C(CC[5a]2H)(COO)2(H)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CC[5a]CH){2|H<1>}	109.8830	0.279	2	109.8830	0.078	2	109.8830	0.078	2	110.6562	0.824	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:3:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-3:H-1:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	111.4600	0.000	1	111.4600	0.000	1	111.4600	0.000	1	110.6562	0.824	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:3:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]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[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]CH){2|H<1>}	111.3990	0.000	1	111.3990	0.000	1	111.3990	0.000	1	110.6562	0.824	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH){1|C<3>}	112.3530	0.000	1	112.3530	0.000	1	112.3530	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	111.5240	0.000	1	111.5240	0.000	1	111.5240	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){1|H<1>,1|S<4>,2|C<3>}	112.8340	0.000	1	112.8340	0.000	1	112.8340	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(CCO)2(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]CH){1|C<3>}	109.0920	0.000	1	109.0920	0.000	1	109.5360	0.485	3	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C(CC[5a]C[6a]H)(COO)2(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>,1|H<1>}	109.7580	0.822	2	109.7580	0.675	2	109.5360	0.485	3	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-3: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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>}	110.7920	2.509	2	110.7920	6.294	2	110.7920	6.294	2	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	110.5410	0.000	1	110.5410	0.000	1	110.5410	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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:	N[5a,6]-3:C[5a]-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[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]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[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	111.4090	0.000	1	111.4090	0.000	1	111.4090	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	112.1820	0.000	1	112.1820	0.000	1	112.1820	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	111.6840	0.000	1	111.6840	0.000	1	111.6840	0.000	1	111.0709	1.789	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:3:2:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH){1|C<3>,1|H<1>}	110.9540	0.000	1	110.9540	0.000	1	110.9540	0.000	1	110.9540	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	112.2725	1.013	2	112.2725	1.027	2	112.2725	1.027	2	112.2725	1.027	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:4:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	110.3300	0.000	1	110.3300	0.000	1	109.9150	0.344	2	110.2710	0.552	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:4:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH){1|C<3>,1|H<1>}	109.5000	0.000	1	109.5000	0.000	1	109.9150	0.344	2	110.2710	0.552	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:4:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C[5a]-3:S[5a]-2: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[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]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[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH){1|C<3>}	110.9830	0.000	1	110.9830	0.000	1	110.9830	0.000	1	110.2710	0.552	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]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[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH){2|H<1>}	110.8610	0.000	1	110.8610	0.000	1	110.8610	0.000	1	110.8610	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:3:4:4:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-4:C-4:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]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[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	110.4880	0.000	1	110.4880	0.000	1	110.4880	0.000	1	110.4880	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C(C[5a]C[5a,6]S[5a])2(CCHH)(H)	C(CC[5a]2H)(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]CH)	C(C[5a]C[5a,6]S[5a])2(CCHH)(H)	C(CC[5a]2H)(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]CH){1|C<4>,1|I<1>,1|O<2>}	112.1325	2.531	2	112.1325	6.405	2	112.1325	6.405	2	111.8689	1.868	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)2(CCHH)(H)	C(CC[5a]2H)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH)	C(C[5a]N[5a]2)2(CCHH)(H)	C(CC[5a]2H)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	112.0330	1.063	2	112.0330	1.131	2	112.0330	1.131	2	111.8689	1.868	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2: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[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]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[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH){1|S<4>}	109.5810	0.000	1	109.5810	0.000	1	109.5810	0.000	1	111.8689	1.868	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2: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[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]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[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]CH){1|H<1>,1|O<1>}	112.2620	0.000	1	112.2620	0.000	1	112.2620	0.000	1	111.8689	1.868	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C(CC[5a]HN)(CCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C(CC[5a]HN)(CCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	111.3590	0.110	2	111.3590	0.012	2	111.3590	0.012	2	111.8689	1.868	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C(CC[5a]HN)(CCHO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C(CC[5a]HN)(CCHO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN){2|H<1>}	112.0080	1.348	2	112.0080	1.816	2	112.0080	1.816	2	111.8689	1.868	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:N[6]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CCHH)(H)	C(CC[5a]N[6]H)(CC3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CCHH)(H)	C(CC[5a]N[6]H)(CC3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){2|H<1>}	113.6500	0.000	1	113.6500	0.000	1	113.6500	0.000	1	111.8689	1.868	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	110.6670	0.000	1	110.6670	0.000	1	111.4967	1.072	3	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C(CC[5a]2H)(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C(CC[5a]2H)(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH){2|C<3>,2|H<1>}	112.6570	0.000	1	112.6570	0.000	1	111.4967	1.072	3	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C(CC[5a]2H)(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C(CC[5a]2H)(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){2|C<3>,2|H<1>}	111.1660	0.000	1	111.1660	0.000	1	111.4967	1.072	3	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C(CC[5a]2H)(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	111.6690	0.000	1	111.6690	0.000	1	112.4016	0.904	5	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C(CC[5a]2H)(CClHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH)	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C(CC[5a]2H)(CClHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH){1|C<3>,1|C<4>}	112.0620	0.755	2	112.0620	0.570	2	112.4016	0.904	5	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C(CC[5a]2H)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C(CC[5a]2H)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	113.1075	1.132	2	113.1075	1.282	2	112.4016	0.904	5	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|Si<4>,1|H<1>,2|C<3>}	110.6480	0.000	1	110.6480	0.000	1	111.4565	1.307	2	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CC[6a]CH){2|C<3>,2|H<1>}	112.2650	0.000	1	112.2650	0.000	1	111.4565	1.307	2	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C(CC[5a]C[6a]H)(CCHO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	108.1440	0.000	1	108.1440	0.000	1	108.1440	0.000	1	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	114.4705	0.346	2	114.4705	0.120	2	114.4705	0.120	2	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:N-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	C(CC[5a]HN)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN)	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	C(CC[5a]HN)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN){2|C<3>}	110.4180	0.000	1	110.4180	0.000	1	110.4180	0.000	1	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	114.9920	0.000	1	114.9920	0.000	1	114.9920	0.000	1	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	114.4520	0.000	1	114.4520	0.000	1	114.4520	0.000	1	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C[5a]-3:C-4:H-1:	C-4:C[6]-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]N[5a]H)(C[6]C[6]2H)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]N[5a]H)(C[6]C[6]2H)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH){2|C<3>}	114.9205	0.078	2	114.9205	0.006	2	114.9205	0.006	2	112.5666	3.834	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]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[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	110.0520	0.000	1	110.0520	0.000	1	110.0520	0.000	1	110.0520	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHN)(H)	C(CC[5a]C[6a]H)(CH3)(NOO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]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[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH){2|H<1>}	115.7580	0.000	1	115.7580	0.000	1	114.2285	4.679	2	114.2285	4.679	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	112.6990	0.000	1	112.6990	0.000	1	114.2285	4.679	2	114.2285	4.679	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:1:	4:4:4:4:	3:2:4:	C[5a]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(N[5]C[5]2)(CC3)(H)	C(CC[5a]N[5]H)(CH3)3	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CN[5]CH)	C(C[5a]N[5a]2)(N[5]C[5]2)(CC3)(H)	C(CC[5a]N[5]H)(CH3)3	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CN[5]CH){1|H<1>,2|C<4>}	116.2820	0.000	1	116.2820	0.000	1	116.2820	0.000	1	116.2820	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:2:	3:4:4:4:	3:2:4:	C[5a]-3:C[5a]-3:C-4:O-2:	C[5a]-3:C-4:C-4:C-4:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)2(CC[5a]CC)(OC)	C(C[5a]C[5a]N[5a])(CC[5a]2O)(CH3)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]CO)	C(C[5a]N[5a]2)2(CC[5a]CC)(OC)	C(C[5a]C[5a]N[5a])(CC[5a]2O)(CH3)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]CO){2|H<1>}	111.0550	0.630	4	111.0550	0.397	4	111.0550	0.397	4	111.0550	0.397	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:2:	4:1:1:1:	2:2:4:	C[5a]-3:C[5a]-3:C-4:O-2:	C-4:F-1:F-1:F-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C(CC[5a]2O)(F)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C(CC[5a]2O)(F)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.7009	0.666	17	109.7009	0.444	17	109.7009	0.444	17	109.9557	1.458	21	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:2:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:O-2:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C(CC[5a]2O)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C(CC[5a]2O)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CO){2|C<3>,2|H<1>}	111.5320	0.000	1	111.5320	0.000	1	111.5320	0.000	1	109.9557	1.458	21	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	107.8300	0.000	1	107.8300	0.000	1	107.8300	0.000	1	109.9557	1.458	21	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	C(CC[5a]C[6a]O)(Br)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO){1|H<1>}	113.4080	0.000	1	113.4080	0.000	1	113.4080	0.000	1	109.9557	1.458	21	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO){2|C<3>,2|H<1>}	111.3840	0.000	1	111.3840	0.000	1	111.3840	0.000	1	109.9557	1.458	21	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:2:	4:2:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:N-2:	C-4:O-2:H-1:H-1:	C[5a]-3:O[5a]-2: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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CN){1|H<1>,1|O<2>}	107.4530	0.000	1	107.4530	0.000	1	107.4530	0.000	1	107.4530	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS){2|H<1>}	110.7615	0.327	2	110.7615	0.107	2	110.7615	0.107	2	110.7615	0.107	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:2:	4:4:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2: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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CO){2|H<1>}	110.9580	2.517	2	110.9580	6.337	2	110.9580	6.337	2	110.9580	6.337	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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]-3:N[5a]-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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]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[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CO){2|C<3>}	112.9100	0.000	1	112.9100	0.000	1	112.9100	0.000	1	112.9100	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:3:	4:1:1:1:	2:2:4:	C[5a]-3:C[5a]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C(CC[5a]2N)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C(CC[5a]2N)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN){2|C<3>}	108.0110	0.000	1	108.0110	0.000	1	108.0110	0.000	1	108.0110	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:3:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C(CC[5a]2N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C(CC[5a]2N)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN){2|H<1>}	111.1300	0.000	1	111.1300	0.000	1	111.1300	0.000	1	111.1300	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.1623	1.425	6	110.2406	2.026	8	110.2406	2.026	8	110.4467	1.785	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	110.4755	1.969	2	110.2406	2.026	8	110.2406	2.026	8	110.4467	1.785	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN){1|C<4>,1|H<1>,2|C<3>}	111.2710	0.423	2	111.2710	0.179	2	111.2710	0.179	2	110.4467	1.785	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	106.5765	0.476	2	106.5765	0.226	2	107.5863	3.173	3	107.9067	2.526	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	109.6060	0.000	1	109.6060	0.000	1	107.5863	3.173	3	107.9067	2.526	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:C[5a]-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[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C(CC[5a]C[6a]C)(NOO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CC){1|C<3>,1|H<1>}	108.8680	0.000	1	108.8680	0.000	1	108.8680	0.000	1	107.9067	2.526	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){1|C<4>,1|H<1>,2|C<3>}	111.3470	0.000	1	111.3470	0.000	1	111.3470	0.000	1	111.3470	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN){2|C<3>,2|H<1>}	108.5390	0.000	1	108.5390	0.000	1	108.5390	0.000	1	108.5390	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	3:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CN[5a]HH)(CH3)	C(N[5a]C[5a]N[5a])(CC[5a]2C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CN[5a]HH)(CH3)	C(N[5a]C[5a]N[5a])(CC[5a]2C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	108.6593	1.589	4	108.6593	2.524	4	108.6593	2.524	4	108.6593	2.524	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CC)	C(C[5a]N[5a]S[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CC){2|C<3>}	110.1425	1.365	8	110.1425	1.864	8	110.1425	1.864	8	110.1425	1.864	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5a]-3:S[5a]-2:C-4:	C(C[5a]C[5,5a]S[5a])(C[5a]C[5a]N[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5,5a]S[5a])(C[5a]C[5a]N[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CC[5a]CC){2|H<1>,3|C<4>}	110.6908	0.967	4	110.6908	0.935	4	110.6908	0.935	4	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	109.2372	1.244	12	109.2372	1.548	12	109.2540	0.828	31	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])2(CCHH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]O[5a])2(CCHH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	108.6915	0.527	2	108.6915	0.278	2	109.2540	0.828	31	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]O[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	109.1312	0.206	13	109.3320	0.424	17	109.2540	0.828	31	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]O[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|Se<3>,1|H<1>}	109.9845	1.162	4	109.3320	0.424	17	109.2540	0.828	31	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	109.9614	0.828	52	109.9614	0.685	52	109.9614	0.685	52	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C[6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2: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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CC)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CC){1|Pt<4>,1|C<3>}	109.3450	0.240	2	109.3450	0.058	2	109.3450	0.058	2	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:N[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(CH3)2	C(CC[5a]N[5a]C)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]CC)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(CH3)2	C(CC[5a]N[5a]C)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]CC){1|C<4>}	110.8071	0.796	10	110.8071	0.633	10	110.8071	0.633	10	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]S[5a])(C[5a]N[5a]2)(CH3)2	C(CC[5a]N[5a]C)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5a]CC)	C(N[5a]C[5a]S[5a])(C[5a]N[5a]2)(CH3)2	C(CC[5a]N[5a]C)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5a]CC){2|C<3>}	109.6746	0.576	7	109.6746	0.332	7	109.6746	0.332	7	109.8312	0.901	106	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	109.9100	0.850	4	109.6383	0.910	50	109.4494	0.951	72	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	109.6147	0.967	46	109.6383	0.910	50	109.4494	0.951	72	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	109.5035	0.042	2	109.5035	0.002	2	109.4494	0.951	72	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	108.4760	0.635	4	108.9718	0.873	20	109.4494	0.951	72	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	109.0957	0.971	16	108.9718	0.873	20	109.4494	0.951	72	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	109.1762	1.020	8	109.1762	1.040	8	110.3505	1.283	80	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	108.2610	2.045	6	108.2610	4.180	6	110.3505	1.283	80	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.7470	1.071	6	110.7470	1.147	6	110.3505	1.283	80	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.0306	0.369	8	110.0306	0.136	8	110.3505	1.283	80	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.7757	0.595	52	110.7757	0.354	52	110.3505	1.283	80	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC){1|H<1>,1|S<4>,2|C<3>}	107.0540	0.000	1	109.7172	5.947	6	109.7172	5.947	6	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC){2|C<3>,2|H<1>}	110.2498	2.303	5	109.7172	5.947	6	109.7172	5.947	6	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5a]-3:N[5a]-3:C-4:	C(C[5a]C[5,5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5,5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>,1|S<2>}	109.5217	0.599	16	109.5217	0.359	16	109.5217	0.359	16	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	C(C[5a]C[5a]2)2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|Co<6>,1|C<3>}	109.7344	0.922	5	109.6915	0.952	11	109.6354	2.268	19	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	C(C[5a]C[5a]2)2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|Fe<6>,1|C<3>}	109.6558	1.105	6	109.6915	0.952	11	109.6354	2.268	19	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]CC)	C(C[5a]C[5a]2)2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]CC){1|C<3>,1|C<4>}	109.3353	3.182	4	109.3353	10.128	4	109.6354	2.268	19	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.7810	0.386	4	109.7810	0.149	4	109.6354	2.268	19	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5,5a]S[5a])(C[5a]C[5a]N[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5,5a]S[5a])(C[5a]C[5a]N[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.2113	0.319	3	109.2113	0.102	3	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	108.5125	0.405	4	108.5125	0.164	4	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	110.3563	0.611	4	109.7631	0.770	12	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.4665	0.866	8	109.7631	0.770	12	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.5916	0.547	49	109.5916	0.299	49	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	108.8142	0.754	51	108.8247	0.550	53	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	109.0905	0.148	2	108.8247	0.550	53	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	110.6670	0.023	2	110.6670	0.001	2	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>}	110.5465	0.337	2	109.4197	0.951	674	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.5486	1.028	74	109.4197	0.951	674	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.4033	0.973	590	109.4197	0.951	674	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	109.1621	0.252	8	109.4197	0.951	674	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CHHO)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CHHO)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.7005	0.114	2	109.7005	0.013	2	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CN[5a]HH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CN[5a]HH)(CH3)	C(CC[5a]2C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.8047	1.544	4	109.8047	2.383	4	109.3965	0.907	803	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]N[5a,6]C[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	108.7995	2.394	2	108.7995	5.729	2	108.7995	5.729	2	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.5257	0.772	39	109.5257	0.596	39	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.0015	0.220	4	109.0015	0.049	4	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	108.8908	1.055	12	108.8908	1.114	12	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	108.3870	1.378	20	108.3870	1.898	20	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.3837	1.486	12	109.3837	2.207	12	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.7615	0.839	4	109.7615	0.704	4	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	108.4360	1.185	8	108.4360	1.404	8	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CH3)2	C(CC[5a]2C)(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.6500	1.509	8	109.6500	2.277	8	109.1428	1.411	107	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(CH3)2	C(CC[5a]C[6]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[6]CC)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(CH3)2	C(CC[5a]C[6]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[6]CC){2|H<1>}	110.0658	1.111	4	110.0658	1.234	4	110.0658	1.234	4	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	110.5305	2.097	6	110.5305	4.396	6	110.5305	4.396	6	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){1|H<1>,3|C<3>}	107.9040	0.000	1	107.9040	0.000	1	107.9040	0.000	1	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	108.9057	1.766	4	108.9057	3.118	4	108.9057	3.118	4	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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:	N[5a]-3:C[5a]-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[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	109.7630	1.655	4	109.7630	2.738	4	109.6833	2.385	8	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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:	N[5a]-3:C[5a]-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[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)2	C(CC[5a]C[6a]C)(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]CC){1|C<3>,1|H<1>}	109.6035	1.676	4	109.6035	2.810	4	109.6833	2.385	8	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a]-3:N[5a]-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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	108.1107	2.636	4	108.1107	6.949	4	108.1107	6.949	4	109.4525	1.149	1132	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:1:1:1:	4:3:3:	C[5a]-3:C[5a]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-3:	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)(CH3)	C(CC[5a]2C[5])(H)3	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)(CH3)	C(CC[5a]2C[5])(H)3	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	107.9408	1.418	4	107.9408	2.010	4	107.9408	2.010	4	107.9408	2.010	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:2:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CHHO)(CH3)	C(CC[5a]2C)(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CHHO)(CH3)	C(CC[5a]2C)(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.1990	3.623	2	109.1990	13.128	2	109.1990	13.128	2	109.1990	13.128	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:3:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)2(CCHH)2	C(CC[5a]2C)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]CC)	C(C[5a]N[5a]2)2(CCHH)2	C(CC[5a]2C)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]CC)	109.7242	0.806	4	109.7242	0.650	4	109.7242	0.650	4	109.7242	0.650	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC){1|H<1>,1|S<4>,2|C<3>}	112.7690	0.000	1	109.9595	6.438	6	109.9595	6.438	6	109.2925	4.430	15	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])2(CHHN)(CF3)	C(CC[5a]2C)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC){2|C<3>,2|H<1>}	109.3976	2.383	5	109.9595	6.438	6	109.9595	6.438	6	109.2925	4.430	15	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	106.8500	0.392	2	106.8500	0.153	2	108.8479	3.173	9	109.2925	4.430	15	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	109.7277	1.480	6	109.7277	2.191	6	108.8479	3.173	9	109.2925	4.430	15	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){1|H<1>,3|C<3>}	107.5650	0.000	1	107.5650	0.000	1	108.8479	3.173	9	109.2925	4.430	15	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]O[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	109.0185	2.931	2	109.0185	8.591	2	108.6081	0.812	33	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]O[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	108.5816	0.753	31	108.5816	0.567	31	108.6081	0.812	33	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	109.0190	0.714	2	109.2660	0.875	43	109.2682	0.798	54	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	109.2594	0.971	39	109.2660	0.875	43	109.2682	0.798	54	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){2|H<1>}	109.6430	0.054	2	109.2660	0.875	43	109.2682	0.798	54	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	108.6385	0.501	2	109.2765	0.557	11	109.2682	0.798	54	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	109.1693	0.466	7	109.2765	0.557	11	109.2682	0.798	54	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C(C[5a]C[5a]S[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){2|H<1>}	110.2900	1.031	2	109.2765	0.557	11	109.2682	0.798	54	109.0178	0.898	87	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)(CH3)	C(CC[5a]C[5]C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.3945	0.600	2	110.3945	0.360	2	110.3945	0.360	2	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.0680	1.445	31	109.1526	2.086	33	109.0693	1.138	141	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	110.4640	0.709	2	109.1526	2.086	33	109.0693	1.138	141	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)(CH3)	C(CC[5a]2C)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.6239	1.459	20	109.6239	2.128	20	109.0693	1.138	141	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.1165	0.777	10	108.9121	0.500	88	109.0693	1.138	141	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	109.0312	0.741	38	108.9121	0.500	88	109.0693	1.138	141	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|H<1>,1|N<2>}	108.7478	0.635	40	108.9121	0.500	88	109.0693	1.138	141	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	108.7540	0.982	20	108.7540	0.965	20	108.9436	1.579	79	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.7744	1.438	8	109.7744	2.067	8	108.9436	1.579	79	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	108.8166	1.326	43	108.8166	1.757	43	108.9436	1.579	79	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:3:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C[5a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]N[5a])2(CCHH)2	C(CC[5a]2C)(CH3)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	109.2700	1.120	8	109.2700	1.254	8	108.9436	1.579	79	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	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[5a,6a]-3:C[5a]-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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	110.2625	1.606	2	110.2625	2.579	2	110.2625	2.579	2	109.0475	1.313	224	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:3:4:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	111.6960	0.000	1	111.6960	0.000	1	111.6960	0.000	1	111.6960	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	113.3920	0.000	1	113.3920	0.000	1	113.3920	0.000	1	113.3920	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:3:4:3:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|H<1>}	117.3840	0.803	2	117.3840	0.645	2	117.3840	0.645	2	117.3840	0.645	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-4:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CC[5a]HH)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	115.7720	0.000	1	115.7720	0.000	1	115.7720	0.000	1	115.7720	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	2:2:4:	C[5a]-3:C-4:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH){2|C<3>}	113.1850	0.000	1	113.1850	0.000	1	113.1850	0.000	1	113.1850	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|H<1>}	112.3750	0.000	1	112.3750	0.000	1	112.3750	0.000	1	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	112.6335	0.716	2	112.6335	0.513	2	112.6335	0.513	2	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(C[5a]C[5a,6a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){2|C<3>,2|H<1>}	115.2010	0.000	1	115.2010	0.000	1	115.2010	0.000	1	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	113.1070	0.243	2	112.3010	1.978	3	112.0922	1.493	4	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	110.6890	0.000	1	112.3010	1.978	3	112.0922	1.493	4	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCHH){1|C<4>}	111.4660	0.000	1	111.4660	0.000	1	112.0922	1.493	4	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	113.6857	2.364	3	113.2838	3.157	5	113.5612	2.987	6	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|O<2>,2|C<3>}	113.0300	0.000	1	113.2838	3.157	5	113.5612	2.987	6	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|S<1>,2|C<3>}	112.3320	0.000	1	113.2838	3.157	5	113.5612	2.987	6	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	114.9480	0.000	1	114.9480	0.000	1	113.5612	2.987	6	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]N[5a])(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]N[5a])(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	112.8896	2.212	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	112.8660	0.000	1	112.8660	0.000	1	113.8571	2.746	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	111.1560	0.938	2	111.1560	0.879	2	113.8571	2.746	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	114.6562	0.918	8	114.6562	0.843	8	113.8571	2.746	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5,5a]-3:N[5a]-3:C-4:	C(C[5a]C[5,5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5,5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	112.6820	0.000	1	112.6820	0.000	1	112.6820	0.000	1	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>}	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]N[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]N[6a]2)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	113.3400	0.000	1	113.3400	0.000	1	113.3400	0.000	1	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	C(C[5a]N[5a,6]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	114.1020	0.000	1	114.1020	0.000	1	114.1020	0.000	1	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){2|C<3>,2|N<2>}	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	111.9100	0.000	1	113.1560	1.630	3	112.8131	0.832	10	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	113.7790	0.964	2	113.1560	1.630	3	112.8131	0.832	10	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	113.8900	0.000	1	113.5840	0.187	2	112.8131	0.832	10	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	113.2780	0.000	1	113.5840	0.187	2	112.8131	0.832	10	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	111.6440	0.000	1	112.2990	0.295	5	112.8131	0.832	10	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	112.4627	0.464	4	112.2990	0.295	5	112.8131	0.832	10	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6,6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){1|C<4>,3|C<3>,3|H<1>}	114.4160	0.000	1	115.4627	4.811	15	115.4627	4.811	15	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6,6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<3>,2|C<4>,3|H<1>}	115.8200	0.678	4	115.4627	4.811	15	115.4627	4.811	15	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6,6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<3>,2|H<1>,3|C<4>}	114.4892	3.109	5	115.4627	4.811	15	115.4627	4.811	15	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6,6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<4>,2|H<1>,3|C<3>}	116.3598	2.058	5	115.4627	4.811	15	115.4627	4.811	15	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[5,6]C[6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[5,6]C[6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	113.8060	0.000	1	113.8495	0.004	2	111.6102	1.571	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[5,6]C[6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[5,6]C[6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	113.8930	0.000	1	113.8495	0.004	2	111.6102	1.571	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6,6]C[6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6,6]C[6])(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){2|C<4>,2|H<1>,3|C<3>}	110.7653	0.449	6	110.7653	0.201	6	111.6102	1.571	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	111.6055	0.162	2	111.6055	0.026	2	111.6102	1.571	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,3|C<3>,3|H<1>}	112.2100	0.000	1	112.2100	0.000	1	111.6102	1.571	11	113.5493	4.512	53	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:2:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	C(C[5a]N[5a]S[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	112.9750	0.000	1	112.9750	0.000	1	112.9750	0.000	1	112.9750	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(OH)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	113.9310	0.000	1	113.9310	0.000	1	113.9310	0.000	1	113.9310	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	114.6715	3.023	2	114.6715	9.138	2	114.6715	9.138	2	114.6715	9.138	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	116.1465	1.664	2	116.1465	2.768	2	116.1465	2.768	2	114.3370	6.756	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CN[6a]CH)(H)2	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CN[6a]CH)(H)2	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	112.5275	2.098	2	112.5275	4.402	2	112.5275	4.402	2	114.3370	6.756	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	114.5920	0.588	2	114.5920	0.346	2	114.5920	0.346	2	112.5420	3.593	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	112.8020	0.000	1	112.8020	0.000	1	112.8020	0.000	1	112.5420	3.593	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5]CH)(H)2	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.2060	0.000	1	113.2060	0.000	1	113.2060	0.000	1	112.5420	3.593	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	111.1445	2.123	2	111.1445	4.509	2	111.1445	4.509	2	112.5420	3.593	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.0070	0.000	1	113.0070	0.000	1	111.4275	4.990	2	112.5420	3.593	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,2|H<1>,4|C<3>}	109.8480	0.000	1	109.8480	0.000	1	111.4275	4.990	2	112.5420	3.593	8	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:3:2:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:O-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	113.7400	0.000	1	113.7400	0.000	1	113.7400	0.000	1	113.7400	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.5650	0.148	2	112.5650	0.022	2	112.5650	0.022	2	112.5650	0.022	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	3:4:4:3:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	118.8810	0.000	1	118.8810	0.000	1	118.8810	0.000	1	118.8810	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]O[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH){2|C<3>}	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	113.4134	1.686	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a])2(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a])2(CCHH){1|Pt<4>}	112.9070	0.000	1	112.9070	0.000	1	112.9070	0.000	1	113.4134	1.686	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	113.3470	0.000	1	113.3470	0.000	1	113.4179	2.168	7	113.4134	1.686	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	112.8830	0.000	1	112.8830	0.000	1	113.4179	2.168	7	113.4134	1.686	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<2>}	114.2630	1.829	2	113.5390	3.161	5	113.4179	2.168	7	113.4134	1.686	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	113.0563	1.943	3	113.5390	3.161	5	113.4179	2.168	7	113.4134	1.686	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF)	C(C[5a]C[5a,6a]N[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF){1|F<1>,1|H<1>,2|C<3>}	113.8340	0.313	2	113.8340	0.098	2	113.8340	0.098	2	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:F-1:F-1:	C-4:F-1:F-1:F-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCFF)	C(C[5a]C[5a]O[5a])(CF3)(F)2	C(CC[5a]FF)(F)3	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCFF){2|C<3>}	120.8060	0.000	1	120.8060	0.000	1	120.8060	0.000	1	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH){2|C<3>}	112.3820	0.000	1	112.3820	0.000	1	112.3820	0.000	1	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){2|C<3>}	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5a]-3:S[5a]-2:C-4:	C(C[5a]C[5,5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CCHH)	C(C[5a]C[5,5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CCHH){1|O<2>,2|C<3>,2|H<1>}	113.7905	0.984	2	113.7905	0.967	2	113.7905	0.967	2	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|O<2>}	116.5090	0.000	1	116.5090	0.000	1	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	111.8850	0.000	1	111.8850	0.000	1	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	116.4190	0.000	1	116.4190	0.000	1	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	114.1880	0.539	2	114.1880	0.290	2	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH){1|C<4>}	109.7100	0.000	1	109.7100	0.000	1	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|C<4>,1|O<2>}	114.2955	0.838	2	114.2955	0.702	2	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	115.3880	0.214	2	115.3880	0.046	2	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH){1|C<3>}	111.4055	0.080	2	111.4055	0.006	2	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	113.3120	0.000	1	113.3120	0.000	1	113.7222	4.425	13	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]P[6])(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]P[6])(O[5a]C[5a,6a])(CCHH){1|O<1>,2|C<3>,2|O<2>}	113.9120	0.000	1	113.9120	0.000	1	114.2803	2.226	3	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	113.0070	0.000	1	113.0070	0.000	1	114.2803	2.226	3	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>,2|C<4>}	115.9220	0.000	1	115.9220	0.000	1	114.2803	2.226	3	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHH){1|C<4>,3|C<3>}	118.4300	3.528	2	118.4300	12.450	2	114.4866	3.713	21	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	114.1420	0.000	1	114.1420	0.000	1	114.4866	3.713	21	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.9128	0.527	4	113.9128	0.278	4	114.4866	3.713	21	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	115.3960	1.368	3	114.1118	2.037	14	114.4866	3.713	21	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<2>}	113.2790	0.000	1	114.1118	2.037	14	114.4866	3.713	21	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	113.8098	1.341	10	114.1118	2.037	14	114.4866	3.713	21	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a,5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a,5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	113.0520	1.168	2	113.0520	1.365	2	113.0520	1.365	2	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C(C[5a]N[5a,6]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a,6]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	113.3360	0.000	1	113.3360	0.000	1	113.3360	0.000	1	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	113.8485	0.561	4	113.8485	0.314	4	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){2|H<1>}	113.5300	0.107	2	113.5300	0.012	2	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	113.4840	0.072	2	113.4840	0.005	2	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	113.3060	0.000	1	113.3060	0.000	1	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CCHH){2|C<4>}	113.6930	1.660	2	113.6930	2.757	2	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|O<1>}	112.0520	0.000	1	112.5450	0.455	9	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<4>}	112.6066	0.693	8	112.5450	0.455	9	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<4>,2|C<3>}	113.5247	1.003	4	113.5247	1.005	4	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH){2|H<1>}	112.6630	0.000	1	112.6630	0.000	1	113.1912	0.729	25	113.8371	3.161	72	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	112.9600	0.082	2	112.9600	0.007	2	112.9600	0.007	2	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	N[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6a]C[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]N[5a,6a]C[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	113.7750	0.000	1	113.7750	0.000	1	113.7750	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){3|C<3>}	113.7580	0.000	1	113.7580	0.000	1	114.0195	0.137	2	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CF3)(H)2	C(CC[5a]HH)(F)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){2|C<3>}	114.2810	0.000	1	114.2810	0.000	1	114.0195	0.137	2	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C(C[5a]C[5,5a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5,5a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CCHH){1|C<3>,1|S<2>}	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	113.9270	0.000	1	113.9270	0.000	1	112.8160	1.183	53	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,3|C<3>}	113.4365	1.297	6	113.0023	0.998	38	112.8160	1.183	53	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|H<1>,1|P<6>,2|C<3>}	113.0238	0.988	16	113.0023	0.998	38	112.8160	1.183	53	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|In<5>,1|H<1>,2|C<3>}	112.8179	0.901	16	113.0023	0.998	38	112.8160	1.183	53	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,1|C<3>,1|N<2>}	111.9072	0.939	11	111.9072	0.882	11	112.8160	1.183	53	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	114.1340	0.099	2	113.4180	1.543	3	112.8160	1.183	53	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	111.9860	0.000	1	113.4180	1.543	3	112.8160	1.183	53	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(CCHH)	C(C[5a]C[5a,6]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(CCHH){1|N<2>,1|N<3>,2|C<4>,2|H<1>}	112.6280	0.000	1	112.6280	0.000	1	112.6280	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C(C[5a]C[5a,6a]C[5,5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5,5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH){2|C<3>,2|H<1>,3|C<4>}	113.9220	0.000	1	113.9220	0.000	1	113.9220	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	114.2550	0.000	1	114.2550	0.000	1	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,5|C<3>}	112.0240	0.000	1	112.0240	0.000	1	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	113.7620	0.000	1	113.7620	0.000	1	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	113.6910	1.041	2	113.6910	1.083	2	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	116.3010	0.000	1	116.3010	0.000	1	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|N<2>,1|N<3>,1|O<1>}	113.2215	0.689	2	112.9370	0.480	3	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|N<2>,1|O<1>,1|O<2>}	112.3680	0.000	1	112.9370	0.480	3	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	113.5545	0.490	2	113.5545	0.240	2	113.6040	1.386	11	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a,6a]-3:C-4:	C(C[5a]C[5a,6a]N[5a,6a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH)	C(C[5a]C[5a,6a]N[5a,6a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	114.7820	0.000	1	114.7820	0.000	1	114.7820	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(CCHH){1|Si<6>,1|C<3>}	111.9600	0.908	2	111.9600	0.824	2	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|B<4>,1|C<3>}	112.8461	0.962	109	112.9021	0.869	125	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|B<4>,1|C<4>}	112.9245	0.745	2	112.9021	0.869	125	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|Si<4>,1|C<3>}	113.3351	0.565	14	112.9021	0.869	125	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<2>,1|H<1>}	112.2760	0.000	1	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	112.8521	1.150	118	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>}	113.4229	1.143	7	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<2>}	113.0300	0.000	1	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	113.1144	0.699	29	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<4>}	112.5480	0.075	2	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<5>,1|C<3>}	112.5524	0.918	8	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<6>,1|C<3>}	113.0019	1.189	15	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<3>}	112.8631	0.913	51	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<4>}	113.2760	0.497	4	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<5>,1|C<3>}	112.2802	1.228	6	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	112.6016	1.140	251	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|C<3>}	112.0782	1.402	76	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ir<6>,1|C<3>}	113.2057	2.161	4	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Li<4>,1|C<3>}	114.5815	0.292	2	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mg<5>,1|C<3>}	112.1043	1.031	8	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mn<5>,1|C<3>}	112.8028	0.857	20	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mo<4>,1|C<3>}	113.2959	1.278	30	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	112.6935	0.838	73	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<6>,1|C<3>}	112.0848	1.400	10	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	112.5557	0.820	30	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pt<4>,1|C<3>}	112.8258	0.959	26	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Re<6>,1|C<3>}	113.4250	0.098	2	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<4>,1|C<3>}	112.3879	1.765	9	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<5>,1|C<3>}	112.3768	0.503	4	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<6>,1|C<3>}	113.2160	1.606	4	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ru<6>,1|C<3>}	113.2873	0.944	40	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ru<9>,1|C<3>}	112.7220	0.248	4	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Sn<6>,1|C<3>}	112.4536	0.945	10	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	113.0174	1.033	62	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<4>}	112.7697	0.567	6	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<5>,1|C<3>}	112.4661	1.431	102	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|H<1>}	113.3710	0.000	1	112.7048	1.353	1016	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<3>,1|H<1>}	113.7767	0.890	21	113.7767	0.793	21	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(CCHH){1|C<3>,1|H<1>}	113.2882	1.177	10	113.2882	1.385	10	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH){1|C<3>,1|H<1>}	111.5675	0.622	2	111.5675	0.386	2	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|C<4>}	112.2920	0.000	1	112.2920	0.000	1	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCHH){1|C<3>}	113.4640	0.000	1	113.4640	0.000	1	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<2>}	112.2740	0.000	1	112.2740	0.000	1	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	114.2310	0.000	1	114.2310	0.000	1	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Cu<5>,1|N<3>,2|C<3>}	109.9330	0.000	1	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Fe<5>,1|N<3>,2|C<3>}	112.8474	1.497	7	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<3>,2|C<3>}	113.4410	0.861	20	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|O<2>,2|C<3>}	112.5600	0.532	4	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|S<2>,2|C<3>}	112.6395	0.637	2	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Mn<5>,1|N<3>,2|C<3>}	112.3275	0.564	2	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Ru<9>,1|N<3>,2|C<3>}	111.7555	1.021	4	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Sn<6>,1|N<3>,2|C<3>}	111.5485	0.435	2	112.8328	1.392	42	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>}	112.2660	0.000	1	112.2660	0.000	1	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCHH){1|S<2>}	113.0373	0.632	3	113.0373	0.400	3	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	113.5225	0.845	2	113.4323	1.408	51	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,2|C<3>}	113.1698	0.797	28	113.4323	1.408	51	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	113.7702	1.207	13	113.4323	1.408	51	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|Pt<4>,3|C<3>}	112.9080	0.690	2	113.4323	1.408	51	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|Rh<4>,3|C<3>}	114.0693	2.373	6	113.4323	1.408	51	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,2|C<3>}	112.6845	0.238	4	112.5291	0.412	8	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|Zn<5>,1|N<2>,2|C<3>}	112.3738	0.917	4	112.5291	0.412	8	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<2>,1|C<3>,1|H<1>,1|O<2>}	113.3468	0.299	4	112.5476	1.184	60	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>,1|I<1>,1|O<2>}	111.9769	2.024	10	112.5476	1.184	60	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	112.7370	0.025	2	112.5476	1.184	60	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,1|O<2>,2|H<1>}	112.3623	0.791	21	112.5476	1.184	60	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<3>,2|C<3>}	114.3170	0.000	1	112.5476	1.184	60	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|H<1>,1|O<2>,2|C<3>}	112.7307	0.694	21	112.5476	1.184	60	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|Pd<4>,1|N<3>,2|C<3>}	112.9570	0.000	1	112.5476	1.184	60	112.7664	1.321	1345	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	110.9720	0.000	1	110.9720	0.000	1	112.9802	0.735	12	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	112.7630	0.758	2	112.7630	0.575	2	112.9802	0.735	12	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	113.3075	0.407	2	113.3075	0.165	2	112.9802	0.735	12	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	113.3080	0.765	4	113.3080	0.585	4	112.9802	0.735	12	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH){2|C<3>}	112.9725	0.756	2	112.9725	0.571	2	112.9802	0.735	12	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH){1|C<3>,1|O<1>}	113.4730	0.000	1	113.4730	0.000	1	112.9802	0.735	12	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,5a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]N[5a,5a]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	113.3560	0.000	1	113.3560	0.000	1	113.3560	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(CCHH)	C(C[5a]N[5a,6]C[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(CCHH){1|C<4>,2|C<3>,2|H<1>}	113.0330	0.000	1	113.0330	0.000	1	113.0330	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.2550	0.000	1	113.2550	0.000	1	113.0495	0.084	2	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C(CC[5a]HH)(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>,1|N<2>}	112.8440	0.000	1	112.8440	0.000	1	113.0495	0.084	2	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:I-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CHHI)(H)2	C(CC[5a]HH)(H)2(I)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]I)(CCHH)	C(C[5a]C[5a]2)(CHHI)(H)2	C(CC[5a]HH)(H)2(I)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]I)(CCHH){1|C<3>}	106.1190	0.000	1	106.1190	0.000	1	106.1190	0.000	1	112.7774	1.341	1435	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CHHS)(H)2	C(CC[5a]HH)(SC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]S[5a])(CHHS)(H)2	C(CC[5a]HH)(SC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	112.7550	0.000	1	112.7550	0.000	1	112.7550	0.000	1	112.7550	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CC)(H)2	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CC)(H)2	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(CCHH){2|C<4>}	114.3780	0.000	1	114.3780	0.000	1	114.3780	0.000	1	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CN)(H)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CN)(H)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	112.3960	0.000	1	112.3960	0.000	1	112.3960	0.000	1	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	112.2865	0.598	2	112.2865	0.357	2	112.2865	0.357	2	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C(CC[5a]HH)(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C(CC[5a]HH)(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	112.9520	0.000	1	112.9520	0.000	1	112.9520	0.000	1	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C(CC[5a]HH)(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C(CC[5a]HH)(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<4>}	110.7090	0.000	1	110.7090	0.000	1	112.9848	2.524	4	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	113.9975	0.530	2	113.9975	0.281	2	112.9848	2.524	4	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C(CC[5a]HH)(OS)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C(CC[5a]HH)(OS)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	113.2350	0.000	1	113.2350	0.000	1	112.9848	2.524	4	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHO)(H)2	C(CC[5a]HH)(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CHHO)(H)2	C(CC[5a]HH)(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	114.8690	0.000	1	114.8690	0.000	1	115.0250	0.049	2	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHO)(H)2	C(CC[5a]HH)(OS)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CHHO)(H)2	C(CC[5a]HH)(OS)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	115.1810	0.000	1	115.1810	0.000	1	115.0250	0.049	2	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CHHS)(H)2	C(CC[5a]HH)(SC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CHHS)(H)2	C(CC[5a]HH)(SC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	112.1330	0.000	1	112.1330	0.000	1	112.1330	0.000	1	113.2018	1.794	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:H-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(HCl)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(H)2	C(CC[5a]HH)(HCl)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Fe<5>,1|N<3>,2|C<3>}	112.0200	0.000	1	112.0200	0.000	1	112.0200	0.000	1	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.9585	1.833	4	113.9585	3.359	4	114.0660	2.577	5	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[5])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[5])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	114.4960	0.000	1	114.4960	0.000	1	114.0660	2.577	5	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	112.3830	0.000	1	112.3830	0.000	1	112.7545	0.514	4	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,3|C<3>,3|H<1>}	112.3440	0.000	1	113.0855	1.100	2	112.7545	0.514	4	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.8270	0.000	1	113.0855	1.100	2	112.7545	0.514	4	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.4640	0.000	1	112.4640	0.000	1	112.7545	0.514	4	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C(CC[5a]HH)(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C(CC[5a]HH)(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){2|C<3>}	115.0220	0.000	1	115.0220	0.000	1	113.2175	6.512	2	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C(CC[5a]HH)(OH)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH){3|C<3>}	111.4130	0.000	1	111.4130	0.000	1	113.2175	6.512	2	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OSi)(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]N[5a,6a]C[5a])(CHHO)(H)2	C(CC[5a]HH)(OSi)(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	113.2520	0.000	1	113.2520	0.000	1	113.2520	0.000	1	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CHHS)(H)2	C(CC[5a]HH)(SC[6a])(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CHHS)(H)2	C(CC[5a]HH)(SC[6a])(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){3|C<3>}	113.0360	0.000	1	113.0360	0.000	1	113.0360	0.000	1	113.2922	1.862	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:2:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-2:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CC[5a]HH)(CC)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CC[5a]HH)(CC)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Br<1>,1|S<4>,2|C<3>}	112.4150	0.000	1	112.4150	0.000	1	112.4150	0.000	1	112.4150	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:2:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:O-2:C-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHO)(H)2	C(CC[5a]HH)(ON[6])(CHO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHO)(H)2	C(CC[5a]HH)(ON[6])(CHO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){2|C<3>,2|N<2>}	112.5490	0.000	1	112.5490	0.000	1	112.5490	0.000	1	112.5490	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CNO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CNO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|H<1>,1|N<3>}	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	112.4939	0.905	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHH){2|C<3>}	112.1113	1.175	6	112.1113	1.379	6	112.5130	0.974	13	112.4939	0.905	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCHH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCHH){1|C<3>}	113.0245	1.040	2	113.0245	1.082	2	112.5130	0.974	13	112.4939	0.905	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH){1|C<3>}	113.3115	0.153	2	112.7904	0.460	5	112.5130	0.974	13	112.4939	0.905	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH){1|C<4>}	112.4430	0.674	3	112.7904	0.460	5	112.5130	0.974	13	112.4939	0.905	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH){1|H<1>,1|N<3>}	115.9570	0.000	1	115.9570	0.000	1	115.9570	0.000	1	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:F-1:F-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCFF)(H)2	C(CC[5a]HH)(COO)(F)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCFF)(H)2	C(CC[5a]HH)(COO)(F)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	113.3800	0.000	1	113.3800	0.000	1	113.3800	0.000	1	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|C<3>}	112.6723	0.764	4	112.6723	0.583	4	112.9260	0.759	5	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|S<4>}	113.9410	0.000	1	113.9410	0.000	1	112.9260	0.759	5	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH){4|C<3>}	112.1970	0.000	1	112.1970	0.000	1	111.6275	0.649	2	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	111.0580	0.000	1	111.0580	0.000	1	111.6275	0.649	2	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHH){1|N<3>,3|C<3>}	113.3060	0.000	1	113.3060	0.000	1	113.3060	0.000	1	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|S<2>}	113.7390	0.000	1	113.7390	0.000	1	113.7390	0.000	1	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|Cu<5>,1|C<3>}	110.5080	0.000	1	110.5080	0.000	1	111.5186	1.095	7	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	111.6534	1.156	5	111.6534	1.335	5	111.5186	1.095	7	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6a]C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6a]C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	111.8550	0.000	1	111.8550	0.000	1	111.5186	1.095	7	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	111.5910	0.599	3	111.5910	0.359	3	111.5910	0.359	3	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	111.7090	0.000	1	111.7090	0.000	1	113.1463	1.877	3	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	113.2930	0.000	1	113.2930	0.000	1	113.1463	1.877	3	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CHHN)(H)2	C(CC[5a]HH)(NCuC)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CHHN)(H)2	C(CC[5a]HH)(NCuC)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH){2|C<3>}	114.4370	0.000	1	114.4370	0.000	1	113.1463	1.877	3	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CHHS)(H)2	C(CC[5a]HH)(SCuC)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CHHS)(H)2	C(CC[5a]HH)(SCuC)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH){2|C<3>}	113.7870	3.722	2	113.7870	13.855	2	113.7870	13.855	2	112.5647	2.384	26	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|Ga<5>,1|H<1>,2|C<3>}	112.1595	1.674	2	112.1595	2.801	2	112.0892	2.159	16	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<2>,2|C<3>}	112.4952	0.738	4	112.0792	2.275	14	112.0892	2.159	16	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<3>,2|C<2>}	111.4113	0.421	3	112.0792	2.275	14	112.0892	2.159	16	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|Cl<1>,1|B<4>,1|C<2>,1|C<3>}	110.5503	1.545	3	112.0792	2.275	14	112.0892	2.159	16	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|Cl<1>,1|B<4>,2|C<3>}	113.3107	1.603	4	112.0792	2.275	14	112.0892	2.159	16	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	114.2310	0.000	1	114.2310	0.000	1	113.2803	0.990	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	113.1600	0.420	2	113.1600	0.176	2	113.2803	0.990	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.7730	0.694	2	113.7730	0.482	2	113.2803	0.990	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	111.5850	0.000	1	111.5850	0.000	1	113.2803	0.990	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CCHH){1|C<3>}	113.6520	0.000	1	113.6520	0.000	1	114.3938	2.005	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	113.7200	0.000	1	113.9320	3.058	3	114.3938	2.005	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	114.0380	2.459	2	113.9320	3.058	3	114.3938	2.005	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<4>}	115.9350	0.000	1	115.9350	0.000	1	114.3938	2.005	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	114.9800	0.000	1	114.9800	0.000	1	114.3938	2.005	6	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	116.1900	0.000	1	116.1900	0.000	1	114.7540	1.818	3	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	114.0360	0.737	2	114.0360	0.543	2	114.7540	1.818	3	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(COO)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	113.3670	0.000	1	113.3670	0.000	1	113.3670	0.000	1	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|O<2>,2|C<3>}	111.4560	0.000	1	112.0265	0.651	2	112.0265	0.651	2	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	112.5970	0.000	1	112.0265	0.651	2	112.0265	0.651	2	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>,2|C<3>}	113.4460	0.000	1	113.4460	0.000	1	113.4460	0.000	1	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C(C[5a]C[5a,6a]C[5,5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5,5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	110.7510	0.000	1	110.7510	0.000	1	110.7510	0.000	1	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	111.8535	0.657	2	111.8535	0.432	2	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.7643	1.220	11	113.7643	1.488	11	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCHH){1|O<2>,3|C<3>}	110.7960	0.000	1	110.7960	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	112.7670	0.000	1	112.7670	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){2|H<1>,4|C<3>}	113.7955	1.388	2	113.7955	1.927	2	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	113.5190	0.000	1	113.5190	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	111.4820	0.000	1	110.2413	14.726	3	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){2|C<3>,2|C<4>,3|H<1>}	109.6210	5.210	2	110.2413	14.726	3	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.9565	0.694	2	113.3679	1.067	14	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,2|C<3>}	115.0520	0.000	1	113.3679	1.067	14	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	111.9040	0.000	1	113.3679	1.067	14	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.4281	0.945	10	113.3679	1.067	14	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	110.2330	0.000	1	113.4133	5.960	4	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	114.4733	1.482	3	113.4133	5.960	4	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.8790	2.249	2	113.8790	5.056	2	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	116.1395	0.214	2	116.1395	0.046	2	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[5a]S)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[5a]S)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	122.7310	0.000	1	122.7310	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6a]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6a]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	114.2660	0.000	1	114.2660	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6a]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC[6a]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.4810	0.000	1	113.4810	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCdC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCdC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	111.2490	0.000	1	111.2490	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NNiC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NNiC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	110.4090	0.000	1	110.4090	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NPdC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NPdC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH){2|C<3>,2|H<1>}	112.7530	0.000	1	112.7530	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NZnC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NZnC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	110.8630	0.000	1	110.8630	0.000	1	113.3421	5.118	50	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	115.7620	0.000	1	115.7620	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH){1|C<3>}	111.8190	0.000	1	111.8190	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCHH){4|C<3>}	116.0000	0.000	1	116.0000	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>}	112.6610	0.000	1	112.6610	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCV)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NCV)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH){1|H<1>}	112.7450	0.000	1	112.7450	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	114.4550	0.000	1	114.4550	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NOO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NOO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	109.9310	0.000	1	109.9310	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NOO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NOO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH){2|H<1>}	109.8930	0.000	1	109.8930	0.000	1	112.9082	5.618	8	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NFeC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NFeC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.2330	0.000	1	112.2330	0.000	1	112.2330	0.000	1	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHS)(H)2	C(CC[5a]HH)(SPdC)(H)2	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CHHS)(H)2	C(CC[5a]HH)(SPdC)(H)2	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(CCHH){1|C<4>}	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	113.1217	4.109	96	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:2:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C(CC[5a]HH)(CC[6a]O)(OH)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C(CC[5a]HH)(CC[6a]O)(OH)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	112.0500	0.000	1	112.0500	0.000	1	112.0500	0.000	1	112.0500	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CC[5a]HH)(COO)(OS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CC[5a]HH)(COO)(OS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	113.7330	0.000	1	113.7330	0.000	1	113.7330	0.000	1	113.7330	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:2:2:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-2:O-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[5a]HH)(COO)(CC)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[5a]HH)(COO)(CC)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CCO)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CCO)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	113.7360	0.000	1	113.7360	0.000	1	112.6268	0.726	6	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCHH){3|C<3>}	113.3460	0.000	1	113.3460	0.000	1	112.6268	0.726	6	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CNO)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CNO)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	112.1697	0.591	4	112.1697	0.350	4	112.6268	0.726	6	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCC)(CCH)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCC)(CCH)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	116.6140	0.000	1	116.6140	0.000	1	115.6507	1.641	3	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){2|H<1>}	115.1690	1.375	2	115.1690	1.890	2	115.6507	1.641	3	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	111.0823	3.146	4	112.3016	14.857	5	112.4281	9.878	8	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	117.1790	0.000	1	112.3016	14.857	5	112.4281	9.878	8	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	115.0510	0.000	1	112.9310	8.989	2	112.4281	9.878	8	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	110.8110	0.000	1	112.9310	8.989	2	112.4281	9.878	8	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|F<1>,1|H<1>}	112.0550	0.000	1	112.0550	0.000	1	112.4281	9.878	8	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NC[5]S)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NC[5]S)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	113.0933	5.925	18	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(COO)2(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(COO)2(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<4>}	115.9730	0.000	1	115.9730	0.000	1	115.9730	0.000	1	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CNO)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CNO)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	113.1400	0.000	1	113.1400	0.000	1	113.1400	0.000	1	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	111.5440	0.000	1	113.0273	3.714	4	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.5217	2.026	3	113.0273	3.714	4	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CNO)(NHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.2810	0.000	1	113.2810	0.000	1	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	111.1670	0.110	2	111.1670	0.012	2	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	114.9145	6.128	2	114.9145	37.558	2	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	113.9380	1.338	6	113.9380	1.791	6	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	113.7065	1.570	2	113.7065	2.466	2	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.7967	1.769	3	113.5837	2.740	31	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.6680	1.654	28	113.5837	2.740	31	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CCHH){2|C<3>,2|H<1>}	115.1200	0.000	1	115.1200	0.000	1	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	112.0990	0.000	1	112.0990	0.000	1	113.5382	3.350	50	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(COO)(NCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>}	113.8060	0.000	1	113.8060	0.000	1	113.8060	0.000	1	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCuC)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCuC)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	115.4280	0.000	1	115.4280	0.000	1	115.9530	1.088	3	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NNiC)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NNiC)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	116.2155	1.327	2	116.2155	1.762	2	115.9530	1.088	3	113.7087	3.424	56	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:2:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:C-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC3)(H)2	C(CC[5a]HH)(CCN)(COO)(CN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC3)(H)2	C(CC[5a]HH)(CCN)(COO)(CN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){2|H<1>}	113.2450	0.000	1	113.2450	0.000	1	113.2450	0.000	1	113.6415	0.314	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:3:2:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:O-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[5a]HH)(CCH)(COO)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[5a]HH)(CCH)(COO)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	114.0380	0.000	1	114.0380	0.000	1	114.0380	0.000	1	113.6415	0.314	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:4:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH){1|C<4>}	115.2770	0.000	1	115.2770	0.000	1	114.0290	3.115	2	114.0290	3.115	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:4:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH){1|C<4>}	112.7810	0.000	1	112.7810	0.000	1	114.0290	3.115	2	114.0290	3.115	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:B[5]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CB[5]C[6]H)(H)2	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a]2)(CB[5]C[6]H)(H)2	C(C[6]C[6]N[6]H)(B[5]O[5]2)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|H<1>}	112.2570	0.000	1	112.2570	0.000	1	112.2570	0.000	1	112.2570	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCFF)	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCFF){1|C<3>,1|C<4>}	112.7930	0.000	1	112.7930	0.000	1	113.2740	0.463	2	114.0411	2.534	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCFF)	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCFF){1|Ir<6>,1|C<3>}	113.7550	0.000	1	113.7550	0.000	1	113.2740	0.463	2	114.0411	2.534	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|Pd<4>,1|C<3>}	113.7900	0.000	1	113.7900	0.000	1	113.7900	0.000	1	114.0411	2.534	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	116.0500	0.000	1	116.0500	0.000	1	114.4875	4.234	4	114.0411	2.534	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	115.3900	0.000	1	115.3900	0.000	1	114.4875	4.234	4	114.0411	2.534	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CClHH)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CClHH)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	111.4650	0.000	1	111.4650	0.000	1	114.4875	4.234	4	114.0411	2.534	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<2>}	115.0450	0.000	1	115.0450	0.000	1	114.4875	4.234	4	114.0411	2.534	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF)	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF){1|F<1>,1|H<1>,2|C<3>}	111.8725	0.718	2	111.8725	0.515	2	111.5982	0.319	4	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF)	C(C[5a]C[5a,6a]N[5a])(CCFF)(F)2	C(CC[5a]FF)(CF3)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCFF){1|F<1>,1|H<1>,2|C<3>}	111.3240	0.375	2	111.3240	0.140	2	111.5982	0.319	4	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](N[5a]N[5a]B)(N[5a]N[5a])(CCFF)	C(C[5a]N[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](N[5a]N[5a]B)(N[5a]N[5a])(CCFF)	112.8980	0.000	1	112.8980	0.000	1	112.8980	0.000	1	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5a]-3:N[5a]-2:C-4:	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(CCHH)	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(CCHH){1|C<3>,2|C<4>}	112.1500	0.000	1	112.1500	0.000	1	112.1500	0.000	1	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])(CCHH)	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	112.6050	0.000	1	112.6050	0.000	1	113.8337	3.955	3	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCHH)	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCHH){1|C<4>,2|C<3>}	114.4480	2.376	2	114.4480	5.645	2	113.8337	3.955	3	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C(C[5a]C[5a,6a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a,6a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH){1|C<4>,3|C<3>}	116.4500	1.018	2	116.4500	1.037	2	116.4500	1.037	2	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]2C)(CC[5a]HH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]2C)(CC[5a]HH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	113.7102	3.651	10	113.7102	13.330	10	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH){2|C<4>}	114.2160	0.000	1	114.2160	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	112.5870	0.000	1	112.5870	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	114.7530	4.906	2	114.8503	8.375	4	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	114.9475	1.009	2	114.8503	8.375	4	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH){1|C<3>}	111.7845	0.473	2	111.7845	0.224	2	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<2>}	114.6130	0.000	1	112.8617	2.603	13	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	115.0190	0.000	1	112.8617	2.603	13	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	112.5064	1.487	11	112.8617	2.603	13	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CCHH){3|C<3>}	113.3690	0.000	1	113.3690	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH){1|C<3>}	112.8910	0.000	1	112.8910	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	113.1510	0.000	1	113.1510	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH){1|C<3>,1|O<2>}	114.1265	0.029	2	114.1265	0.001	2	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	114.5160	0.000	1	114.5160	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH){1|C<4>,1|N<2>,1|N<3>,1|S<2>}	113.4540	0.000	1	113.4540	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CCHH){1|C<4>,1|N<3>,2|N<2>}	113.2140	0.000	1	113.2140	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.6337	1.298	3	112.9077	1.424	4	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	113.7300	0.000	1	112.9077	1.424	4	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH){1|C<4>}	114.3590	0.000	1	114.3590	0.000	1	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	113.3252	1.157	6	113.3252	1.339	6	113.3773	4.322	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH){2|C<3>}	115.1860	0.000	1	115.1860	0.000	1	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){2|C<3>}	113.4240	0.000	1	113.4240	0.000	1	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	111.7920	0.000	1	113.6367	3.562	3	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	114.5590	1.421	2	113.6367	3.562	3	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCHH){1|H<1>}	117.2050	0.000	1	117.2050	0.000	1	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.1360	1.831	2	112.6730	1.622	4	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|S<4>}	113.2100	0.600	2	112.6730	1.622	4	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	117.1380	0.000	1	117.1380	0.000	1	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	111.3190	0.000	1	111.3190	0.000	1	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CCHH){1|C<3>,1|C<4>}	111.2830	0.000	1	111.2830	0.000	1	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	112.7436	0.568	5	112.8683	0.436	8	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<4>}	113.0760	0.881	3	112.8683	0.436	8	113.3382	2.998	21	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH){2|C<3>}	112.8860	0.072	2	112.8860	0.005	2	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH){1|C<3>,1|S<2>}	114.3560	0.000	1	114.3560	0.000	1	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH){2|C<3>}	113.6650	0.074	2	113.6650	0.005	2	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	115.1380	0.000	1	115.1380	0.000	1	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CCHH){4|C<3>}	115.9200	0.000	1	115.9200	0.000	1	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH){4|C<3>}	113.8405	0.906	6	113.8405	0.822	6	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CCHH){2|C<3>}	113.2760	2.495	2	113.2760	6.223	2	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|B<3>,1|C<3>}	114.5327	0.749	4	114.2602	1.866	46	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	115.1472	0.529	4	114.2602	1.866	46	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	114.1381	1.447	38	114.2602	1.866	46	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<2>,1|N<2>}	115.8150	0.020	2	115.0000	1.932	4	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<2>,1|N<3>}	115.4380	0.000	1	115.0000	1.932	4	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	112.9320	0.000	1	115.0000	1.932	4	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH){1|C<4>,1|H<1>,2|C<3>}	115.9515	1.978	4	115.9515	3.911	4	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<3>,1|C<3>}	113.8390	0.000	1	114.0699	1.246	25	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<4>,1|C<3>}	114.5560	0.000	1	114.0699	1.246	25	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|C<4>}	112.3380	0.000	1	114.0699	1.246	25	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	114.2090	1.207	18	114.0699	1.246	25	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|P<4>}	113.8650	0.653	2	114.0699	1.246	25	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Pt<4>,1|C<3>}	113.7615	0.886	2	114.0699	1.246	25	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	114.4500	0.000	1	114.4500	0.000	1	114.2535	1.780	95	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a,5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a,5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	113.8900	0.000	1	113.8900	0.000	1	113.8900	0.000	1	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C(C[5a]N[5a,6]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a,6]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	113.9675	0.514	2	113.9675	0.264	2	113.7130	0.536	8	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C(C[5a]N[5a,6]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a,6]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	113.6282	0.814	6	113.6282	0.663	6	113.7130	0.536	8	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CCHH){3|C<3>}	113.4330	0.000	1	113.4330	0.000	1	113.4017	1.206	3	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	113.3860	1.553	2	113.3860	2.411	2	113.4017	1.206	3	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]Ag)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]Ag)(N[5a]C[5a,6a])(CCHH){2|C<3>}	111.9300	0.000	1	111.9300	0.000	1	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	114.6720	0.000	1	114.6720	0.000	1	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	115.9980	1.457	2	115.9980	2.122	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	113.9480	2.779	2	114.5800	5.059	3	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<4>}	115.8440	0.000	1	114.5800	5.059	3	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|O<1>}	114.1210	0.000	1	114.2830	0.052	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	114.4450	0.000	1	114.2830	0.052	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH){1|C<3>,1|N<2>,2|H<1>}	112.1360	0.000	1	112.1360	0.000	1	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	113.0727	0.238	4	113.0727	0.057	4	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CCHH){1|H<1>,2|C<4>}	113.4255	1.364	2	113.4255	1.861	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	112.6435	0.401	2	112.6435	0.161	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	113.5307	0.483	3	113.5307	0.233	3	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH){2|C<3>}	110.2070	0.000	1	110.2070	0.000	1	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	114.6635	0.080	2	114.6635	0.006	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	113.9300	0.266	2	113.9300	0.071	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	114.3864	1.411	9	114.3864	1.991	9	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	113.0278	0.514	9	113.0278	0.264	9	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|C<3>}	114.9410	0.000	1	114.9410	0.000	1	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	113.2800	0.000	1	113.2800	0.000	1	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	114.3795	0.052	2	114.3795	0.003	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]2)(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	114.6895	0.435	2	114.6895	0.189	2	113.7708	1.719	50	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NH3)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C(CC[5a]HH)(NH3)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C(CC[5a]HH)(NFeCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C(CC[5a]HH)(NFeCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	111.2270	0.000	1	111.2270	0.000	1	111.2270	0.000	1	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	N[5]-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C(N[5]C[5]2Zn)(CC[5a]HH)(H)2	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C(N[5]C[5]2Zn)(CC[5a]HH)(H)2	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(CCHH)	115.4550	0.173	2	115.4550	0.030	2	115.4550	0.030	2	113.8044	2.600	243	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCFF)	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCFF){1|C<4>,1|H<1>,4|C<3>}	115.2760	0.000	1	115.2760	0.000	1	114.2337	1.012	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCFF)	C(C[5a]C[5a,6a]C[5a])(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCFF){1|C<4>,1|H<1>,2|C<3>}	113.7125	0.629	2	113.7125	0.395	2	114.2337	1.012	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:F-1:F-1:	C-4:C-4:F-1:F-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCFF)	C(C[5a]C[5a]2)(CCFF)(F)2	C(CC[5a]FF)(CCFF)(F)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCFF){1|C<3>,1|H<1>}	112.7682	0.789	4	112.7682	0.623	4	112.7682	0.623	4	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CClCH)(H)2	C(CC[5a]HH)(CCHH)(Cl)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CClCH)(H)2	C(CC[5a]HH)(CCHH)(Cl)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	112.7160	0.000	1	112.7160	0.000	1	112.7160	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5a]-3:N[5a]-3:C-4:	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH)	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	117.0090	0.000	1	117.0090	0.000	1	117.0090	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(CCHH)	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(CCHH){1|N<2>,1|S<2>,2|C<3>}	113.3620	0.000	1	113.3620	0.000	1	115.3617	7.530	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CCHH){2|C<3>}	116.3615	3.010	2	116.3615	9.061	2	115.3617	7.530	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CCHH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CCHH){2|H<1>,3|C<4>}	113.7160	0.000	1	113.7160	0.000	1	113.7160	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CCHH){1|O<2>,3|C<3>}	114.7855	0.159	2	114.7855	0.025	2	114.7855	0.025	2	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C(C[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH)	C(C[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH){2|C<4>,2|H<1>,3|C<3>}	114.3660	0.000	1	114.3660	0.000	1	114.3660	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-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[5a]C[5a,6a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(C[5a]C[5a,6a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	114.0330	0.239	2	114.0330	0.057	2	114.0330	0.057	2	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CBrHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CBrHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.4630	0.000	1	113.4630	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]O[5a]C)(CCHH){3|C<3>}	113.5820	0.000	1	113.5820	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	117.1050	0.000	1	117.1050	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|S<4>,4|C<3>}	115.6415	1.047	2	115.6415	1.097	2	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	114.5940	1.030	3	115.3172	1.406	17	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	115.4722	1.192	14	115.3172	1.406	17	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	114.9810	0.000	1	114.0293	0.680	3	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.5535	0.046	2	114.0293	0.680	3	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|O<1>,2|N<3>}	116.7360	0.000	1	116.7360	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(CCHH){4|C<3>}	114.2450	0.000	1	114.2450	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH){1|H<1>,3|C<3>}	112.2380	0.000	1	112.2380	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|O<2>,3|C<3>}	114.3540	0.000	1	114.3540	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	115.2620	0.000	1	115.2620	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|O<2>,2|N<2>}	111.2660	0.000	1	112.6655	3.917	2	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	114.0650	0.000	1	112.6655	3.917	2	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|S<2>,2|N<2>}	114.9210	0.000	1	114.9210	0.000	1	114.8788	2.036	33	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|N<4>,2|O<2>}	111.5910	1.953	2	111.5910	3.814	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)2(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)2(CCHH){2|C<3>}	114.0920	0.000	1	114.0920	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	114.2040	0.000	1	113.2012	1.583	23	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>}	113.2780	0.228	2	113.2012	1.583	23	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|N<2>}	113.8585	1.628	4	113.2012	1.583	23	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	112.9857	1.234	8	113.2012	1.583	23	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Re<6>,1|C<3>}	114.2290	0.566	2	113.2012	1.583	23	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<6>,1|C<3>}	112.3750	1.297	4	113.2012	1.583	23	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	112.7950	1.584	2	113.2012	1.583	23	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|C<4>}	113.0525	1.169	2	113.4848	2.713	5	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|O<2>}	113.7730	2.105	3	113.4848	2.713	5	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<2>}	112.5615	1.613	4	113.1780	2.575	22	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<3>}	112.5685	0.855	12	113.1780	2.575	22	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|H<1>}	113.0575	0.337	2	113.1780	2.575	22	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<2>}	116.7345	0.651	2	113.1780	2.575	22	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<3>}	114.6315	1.471	2	113.1780	2.575	22	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|C<2>}	115.3340	0.000	1	115.7155	0.291	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|C<3>}	116.0970	0.000	1	115.7155	0.291	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	114.0172	0.368	4	114.0172	0.135	4	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	113.3110	0.000	1	113.3110	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	113.8544	0.619	5	114.6213	1.772	9	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|H<1>}	115.5800	1.417	4	114.6213	1.772	9	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|C<3>}	113.9136	1.391	7	113.9136	1.935	7	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CCHH){1|O<2>,2|C<3>}	113.6225	0.189	2	113.6225	0.036	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH){2|H<1>}	113.5290	0.000	1	113.5290	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH){2|C<4>}	115.8560	0.000	1	115.8560	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH){1|C<4>}	114.4380	0.000	1	114.4380	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH){1|C<2>,1|C<3>,1|S<2>}	113.7875	1.622	4	113.2570	2.516	8	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH){1|S<2>,2|C<3>}	112.7265	1.578	4	113.2570	2.516	8	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|B<3>,1|C<3>,1|S<2>}	112.2015	0.518	2	114.3001	3.163	16	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	114.4567	1.445	4	114.3001	3.163	16	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|N<3>,2|C<3>}	113.7140	0.130	2	114.3001	3.163	16	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|S<2>,2|C<3>}	114.8930	2.017	8	114.3001	3.163	16	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	116.2580	0.000	1	112.7001	3.685	7	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,2|C<3>}	112.1072	1.212	6	112.7001	3.685	7	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	113.9720	0.000	1	114.4750	0.506	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){2|H<1>}	114.9780	0.000	1	114.4750	0.506	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|B<4>}	114.8050	0.518	2	114.3693	4.909	7	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|C<3>}	114.1950	2.676	5	114.3693	4.909	7	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH){1|C<3>}	115.4580	0.885	2	115.4580	0.784	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[5]HH)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	114.3890	0.000	1	114.3890	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(CCHH){3|C<3>}	115.5810	0.000	1	115.5810	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH){4|C<3>}	114.4780	0.000	1	114.4780	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	111.2920	0.000	1	111.2920	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH){1|H<1>,1|N<2>}	113.8015	0.839	2	113.8015	0.704	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	113.9600	0.000	1	114.1903	0.125	6	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	114.2364	0.375	5	114.1903	0.125	6	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){2|C<3>}	110.0600	0.000	1	110.0600	0.000	1	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|N<3>,2|C<3>}	114.3690	0.659	2	114.3690	0.434	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	112.6140	0.379	2	112.6140	0.144	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH){1|H<1>}	114.6315	0.361	2	114.6315	0.131	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	C(C[5a]C[5a]2)(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	115.9175	0.156	2	115.9175	0.024	2	113.7287	2.501	144	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH){1|C<3>,1|C<4>}	108.9640	0.000	1	108.9640	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	115.7230	0.000	1	115.7230	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	113.9432	1.168	10	113.9432	1.364	10	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	116.5980	0.000	1	114.5745	8.189	2	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|H<1>}	112.5510	0.000	1	114.5745	8.189	2	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	111.3390	0.000	1	111.6130	0.150	2	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|O<2>}	111.8870	0.000	1	111.6130	0.150	2	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	111.1335	1.588	4	112.4630	4.068	9	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	112.9928	1.478	4	112.4630	4.068	9	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	115.6620	0.000	1	112.4630	4.068	9	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|O<2>}	113.2790	0.000	1	113.2790	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	113.2590	0.000	1	113.2590	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	112.6950	0.000	1	112.6950	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CC[6a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH){4|C<3>}	114.6320	0.000	1	114.6320	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){1|C<3>,1|N<2>}	112.7060	0.949	2	112.7060	0.900	2	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	114.6360	0.000	1	114.6360	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	114.0245	0.598	2	114.0245	0.357	2	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<3>}	112.5665	1.517	4	112.5665	2.300	4	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCHH){1|C<3>,1|O<1>}	112.6330	0.000	1	112.6330	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	112.9320	1.788	3	112.9320	3.198	3	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHN)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CCHH){1|N<2>,1|N<3>,1|S<2>}	112.2600	0.000	1	112.2600	0.000	1	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CHHO)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	112.6222	1.090	5	112.6222	1.187	5	113.0769	2.685	48	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,5a]C[5a])(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH)	C(C[5a]N[5a,5a]C[5a])(CCHH)(H)2	C(CC[5a]HH)2(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH){1|H<1>,3|C<3>}	116.2110	0.000	1	116.2110	0.000	1	116.2110	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CBrHH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CBrHH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	114.7140	0.000	1	114.7140	0.000	1	114.5640	0.045	2	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	114.4140	0.000	1	114.4140	0.000	1	114.5640	0.045	2	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>}	113.6640	0.000	1	113.6640	0.000	1	113.6640	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH){1|C<3>,1|N<2>}	114.8190	0.000	1	114.8190	0.000	1	113.4685	2.921	4	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH){2|C<3>}	112.2270	0.000	1	112.2270	0.000	1	113.4685	2.921	4	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5a]HH)(CH3)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	113.4140	2.322	2	113.4140	5.392	2	113.4685	2.921	4	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NH3)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NH3)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>,2|C<3>}	111.4640	0.000	1	111.4640	0.000	1	111.4640	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	111.7480	1.014	2	111.7480	1.028	2	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	111.3295	0.286	2	110.8957	1.566	4	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	110.4620	1.966	2	110.8957	1.566	4	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.0580	0.000	1	111.4585	2.301	15	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	110.6257	0.906	3	111.4585	2.301	15	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|S<4>,2|C<3>}	111.2280	0.000	1	111.4585	2.301	15	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	112.5800	0.000	1	111.4585	2.301	15	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	111.4593	1.754	9	111.4585	2.301	15	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	112.3610	0.000	1	112.3610	0.000	1	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.6191	1.449	16	113.6191	2.099	16	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NPdCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NPdCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	108.8653	1.841	3	108.8653	3.388	3	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NPdCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CC[5a]HH)(NPdCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH){2|C<3>,2|H<1>}	113.9417	0.475	3	113.9417	0.226	3	112.2192	3.879	44	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[5a]HH)(H)2	C[5a](C[5a]N[5a]C)2(CCHH)	C(C[5a]C[5a]2)(CC[5]HH)(H)2	C(C[5]C[5]2Fe)(CC[5a]HH)(H)2	C[5a](C[5a]N[5a]C)2(CCHH){1|H<1>}	115.2003	2.555	3	115.2003	6.527	3	115.2003	6.527	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	116.1780	0.000	1	116.1780	0.000	1	116.6773	1.275	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	115.8840	0.000	1	115.8840	0.000	1	116.6773	1.275	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	117.9700	0.000	1	117.9700	0.000	1	116.6773	1.275	3	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[3,6]C[6,6]O)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[3,6]C[6,6]O)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	113.6080	0.000	1	113.6080	0.000	1	111.7092	3.743	10	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]C)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	111.5200	0.878	2	111.5200	0.771	2	111.7092	3.743	10	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	115.2700	0.000	1	115.2700	0.000	1	111.7092	3.743	10	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){2|H<1>}	111.9060	0.037	2	111.9060	0.001	2	111.7092	3.743	10	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6,6]C[6]O)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	110.3405	1.730	4	110.3405	2.994	4	111.7092	3.743	10	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6]HH)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	113.3240	0.000	1	113.3240	0.000	1	113.3240	0.000	1	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6,6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6]H)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6]H)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<4>,2|H<1>,3|C<3>}	114.1437	0.332	3	114.1437	0.110	3	113.6082	1.220	4	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6,6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6]O)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C(N[6,6]C[3x6]C[6,6]O)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<3>,2|C<4>,3|H<1>}	112.0020	0.000	1	112.0020	0.000	1	113.6082	1.220	4	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2C)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2C)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	114.3620	0.000	1	114.3620	0.000	1	115.6885	3.519	2	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2H)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2H)(CC[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){2|C<3>,2|C<4>,3|H<1>}	117.0150	0.000	1	117.0150	0.000	1	115.6885	3.519	2	113.5573	3.385	319	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:2:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHO)(H)2	C(CC[5a]HH)(CH3)(OH)(H)	C[5a](N[5a]C[5a])(N[5a]S[5a])(CCHH)	C(C[5a]N[5a]2)(CCHO)(H)2	C(CC[5a]HH)(CH3)(OH)(H)	C[5a](N[5a]C[5a])(N[5a]S[5a])(CCHH){1|N<3>}	113.0878	1.029	6	113.0878	1.059	6	113.0878	1.059	6	113.6604	2.347	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:2:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHO)(H)2	C(CC[5a]HH)(CCl3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]S[5a])(CCHO)(H)2	C(CC[5a]HH)(CCl3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	112.5990	0.000	1	112.5990	0.000	1	114.8057	3.789	3	113.6604	2.347	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:2:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHO)(H)2	C(CC[5a]HH)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]S[5a])(CCHO)(H)2	C(CC[5a]HH)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	115.9090	0.523	2	115.9090	0.274	2	114.8057	3.789	3	113.6604	2.347	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C(CC[5a]HH)(CH3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C(CC[5a]HH)(CH3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	113.1720	0.000	1	113.1720	0.000	1	113.1720	0.000	1	113.1720	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-2:C-2:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC[5a]HH)(CCCH)(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC[5a]HH)(CCCH)(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	115.7480	0.000	1	115.7480	0.000	1	115.7480	0.000	1	115.5515	0.077	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:2:2:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:C-2:N-2:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]CN)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC[6]CN)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	115.3550	0.000	1	115.3550	0.000	1	115.3550	0.000	1	115.5515	0.077	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	112.7420	0.000	1	113.4115	0.896	2	112.9153	1.320	8	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	114.0810	0.000	1	113.4115	0.896	2	112.9153	1.320	8	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	112.3740	1.528	3	112.3740	2.334	3	112.9153	1.320	8	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH){4|C<3>}	113.1257	1.042	3	113.1257	1.085	3	112.9153	1.320	8	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHN)(H)2	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCHN)(H)2	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){2|H<1>}	114.7680	0.000	1	114.7680	0.000	1	114.7680	0.000	1	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHN)(H)2	C(CC[5a]HH)(CH3)(NCN)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a]S[5a])(CCHN)(H)2	C(CC[5a]HH)(CH3)(NCN)(H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){2|C<3>}	113.4850	0.000	1	113.4850	0.000	1	113.4850	0.000	1	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHN)(H)2	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCHN)(H)2	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NCoHH)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NCoHH)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	111.4360	0.000	1	111.4360	0.000	1	113.7080	10.324	2	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	115.9800	0.000	1	115.9800	0.000	1	113.7080	10.324	2	113.3689	2.123	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:B-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	C(CC[5a]HH)(BC[5]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	115.6460	0.000	1	115.6460	0.000	1	115.6460	0.000	1	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	115.7880	0.000	1	115.7880	0.000	1	115.7880	0.000	1	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CCHH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH){4|C<3>}	117.6550	0.000	1	117.6550	0.000	1	117.6550	0.000	1	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	112.7880	0.322	2	112.7880	0.104	2	114.3128	3.133	5	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CHHN)(NNiC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(CHHN)(NNiC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	115.3293	1.529	3	115.3293	2.338	3	114.3128	3.133	5	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CC3)(NOO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CC3)(NOO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH){1|Br<1>,1|H<1>}	114.2750	0.000	1	114.2750	0.000	1	113.7690	0.933	3	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CHHO)(NHS)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CHHO)(NHS)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>}	113.5160	1.218	2	113.5160	1.483	2	113.7690	0.933	3	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.1820	0.000	1	113.1820	0.000	1	114.0210	1.298	41	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCuCH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCuCH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	116.1990	0.000	1	116.1990	0.000	1	114.0210	1.298	41	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCuHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NCuHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	114.3540	0.000	1	114.3540	0.000	1	114.0210	1.298	41	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	114.8155	0.200	4	114.8155	0.040	4	114.0210	1.298	41	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.8698	1.158	33	113.8698	1.342	33	114.0210	1.298	41	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NPdHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C(CC[5a]HH)(NPdHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	114.1600	0.000	1	114.1600	0.000	1	114.0210	1.298	41	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(NH3)(COO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	115.8320	2.203	2	115.8320	4.855	2	115.8320	4.855	2	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:S-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHNS)(H)2	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CHNS)(H)2	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	113.8930	0.000	1	113.8930	0.000	1	113.8930	0.000	1	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]HN)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC[6]HN)(H)2	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.9410	1.383	2	113.9410	1.913	2	113.9410	1.913	2	114.2151	1.734	57	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:2:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	112.8080	0.000	1	112.8080	0.000	1	112.8080	0.000	1	112.8080	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:3:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)2(CC[6a]O)(COO)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)2(CC[6a]O)(COO)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	114.7750	5.631	2	114.7750	31.713	2	114.7750	31.713	2	114.7750	31.713	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC3)(H)2	C(CC[5a]HH)(CCHH)(COO)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CC3)(H)2	C(CC[5a]HH)(CCHH)(COO)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|C<4>}	113.6990	0.000	1	113.6990	0.000	1	114.6660	1.870	2	113.2237	7.176	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC3)(H)2	C(CC[5a]HH)(CCHH)(COO)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]2)(CC3)(H)2	C(CC[5a]HH)(CCHH)(COO)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){2|C<4>}	115.6330	0.000	1	115.6330	0.000	1	114.6660	1.870	2	113.2237	7.176	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:3:3:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CC[6a]CH)(COO)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CC[6a]CH)(COO)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	110.3390	0.000	1	110.3390	0.000	1	110.3390	0.000	1	113.2237	7.176	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	C(C[5a]N[5a]S[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	116.0580	0.420	2	116.0580	0.176	2	116.0580	0.176	2	116.0580	0.176	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|C<3>}	114.1870	0.000	1	114.1870	0.000	1	114.1870	0.000	1	113.8343	0.273	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:N-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CHHO)(NH3)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C(CC[5a]HH)(CHHO)(NH3)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	113.2340	0.000	1	113.2340	0.000	1	113.2340	0.000	1	113.8343	0.273	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[5a]HH)(CH3)(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CC[6]CH)(H)2	C(C[6]C[6]O[6]H)(CC[5a]HH)(CH3)(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH){1|C<4>}	114.0820	0.000	1	114.0820	0.000	1	114.0820	0.000	1	113.8343	0.273	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Sn<6>,1|C<3>}	113.0948	1.314	4	113.0948	1.726	4	113.7678	1.588	10	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|N<3>}	115.1940	0.000	1	115.1940	0.000	1	113.7678	1.588	10	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,2|C<3>}	113.7788	1.122	4	113.7788	1.258	4	113.7678	1.588	10	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CHHO)(CH3)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]2)(CCCH)(H)2	C(CC[5a]HH)(CHHO)(CH3)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCHH)	114.9900	0.000	1	114.9900	0.000	1	113.7678	1.588	10	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	114.4700	0.000	1	114.4700	0.000	1	113.9501	0.088	8	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCHH){1|C<3>,1|S<4>}	113.7920	0.000	1	113.7920	0.000	1	113.9501	0.088	8	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCHH){1|C<3>}	113.9855	0.136	2	113.9855	0.019	2	113.9501	0.088	8	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	114.0025	0.298	2	114.0025	0.089	2	113.9501	0.088	8	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C(CC[5a]HH)(CH3)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	113.6815	0.248	2	113.6815	0.062	2	113.9501	0.088	8	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:S-4:S-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHSS)(H)2	C(CC[5a]HH)(SCOO)2(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH)	C(C[5a]C[5a]N[5a])(CHSS)(H)2	C(CC[5a]HH)(SCOO)2(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH){1|C<3>,1|C<4>}	110.3700	0.000	1	110.3700	0.000	1	110.3700	0.000	1	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[5a]HH)2(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[5a]HH)2(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|H<1>}	117.8265	0.524	4	117.8265	0.274	4	117.8265	0.274	4	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	117.4040	0.000	1	117.4040	0.000	1	117.4040	0.000	1	114.5150	4.055	24	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:P-4:P-4:O-2:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(COPP)(H)2	C(CC[5a]HH)(PO3)2(OH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	C(C[5a]N[5a,6]C[5a])(COPP)(H)2	C(CC[5a]HH)(PO3)2(OH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	116.3890	0.000	1	116.3890	0.000	1	116.3890	0.000	1	116.3890	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCN)(H)2	C(CC[5a]HH)(CH3)2(NOO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCCN)(H)2	C(CC[5a]HH)(CH3)2(NOO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	115.8430	0.000	1	115.8430	0.000	1	115.8430	0.000	1	115.8430	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:4:	2:2:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC3)(H)2	C(CC[5a]HH)(CC[5]HH)(CH3)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	C(C[5a]N[5a]S[5a])(CC3)(H)2	C(CC[5a]HH)(CC[5]HH)(CH3)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|C<3>}	117.8910	0.000	1	117.7945	0.019	2	117.2790	0.440	4	117.2790	0.440	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>}	117.6980	0.000	1	117.7945	0.019	2	117.2790	0.440	4	117.2790	0.440	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	117.1080	0.000	1	117.1080	0.000	1	117.2790	0.440	4	117.2790	0.440	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C(CC[5a]HH)(CH3)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	116.4190	0.000	1	116.4190	0.000	1	117.2790	0.440	4	117.2790	0.440	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:3:4:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[6]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<3>,1|H<1>}	111.9810	0.000	1	111.9810	0.000	1	111.9810	0.000	1	111.9810	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]C[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]C[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	112.2170	0.000	1	112.2170	0.000	1	111.4752	0.472	6	111.4752	0.472	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	111.9520	0.000	1	111.9520	0.000	1	111.4752	0.472	6	111.4752	0.472	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C(N[5a]C[5a]N[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C(N[5a]C[5a]N[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	111.3460	0.649	3	111.3460	0.421	3	111.4752	0.472	6	111.4752	0.472	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	110.6440	0.000	1	110.6440	0.000	1	111.4752	0.472	6	111.4752	0.472	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHO)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHO){1|H<1>,1|S<4>,4|C<3>}	116.3400	0.283	2	116.3400	0.080	2	116.3400	0.080	2	116.3400	0.080	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:2:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	113.5510	0.000	1	113.5510	0.000	1	112.8040	0.675	3	112.8136	0.450	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:2:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	112.4305	0.716	2	112.4305	0.513	2	112.8040	0.675	3	112.8136	0.450	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:2:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	112.3540	0.000	1	112.3540	0.000	1	112.3540	0.000	1	112.8136	0.450	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:2:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:N-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(NN)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(NN)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	113.3020	0.000	1	113.3020	0.000	1	113.3020	0.000	1	112.8136	0.450	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	3:4:2:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:S-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO)	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO){2|C<3>}	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:F-1:F-1:F-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	C(CC[5a]HO)(F)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO)	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	C(CC[5a]HO)(F)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO){2|C<3>}	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:N-2:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	C(CC[5a]HN)(F)3	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN)	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	C(CC[5a]HN)(F)3	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN){1|C<3>,1|N<2>}	111.8320	0.000	1	111.8320	0.000	1	111.8320	0.000	1	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CF3)(OSn)(H)	C(CC[5a]HO)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C(C[5a]C[5a]S[5a])(CF3)(OSn)(H)	C(CC[5a]HO)(F)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	113.5350	0.000	1	113.5350	0.000	1	113.5350	0.000	1	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	113.5930	2.608	2	113.5930	6.801	2	113.5930	6.801	2	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(OC)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO)	C(C[5a]C[5a]S[5a])(CH3)(OC)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO){1|C<4>,3|C<3>}	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(OC)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	C(C[5a]N[5a]2)(CH3)(OC)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	112.1520	0.000	1	112.1520	0.000	1	111.8787	0.967	9	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	112.2938	0.346	4	112.2938	0.120	4	111.8787	0.967	9	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO){2|C<3>}	112.5840	0.037	2	112.5840	0.001	2	111.8787	0.967	9	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO){1|C<4>}	110.2065	0.168	2	110.2065	0.028	2	111.8787	0.967	9	112.3039	1.652	14	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	C(CC[5a]HO)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHO)	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	C(CC[5a]HO)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHO){1|H<1>,2|C<3>}	112.0140	0.000	1	112.0140	0.000	1	112.0140	0.000	1	112.3997	1.073	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(OC)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CCHO)	C(C[5a]C[5a,6a]C[5a])(CH3)(OC)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CCHO){1|C<4>,1|H<1>,3|C<3>}	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	112.3997	1.073	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO)	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	C(CC[5a]HO)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO){1|C<4>}	111.6120	0.000	1	111.6120	0.000	1	111.6120	0.000	1	112.3997	1.073	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	C(CC[5a]HO)(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	C(CC[5a]HO)(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	111.0020	0.000	1	111.0020	0.000	1	111.0020	0.000	1	111.0020	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	110.8130	0.000	1	110.8130	0.000	1	110.8130	0.000	1	110.8992	0.378	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	C(CC[5a]HO)(NCH)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO)	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	C(CC[5a]HO)(NCH)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	110.6530	0.068	2	110.6530	0.005	2	110.6530	0.005	2	110.8992	0.378	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	C(CC[5a]HO)(NOO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO)	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	C(CC[5a]HO)(NOO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO){2|C<3>}	110.6340	0.621	2	110.6340	0.385	2	110.6340	0.385	2	110.8992	0.378	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:S-2:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C(CC[5a]HS)(NCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C(CC[5a]HS)(NCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	112.0080	0.000	1	112.0080	0.000	1	112.0080	0.000	1	110.8992	0.378	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C(CC[5a]HO)(CCH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C(CC[5a]HO)(CCH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	114.3110	0.000	1	114.3110	0.000	1	114.3110	0.000	1	114.3110	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:3:2:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C(CC[5a]HO)(CC[6a]O)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C(CC[5a]HO)(CC[6a]O)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	111.3870	0.000	1	111.3870	0.000	1	111.3870	0.000	1	111.3870	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	110.3140	0.000	1	110.3140	0.000	1	110.3140	0.000	1	110.3140	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	114.5730	0.533	2	114.5730	0.284	2	113.3070	4.950	3	111.6826	5.129	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CC[6a]CH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CC[6a]CH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	110.7750	0.000	1	110.7750	0.000	1	113.3070	4.950	3	111.6826	5.129	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C(CC[5a]HO)(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	111.7535	0.047	2	111.7535	0.002	2	111.7535	0.002	2	111.6826	5.129	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	N[6]-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CN[6]HH)(OC)(H)	C(N[6]C[6]2H)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OC)(H)	C(N[6]C[6]2H)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO){2|C<3>}	109.6030	0.000	1	109.6030	0.000	1	109.1750	0.366	2	111.6826	5.129	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	N[6]-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	C(N[6]C[6]2H)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	C(N[6]C[6]2H)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO){2|C<3>}	108.7470	0.000	1	108.7470	0.000	1	109.1750	0.366	2	111.6826	5.129	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH){1|H<1>,1|S<4>,2|C<3>}	112.2900	0.000	1	112.2900	0.000	1	112.2900	0.000	1	111.5777	1.850	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-2:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	C(CC[5a]CH)(CC[5]HH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	C(CC[5a]CH)(CC[5]HH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH){2|C<3>}	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	111.5777	1.850	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C[6,6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	C(C[6,6]C[3x6]C[6]2)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	C(C[6,6]C[3x6]C[6]2)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	113.1360	0.000	1	113.1360	0.000	1	113.1360	0.000	1	111.5777	1.850	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	C(C[6]C[6,6]C[6]C)(CC[5a]HO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	110.3375	1.244	2	110.3375	1.547	2	110.3375	1.547	2	111.5777	1.850	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C(CC[5a]HS)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS)	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C(CC[5a]HS)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS){2|C<3>}	110.7690	0.000	1	110.7690	0.000	1	110.7690	0.000	1	111.5777	1.850	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:2:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	C(CC[5a]HO)(CCHO)(OH)(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO)	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	C(CC[5a]HO)(CCHO)(OH)(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO){1|C<3>,1|S<2>}	115.8680	0.000	1	115.8680	0.000	1	115.8680	0.000	1	115.8680	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C(CC[5a]HO)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C(CC[5a]HO)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	111.9260	0.000	1	111.9260	0.000	1	110.0596	1.952	5	110.0596	1.952	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C(CC[5a]HO)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C(CC[5a]HO)(CCHH)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<3>,1|H<1>}	109.5930	1.073	4	109.5930	1.151	4	110.0596	1.952	5	110.0596	1.952	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:C-2:H-1:	C-4:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,3|C<3>}	113.3160	1.264	2	113.3160	1.598	2	113.3160	1.598	2	113.3160	1.598	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:N-2:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(NC)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(CCCH)(NC)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	C(CC[5a]HO)(CCHH)2(H)	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO)	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	C(CC[5a]HO)(CCHH)2(H)	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO){1|H<1>}	114.1280	0.000	1	114.1280	0.000	1	114.1280	0.000	1	114.1280	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:4:3:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:C-3:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C(CC[5a]HO)(CH3)2(CCS)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C(CC[5a]HO)(CH3)2(CCS)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	114.2700	0.000	1	114.2700	0.000	1	114.2700	0.000	1	114.7905	0.542	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:2:1:	4:4:4:3:	3:2:4:	C[5a]-3:C-4:O-2:H-1:	C-4:C-4:C-4:N-3:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCN)(OC)(H)	C(CC[5a]HO)(CF3)(CH3)(NHO)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO)	C(C[5a]C[5a]O[5a])(CCCN)(OC)(H)	C(CC[5a]HO)(CF3)(CH3)(NHO)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO){2|C<3>}	115.3110	0.000	1	115.3110	0.000	1	115.3110	0.000	1	114.7905	0.542	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:1:1:	2:2:4:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|N<3>}	111.4420	0.000	1	111.4420	0.000	1	110.8400	0.646	3	111.2410	1.403	27	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:1:1:	2:2:4:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|S<2>}	110.5390	0.865	2	110.5390	0.749	2	110.8400	0.646	3	111.2410	1.403	27	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:1:1:	2:2:4:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	111.2912	1.227	24	111.2912	1.506	24	111.2912	1.506	24	111.2410	1.403	27	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH){1|C<3>}	111.6880	0.000	1	111.6880	0.000	1	111.6880	0.000	1	111.6880	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	116.0230	0.308	2	116.0230	0.095	2	116.0230	0.095	2	113.6050	4.941	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH){1|C<3>,1|N<2>}	111.8225	0.077	2	111.8225	0.006	2	111.9930	0.090	3	113.6050	4.941	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>,1|S<4>}	112.3340	0.000	1	112.3340	0.000	1	111.9930	0.090	3	113.6050	4.941	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:3:1:	2:2:4:	C[5a]-3:C-4:C-3:F-1:	C[6a]-3:C-4:C-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF){2|C<3>}	111.3540	1.520	2	111.3540	2.311	2	111.3540	2.311	2	112.4405	3.200	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:3:1:	2:2:4:	C[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	113.5270	1.602	2	113.5270	2.567	2	113.5270	2.567	2	112.4405	3.200	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	3:4:3:1:	3:2:4:	C[5a]-3:C-4:C[6a]-3:H-1:	C[5a]-3:C-4:C[6a]-3:H-1:	C[5a]-3:N[5a]-2: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[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]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[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]CH){1|C<4>}	112.1850	0.000	1	112.1850	0.000	1	112.1850	0.000	1	112.1850	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C(CC[5a]HN)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C(CC[5a]HN)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|S<2>}	109.6035	0.155	2	109.6035	0.024	2	109.6035	0.024	2	110.3372	1.039	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C(CC[5a]HN)(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C(CC[5a]HN)(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	111.0710	0.969	2	111.0710	0.938	2	111.0710	0.938	2	110.3372	1.039	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	C(CC[5a]HN)(F)3	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	C(CC[5a]HN)(F)3	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN){2|C<3>,2|N<2>}	113.8220	0.000	1	113.8220	0.000	1	113.8220	0.000	1	111.6044	1.260	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C(CC[5a]HN)(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C(CC[5a]HN)(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN){1|C<4>}	110.0865	0.617	2	110.0865	0.381	2	110.0865	0.381	2	111.6044	1.260	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C(CC[5a]HN)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C(CC[5a]HN)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN){2|C<3>}	112.1855	0.330	2	112.1855	0.109	2	111.8640	0.365	3	111.6044	1.260	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	C(CC[5a]HN)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	C(CC[5a]HN)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){2|H<1>}	111.2210	0.000	1	111.2210	0.000	1	111.8640	0.365	3	111.6044	1.260	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C(CC[5a]HN)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C(CC[5a]HN)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	111.6142	0.408	4	111.6142	0.166	4	111.6142	0.166	4	111.6044	1.260	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.0690	0.000	1	111.0690	0.000	1	112.0745	2.022	2	111.3233	7.705	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	113.0800	0.000	1	113.0800	0.000	1	112.0745	2.022	2	111.3233	7.705	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH){4|C<3>}	111.6480	0.000	1	111.6480	0.000	1	109.8740	15.270	3	111.3233	7.705	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	108.9870	5.081	2	108.9870	25.819	2	109.8740	15.270	3	111.3233	7.705	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:N-3:H-1:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C(CC[5a]HN)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C(CC[5a]HN)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	112.7460	1.481	2	112.7460	2.192	2	112.7460	2.192	2	111.3233	7.705	7	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(CC[5a]CH)(NOO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C(CC[5a]CH)(NOO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	112.1675	1.743	2	112.1675	3.038	2	112.1675	3.038	2	111.6093	1.432	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C(CC[5a]HN)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C(CC[5a]HN)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	111.0510	0.107	2	111.0510	0.012	2	111.0510	0.012	2	111.6093	1.432	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CC[5a]CH)(CCC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C(CC[5a]CH)(CCC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	111.1855	1.066	2	111.1855	1.136	2	111.1855	1.136	2	111.5630	0.777	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C(CC[5a]CH)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C(CC[5a]CH)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.5630	0.777	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CC[5a]HN)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C(CC[5a]HN)(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|S<4>,3|C<3>}	112.5000	0.000	1	112.5000	0.000	1	112.5000	0.000	1	111.5630	0.777	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5]O)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<4>,2|C<3>}	114.6960	0.576	2	114.6960	0.331	2	114.6960	0.331	2	114.6960	0.331	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(CC[5a]HN)(CCCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(CC[5a]HN)(CCCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	107.8690	0.000	1	107.8690	0.000	1	110.2120	6.782	3	110.2120	6.782	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	111.3835	2.309	2	111.3835	5.330	2	110.2120	6.782	3	110.2120	6.782	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CC[5a]CH)(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CC[5a]CH)(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.7120	0.000	1	111.7120	0.000	1	113.2943	7.092	3	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	116.3690	0.000	1	116.3690	0.000	1	113.2943	7.092	3	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.8020	0.000	1	111.8020	0.000	1	113.2943	7.092	3	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH){1|H<1>}	111.7040	0.000	1	111.7040	0.000	1	111.7040	0.000	1	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	113.7060	0.000	1	113.7060	0.000	1	113.7060	0.000	1	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(CC[5a]CH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(CC[5a]CH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	113.1920	0.543	2	113.1920	0.295	2	113.1920	0.295	2	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	C(CC[5a]HN)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	C(CC[5a]HN)(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|H<1>,2|C<3>}	115.0750	0.000	1	115.0750	0.000	1	115.0750	0.000	1	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(NRuC)(H)	C(CC[5a]HN)(CCHH)(H)2	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CCHN)	C(C[5a]C[5a]N[5a])(CCHH)(NRuC)(H)	C(CC[5a]HN)(CCHH)(H)2	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CCHN){2|H<1>}	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	113.2929	2.567	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C(CC[5a]CH)(CCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|H<1>,1|S<4>,2|C<3>}	112.9990	0.000	1	112.9990	0.000	1	112.9990	0.000	1	112.8685	0.034	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:3:1:	3:3:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C(CC[5a]CH)(CH3)(NOO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C(CC[5a]CH)(CH3)(NOO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	112.8685	0.034	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:3:3:	3:2:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	113.1790	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	2:2:4:	C[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C(CC[5a]CH)(CCHH)(CHHO)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH)	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C(CC[5a]CH)(CCHH)(CHHO)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH){1|C<3>}	108.8970	0.000	1	108.8970	0.000	1	108.8970	0.000	1	113.0096	4.335	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	2:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHN)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	114.4960	0.000	1	114.4960	0.000	1	114.4960	0.000	1	113.0096	4.335	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	2:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	113.3379	1.649	8	113.3379	2.718	8	113.3379	2.718	8	113.0096	4.335	10	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CCHN)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CCHN)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	114.1517	2.057	4	114.1517	4.233	4	112.5488	3.168	16	112.6381	2.954	20	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CCHO)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CCHO)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	111.5950	0.000	1	111.5950	0.000	1	112.5488	3.168	16	112.6381	2.954	20	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	112.0526	1.447	11	112.0526	2.093	11	112.5488	3.168	16	112.6381	2.954	20	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C(CC[5a]HN)(CC[6a]HN)(CH3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){1|H<1>,1|O<2>}	115.1230	0.000	1	115.1230	0.000	1	115.1230	0.000	1	112.6381	2.954	20	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	112.8530	0.041	2	112.8530	0.002	2	112.2863	0.964	3	112.6381	2.954	20	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C(CC[5a]HN)(CH3)2(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	111.1530	0.000	1	111.1530	0.000	1	112.2863	0.964	3	112.6381	2.954	20	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:1:	4:4:4:4:	3:2:4:	C[5a]-3:C-4:N-3:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	C(CC[5a]HN)(CH3)3	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	C(CC[5a]HN)(CH3)3	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN){1|C<3>}	114.3320	0.000	1	114.3320	0.000	1	114.3320	0.000	1	114.3320	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){2|C<3>,2|H<1>}	113.8620	0.000	1	113.8620	0.000	1	113.8620	0.000	1	112.0973	2.396	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:2:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-3:O-2:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C(CC[5a]CO)(F)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO){4|C<3>}	111.2150	0.346	2	111.2150	0.120	2	111.2150	0.120	2	112.0973	2.396	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:3:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:C-3:C-3:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(OC)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(OC)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	109.8930	0.000	1	109.8930	0.000	1	109.8930	0.000	1	109.8930	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:3:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:N-3:N-3:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(NOO)2	C(CC[5a]NN)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	C(C[5a]C[5a]2)(CCHH)(NOO)2	C(CC[5a]NN)(CCHH)(H)2	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	117.8600	0.000	1	117.8600	0.000	1	117.8600	0.000	1	117.8600	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:4:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:C-3:C-4:	B[5]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(B[5]O[5]2)(CC[5a]CC)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3)	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(B[5]O[5]2)(CC[5a]CC)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3){2|C<3>}	108.7580	0.000	1	108.7580	0.000	1	108.7580	0.000	1	108.7580	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:3:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-3:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3)	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3){2|C<3>}	109.3570	0.000	1	109.3570	0.000	1	109.3570	0.000	1	109.3570	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:O[5a]-2:C-4:	C(C[5a]C[5a,6a]O[5a])(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCCH)	C(C[5a]C[5a,6a]O[5a])(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(CC[5a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCCH){1|C<3>,1|C<4>,1|N<2>}	110.6495	0.432	2	110.6495	0.187	2	110.6495	0.187	2	110.6495	0.187	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	3:4:1:1:	3:3:4:	C[5a]-3:C-4:S-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[5a]HS)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[5a]HS)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS){2|C<3>}	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	3:4:3:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH){2|C<3>}	109.2600	0.000	1	109.2600	0.000	1	109.2600	0.000	1	110.1337	0.769	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	3:4:3:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH){2|C<3>}	110.1270	0.000	1	110.1270	0.000	1	110.1270	0.000	1	110.1337	0.769	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	3:4:3:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	111.0140	0.000	1	111.0140	0.000	1	111.0140	0.000	1	110.1337	0.769	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	3:4:4:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	B[5]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CB[5]CH)(CCHH)(H)	C(B[5]O[5]2)(CC[5a]CH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CB[5]CH)(CCHH)(H)	C(B[5]O[5]2)(CC[5a]CH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.6217	0.278	3	111.6217	0.077	3	111.6217	0.077	3	111.6217	0.077	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH){1|Pd<4>,1|C<3>}	110.8050	1.987	2	110.8050	3.948	2	110.8050	3.948	2	110.6552	1.675	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH){2|C<3>}	109.3540	0.000	1	109.3540	0.000	1	110.3280	1.285	7	110.6552	1.675	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH)	C(C[5a]N[5a]O[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH){1|C<3>}	110.2233	1.257	4	110.4903	1.321	6	110.3280	1.285	7	110.6552	1.675	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH)	C(C[5a]N[5a]O[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH){1|C<4>}	111.0245	1.005	2	110.4903	1.321	6	110.3280	1.285	7	110.6552	1.675	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	111.3815	2.150	2	111.3815	4.624	2	111.3815	4.624	2	110.6552	1.675	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH)	C(C[5a]N[5a]O[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH){2|C<3>}	111.1930	0.000	1	111.1930	0.000	1	111.1930	0.000	1	110.6552	1.675	12	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:F-1:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CF3)2(F)	C(CC[5a]CF)(F)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCF)	C(C[5a]C[5a]N[5a])(CF3)2(F)	C(CC[5a]CF)(F)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCF){1|C<3>,1|H<1>}	112.1740	0.673	14	112.1740	0.454	14	112.1740	0.454	14	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(F)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(F)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	110.9620	0.000	1	110.9620	0.000	1	110.9620	0.000	1	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C(C[5a]C[5a,6a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(CCCH)	C(C[5a]C[5a,6a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(CCCH){1|C<4>,3|C<3>}	111.3225	0.296	2	111.3225	0.088	2	111.3225	0.088	2	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6])(N[5a]N[5a,6a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6])(N[5a]N[5a,6a])(CCCH){1|C<4>,1|N<2>,2|C<3>}	111.1285	0.868	2	111.1285	0.753	2	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH){4|C<3>}	111.5180	0.840	2	111.5180	0.706	2	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH){1|N<2>,3|C<3>}	111.1145	0.972	4	111.1145	0.944	4	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	114.6525	1.518	2	114.6525	2.305	2	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCCH){3|C<3>}	111.0790	1.633	4	111.0790	2.666	4	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|C<4>}	112.1607	1.292	14	111.4158	1.785	34	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	111.0708	0.799	6	111.4158	1.785	34	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|H<1>}	110.5533	0.686	6	111.4158	1.785	34	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|O<2>}	111.0812	0.565	4	111.4158	1.785	34	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<4>,1|H<1>}	110.9540	2.343	4	111.4158	1.785	34	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCCH){1|H<1>,1|P<4>}	111.1695	1.305	2	111.1695	1.702	2	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH){1|N<3>}	110.7380	0.209	2	110.7380	0.044	2	111.4485	1.925	52	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a])(CCCH)	C(C[5a]C[5a]O[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a])(CCCH){1|C<4>,3|C<3>}	111.3350	0.000	1	111.3350	0.000	1	111.9885	0.854	2	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH){1|C<3>}	112.6420	0.000	1	112.6420	0.000	1	111.9885	0.854	2	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCCH)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCCH){2|S<2>}	111.7015	1.817	2	111.7015	3.300	2	111.4897	1.370	22	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH){1|C<2>,1|C<3>}	110.7155	2.597	2	110.7155	6.745	2	111.4897	1.370	22	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCCH)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCCH){1|C<4>,3|C<3>}	111.0105	0.776	2	111.0105	0.602	2	111.4897	1.370	22	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	111.3847	1.707	4	111.3847	2.915	4	111.4897	1.370	22	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH){2|S<2>}	111.7444	0.673	7	111.7444	0.453	7	111.4897	1.370	22	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH){1|N<3>}	111.5095	1.155	4	111.5095	1.334	4	111.4897	1.370	22	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	112.1310	0.000	1	112.1310	0.000	1	111.4897	1.370	22	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCCH){2|C<3>}	110.7655	1.272	2	110.7655	1.618	2	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH){4|C<3>}	110.0835	0.052	2	110.0835	0.003	2	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCCH){2|H<1>}	110.9590	0.491	2	110.9590	0.241	2	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCCH){1|H<1>,1|O<1>}	110.5805	0.069	2	110.5805	0.005	2	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(CCCH){1|H<1>,1|P<3>}	111.2845	1.289	2	111.2845	1.662	2	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|C<3>,1|C<4>}	111.9343	0.690	6	111.7109	0.597	8	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|H<1>,1|P<4>}	111.0405	0.777	2	111.7109	0.597	8	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH){1|C<3>,1|O<1>}	110.5618	1.371	6	110.5618	1.880	6	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(CCCH)	C(C[5a]N[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(CCCH){2|H<1>}	110.7950	0.536	2	110.7950	0.287	2	110.9998	0.999	26	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	C[5a]-3:S-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C(CC[5a]HS)(H)3	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C(CC[5a]HS)(H)3	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	113.6505	0.480	2	113.6505	0.231	2	113.6505	0.231	2	111.4827	1.517	121	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C(CC[5a]CH)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C(CC[5a]CH)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	110.4510	0.222	2	110.4510	0.049	2	110.4510	0.049	2	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(F)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(F)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,5a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCCH)	C(C[5a]C[5a,5a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCCH){1|C<3>,1|S<2>}	111.5255	0.053	2	111.5255	0.003	2	111.5255	0.003	2	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C(C[5a]C[5a,6a]C[5a,6])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(CCCH)	C(C[5a]C[5a,6a]C[5a,6])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(CCCH){1|B<4>,1|H<1>,4|C<3>}	112.9360	1.350	4	112.9360	1.823	4	112.9360	1.823	4	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	112.8005	0.599	2	112.3663	0.745	3	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	111.4980	0.000	1	112.3663	0.745	3	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	110.4520	0.000	1	110.4520	0.000	1	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	112.1150	0.000	1	112.1150	0.000	1	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCCH){1|H<1>,1|N<3>,4|C<3>}	113.5623	2.204	16	113.5623	4.859	16	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){1|H<1>,3|C<3>}	112.9945	2.276	2	112.9087	1.595	8	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){1|Ni<4>,3|C<3>}	112.7495	0.963	4	112.9087	1.595	8	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){3|C<3>}	113.1415	1.726	2	112.9087	1.595	8	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCCH){1|H<1>,3|C<3>}	111.6190	0.779	2	111.6190	0.607	2	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|H<1>,5|C<3>}	111.1530	0.663	2	111.1530	0.440	2	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.9220	3.695	2	111.9220	13.656	2	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH){1|H<1>,2|C<3>}	113.0520	0.000	1	113.0520	0.000	1	112.8437	3.598	36	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a,6a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH){1|H<1>,3|C<3>}	111.4460	0.008	2	111.4460	0.000	2	111.4460	0.000	2	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH){2|H<1>}	111.1935	1.149	2	111.1935	1.320	2	111.7995	1.407	20	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|Mo<6>,1|C<3>}	111.6488	0.463	4	111.4506	0.351	8	111.7995	1.407	20	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){2|C<3>}	111.2525	0.707	4	111.4506	0.351	8	111.7995	1.407	20	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CCCH){1|C<4>,1|O<2>}	111.5050	0.235	2	111.5050	0.055	2	111.7995	1.407	20	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCCH)	C(C[5a]C[5a]2)(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCCH){1|S<2>}	112.3735	1.620	8	112.3735	2.625	8	111.7995	1.407	20	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	111.2320	0.000	1	111.2320	0.000	1	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	111.0800	0.000	1	111.0800	0.000	1	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH){4|C<3>}	111.9020	0.861	2	111.9020	0.742	2	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	111.6075	2.856	2	111.6075	8.157	2	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH){2|C<3>}	112.0433	1.722	4	112.0433	2.966	4	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<4>,3|C<3>}	112.0155	0.663	2	111.5242	0.681	4	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){4|C<3>}	111.0330	0.799	2	111.5242	0.681	4	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH){1|C<4>}	110.8572	0.839	22	110.8572	0.703	22	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH){1|C<3>,1|O<1>}	110.5990	2.315	2	110.5990	5.360	2	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH){1|C<4>,2|C<3>}	112.0348	0.473	6	112.0348	0.223	6	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH){1|P<4>}	111.3910	0.795	2	111.3910	0.632	2	111.2750	1.192	46	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.2677	0.805	30	111.2677	0.648	30	111.4694	0.964	38	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CCCH){1|C<3>,1|H<1>}	112.3822	1.483	4	112.3822	2.199	4	111.4694	0.964	38	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C(CC[5a]CH)(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>}	112.0690	1.197	4	112.0690	1.434	4	111.4694	0.964	38	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|Br<1>,1|H<1>,2|C<3>}	111.7780	0.000	1	111.7780	0.000	1	111.7780	0.000	1	111.8152	2.076	152	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:2:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C(CC[5a]CH)(OH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C(CC[5a]CH)(OH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(OS)(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(OS)(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH){1|C<3>}	109.1340	0.000	1	109.1340	0.000	1	109.1340	0.000	1	109.6235	0.479	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(OC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(OC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	110.1130	0.000	1	110.1130	0.000	1	110.1130	0.000	1	109.6235	0.479	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C(CC[5a]CH)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C(CC[5a]CH)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|H<1>,1|S<4>,2|C<3>}	110.5115	1.193	2	110.5115	1.423	2	110.8550	1.065	3	110.8550	1.065	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CC[5a]CH)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH){1|H<1>,2|C<3>}	111.5420	0.000	1	111.5420	0.000	1	110.8550	1.065	3	110.8550	1.065	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	110.7130	0.000	1	110.7130	0.000	1	109.8607	0.589	6	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	110.8990	0.000	1	110.8990	0.000	1	109.8607	0.589	6	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH){1|C<3>}	108.9660	0.000	1	108.9660	0.000	1	109.8607	0.589	6	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CC[6a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CC[6a]N)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH){1|C<3>}	109.4440	0.000	1	109.4440	0.000	1	109.8607	0.589	6	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	109.5710	0.007	2	109.5710	0.000	2	109.8607	0.589	6	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHN)(CHHN)(H)	C(CC[5a]CH)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CCHN)(CHHN)(H)	C(CC[5a]CH)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	112.4600	0.000	1	112.4600	0.000	1	112.4600	0.000	1	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){1|C<3>,1|H<1>}	110.5580	0.000	1	110.5580	0.000	1	110.5580	0.000	1	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	111.4330	0.000	1	111.4330	0.000	1	111.4330	0.000	1	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C(CC[5a]C[5]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C(CC[5a]C[5]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	C[5a]-3:C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(CHHN)(H)	C(CC[5a]C[6]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(CHHN)(H)	C(CC[5a]C[6]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH){2|H<1>}	111.4330	0.000	1	111.4330	0.000	1	111.4330	0.000	1	110.5773	1.156	11	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	113.2730	0.000	1	113.2730	0.000	1	113.4723	2.935	6	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[5a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.4605	0.609	2	111.4605	0.371	2	113.4723	2.935	6	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	115.1490	0.000	1	115.1490	0.000	1	113.4723	2.935	6	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C(CC[5a]CH)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|H<1>,1|S<4>,2|C<3>}	114.7455	0.344	2	114.7455	0.119	2	113.4723	2.935	6	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)2(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]2)(CCHH)2(H)	C(CC[5a]CH)(CC[6a]O)(H)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCCH){1|C<3>}	111.7335	0.766	2	111.7335	0.586	2	111.7335	0.586	2	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(CN[5]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C(CC[5a]CH)(CN[5]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	111.8990	0.000	1	111.8990	0.000	1	112.0413	0.216	3	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[5]O)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[5]O)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	112.5610	0.000	1	112.5610	0.000	1	112.0413	0.216	3	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	111.6640	0.000	1	111.6640	0.000	1	112.0413	0.216	3	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[5a]C[5]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH)	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C(CC[5a]C[5]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH){1|H<1>}	109.6575	0.052	2	109.6575	0.003	2	109.6575	0.003	2	112.2877	3.229	13	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:2:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CC[5a]CH)(COO)(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CC[5a]CH)(COO)(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:3:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CC[5a]CH)(CCO)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CC[5a]CH)(CCO)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	109.0410	0.000	1	109.0410	0.000	1	110.9304	2.248	5	111.2403	2.375	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C(CC[5a]CH)(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	112.4395	0.107	2	112.4395	0.011	2	110.9304	2.248	5	111.2403	2.375	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CC[5a]CH)(CCO)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CC[5a]CH)(CCO)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	110.3660	0.468	2	110.3660	0.219	2	110.9304	2.248	5	111.2403	2.375	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C(CC[5a]CH)(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C(CC[5a]CH)(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	112.7900	0.000	1	112.7900	0.000	1	112.7900	0.000	1	111.2403	2.375	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:3:4:1:	2:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH)	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH){2|C<3>}	111.2740	0.000	1	111.2740	0.000	1	111.2740	0.000	1	111.2740	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCCH)	C(C[5a]N[5a]O[5a])(CCHH)2(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCCH){1|C<4>}	110.4270	1.580	2	110.4270	2.495	2	110.8550	1.797	3	110.8550	1.797	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH)	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH){2|C<3>}	111.7110	0.000	1	111.7110	0.000	1	110.8550	1.797	3	110.8550	1.797	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[6]HH)(H)2	C[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a])(CCCH)	C(C[5a]C[5a]O[5a])(CCHH)(CH3)(H)	C(CC[5a]CH)(CC[6]HH)(H)2	C[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a])(CCCH){1|C<4>,3|C<3>}	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	113.0225	0.183	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:2:4:	C[5a]-3:S-4:C-4:H-1:	C-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C(CC[5a]HS)(CH3)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C(CC[5a]HS)(CH3)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	113.0353	0.524	3	113.0353	0.274	3	113.0353	0.274	3	113.0225	0.183	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CB[5]CH)(CCHH)(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CB[5]CH)(CCHH)(H)	C(CC[5a]CH)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	110.7010	0.144	3	110.7010	0.021	3	111.1970	0.998	4	111.0399	3.980	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	112.6850	0.000	1	112.6850	0.000	1	111.1970	0.998	4	111.0399	3.980	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(CCHO)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH)	C(C[5a]C[5a]2)(CCHH)(CCHO)(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH){1|H<1>}	111.7720	0.000	1	111.7720	0.000	1	110.7283	4.771	11	111.0399	3.980	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)2(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]2)(CCHH)2(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<3>,1|H<1>}	112.0435	0.248	2	110.6239	5.168	10	110.7283	4.771	11	111.0399	3.980	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)2(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]2)(CCHH)2(H)	C(CC[5a]CH)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>}	110.2690	2.432	8	110.6239	5.168	10	110.7283	4.771	11	111.0399	3.980	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:P-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(PO3)(H)	C(CC[5a]HP)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP)	C(C[5a]C[5a,6a]C[5a])(CCHH)(PO3)(H)	C(CC[5a]HP)(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP){1|C<4>,1|H<1>,2|C<3>}	113.8390	0.000	1	113.8390	0.000	1	113.8390	0.000	1	111.0399	3.980	16	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:2:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CCHH)(CCHO)(H)	C(CC[5a]CH)(CCHO)(OH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH)	C(C[5a]C[5a]2)(CCHH)(CCHO)(H)	C(CC[5a]CH)(CCHO)(OH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH){1|H<1>}	112.2140	0.000	1	112.2140	0.000	1	112.2140	0.000	1	112.2140	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHN)(CHHN)(H)	C(CC[5a]CH)(CCHH)(NOO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(CCHN)(CHHN)(H)	C(CC[5a]CH)(CCHH)(NOO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	109.8420	0.000	1	109.8420	0.000	1	109.8420	0.000	1	113.2120	10.001	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:3:1:	3:2:4:	C[5a]-3:C-4:N-4:H-1:	C-4:C-4:C-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN)	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN){2|H<1>}	114.8970	1.723	2	114.8970	2.967	2	114.8970	2.967	2	113.2120	10.001	3	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:3:2:	3:2:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:C-3:O-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(CC[5a]CH)(CCHH)(COO)(OSi)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C(CC[5a]CH)(CCHH)(COO)(OSi)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CC[5a]CH)(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C(CC[5a]CH)(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	113.5300	0.761	2	113.5300	0.579	2	113.5300	0.579	2	113.5300	0.579	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:N-2:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(CH3)(NN)	C(CC[5a]CN)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN)	C(C[5a]C[5a]N[5a])(CCCH)(CH3)(NN)	C(CC[5a]CN)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN){1|C<4>}	111.7380	0.000	1	111.7380	0.000	1	111.3330	0.128	3	110.7206	0.367	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:N-2:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(NN)	C(CC[5a]CN)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN)	C(C[5a]C[5a]N[5a])(CH3)2(NN)	C(CC[5a]CN)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN){1|C<4>}	111.1305	0.103	2	111.1305	0.011	2	111.3330	0.128	3	110.7206	0.367	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C(CC[5a]CO)(F)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C(CC[5a]CO)(F)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<4>}	110.5290	0.000	1	110.5290	0.000	1	110.5290	0.000	1	110.7206	0.367	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(OH)	C(CC[5a]CO)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	C(C[5a]C[5a]N[5a])(CH3)2(OH)	C(CC[5a]CO)(H)3	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<3>}	110.4800	0.522	4	110.4800	0.272	4	110.4800	0.272	4	110.7206	0.367	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:O-2:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	C(CC[5a]CO)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO)	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	C(CC[5a]CO)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO){2|C<3>,2|H<1>}	110.0370	0.000	1	110.0370	0.000	1	110.0370	0.000	1	110.7206	0.367	9	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	C(CC[5a]CO)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	C(CC[5a]CO)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){1|C<4>,1|H<1>,2|C<3>}	111.1080	0.000	1	111.1080	0.000	1	111.1080	0.000	1	110.8270	0.158	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:O-2:	C-4:F-1:F-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	C(CC[5a]CO)(F)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	C(CC[5a]CO)(F)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){1|C<4>,1|H<1>,2|C<3>}	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.8270	0.158	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C(CC[5a]CO)(CCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C(CC[5a]CO)(CCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<4>}	111.5480	0.000	1	111.5480	0.000	1	111.5480	0.000	1	111.4480	0.020	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:3:1:1:	3:2:4:	C[5a]-3:C-4:C-4:O-2:	C-4:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	C(CC[5a]CO)(NC[6a]C)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO)	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	C(CC[5a]CO)(NC[6a]C)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO){2|C<3>,2|H<1>}	111.3480	0.000	1	111.3480	0.000	1	111.3480	0.000	1	111.4480	0.020	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:4:4:1:	3:2:4:	C[5a]-3:C-4:C-4:N-2:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CCCH)(CH3)(NN)	C(CC[5a]CN)(CH3)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN)	C(C[5a]C[5a]N[5a])(CCCH)(CH3)(NN)	C(CC[5a]CN)(CH3)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN){1|C<4>}	111.5610	0.000	1	111.5610	0.000	1	111.5610	0.000	1	111.5610	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:2:	4:4:4:4:	3:2:4:	C[5a]-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-4:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CC3)2(OH)	C(CC[5a]CO)(CH3)3	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO)	C(C[5a]C[5a]S[5a])(CC3)2(OH)	C(CC[5a]CO)(CH3)3	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO){1|H<1>,1|O<2>}	110.0445	0.879	2	110.0445	0.773	2	110.0445	0.773	2	110.0445	0.773	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(NCH)	C(CC[5a]CN)(H)3	C[5a](N[5a]C[5a])(N[5a]O[5a])(CCCN)	C(C[5a]N[5a]2)(CH3)2(NCH)	C(CC[5a]CN)(H)3	C[5a](N[5a]C[5a])(N[5a]O[5a])(CCCN){1|C<3>}	109.2250	2.188	2	109.2250	4.786	2	109.2250	4.786	2	109.2250	4.786	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC3)	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC3){1|C<3>,1|C<4>}	110.0932	0.900	4	110.0932	0.811	4	110.0932	0.811	4	109.9142	0.682	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:N-3:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)2(NHN)	C(CC[5a]CN)(H)3	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCCN)	C(C[5a]N[5a]2)(CH3)2(NHN)	C(CC[5a]CN)(H)3	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCCN)	109.5560	0.769	2	109.5560	0.592	2	109.5560	0.592	2	109.9142	0.682	6	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	109.6040	0.771	2	109.6040	0.594	2	109.6040	0.594	2	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|H<1>,3|C<3>}	111.2540	0.252	2	111.2540	0.063	2	111.2540	0.063	2	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)2(CCO)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)2(CCO)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3){1|H<1>}	109.8995	1.606	2	109.8995	2.579	2	109.8995	2.579	2	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	109.4907	1.483	8	109.4907	2.200	8	109.6524	2.941	17	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	109.3290	1.918	2	109.3290	3.677	2	109.6524	2.941	17	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3){4|C<3>}	109.3740	2.157	4	109.3740	4.653	4	109.6524	2.941	17	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3){1|H<1>}	111.4585	2.541	2	111.4585	6.455	2	109.6524	2.941	17	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3){2|H<1>}	109.0940	0.000	1	109.0940	0.000	1	109.6524	2.941	17	109.8090	2.499	23	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:2:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-3:	C-4:C-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(CC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(CC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){2|C<3>}	109.4287	0.682	4	109.4287	0.465	4	109.4287	0.465	4	109.4287	0.465	4	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(COO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CC[5a]CC)(COO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){2|C<3>}	109.6885	1.645	2	109.6885	2.707	2	109.6885	2.707	2	109.6885	2.707	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:3:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C(CC[5a]CC)(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3){2|H<1>}	110.8080	0.000	1	110.8080	0.000	1	110.8080	0.000	1	110.8080	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	3:3:4:2:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C[5a]-3:C[5a]-3:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]2O)(CH3)2	C(C[5a]N[5a]2)2(CC[5a]CC)(OC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CC[5a]2O)(CH3)2	C(C[5a]N[5a]2)2(CC[5a]CC)(OC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|H<1>}	114.1680	0.000	2	114.1680	0.000	2	114.1680	0.000	2	114.1680	0.000	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	3:4:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)2	C(C[6a]C[6a]2)(CC[5a]CC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)2	C(C[6a]C[6a]2)(CC[5a]CC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	110.6970	0.000	1	110.6970	0.000	1	110.6970	0.000	1	110.6970	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	3:4:3:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C[6a]-3:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3)	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3){2|C<3>}	113.8690	0.000	1	113.8690	0.000	1	113.8690	0.000	1	113.8690	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC3)	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC3){1|C<4>,1|H<1>}	109.2810	0.931	3	109.4627	0.977	15	109.4857	0.863	21	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC3)	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC3){1|Ir<6>,1|C<3>}	109.5714	1.193	9	109.4627	0.977	15	109.4857	0.863	21	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC3)	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC3){1|Pt<4>,1|C<3>}	109.3183	0.383	3	109.4627	0.977	15	109.4857	0.863	21	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])2(CC3)	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])2(CC3){1|Mo<8>}	109.2180	0.592	3	109.5430	0.710	6	109.4857	0.863	21	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])2(CC3)	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])2(CC3){1|Sn<5>}	109.8680	1.053	3	109.5430	0.710	6	109.4857	0.863	21	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC3)	C(C[5a]N[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC3){1|C<3>,1|O<1>}	108.7178	0.272	6	108.7528	0.412	12	108.7528	0.412	12	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC3)	C(C[5a]N[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC3){1|C<3>}	108.7878	0.911	6	108.7528	0.412	12	108.7528	0.412	12	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[5a]N[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	C(C[5a]N[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){1|C<3>,1|N<2>}	109.4963	0.747	3	109.4963	0.558	3	109.4963	0.558	3	109.2423	0.778	36	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CC3)	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CC3){1|N<3>,3|C<3>}	109.7242	0.403	6	109.7242	0.162	6	109.7668	1.615	48	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	109.6253	1.158	3	109.7728	1.831	42	109.7668	1.615	48	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	109.9261	1.542	18	109.7728	1.831	42	109.7668	1.615	48	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3)	C(C[5a]C[5a,6]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	109.6626	1.249	21	109.7728	1.831	42	109.7668	1.615	48	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|H<1>,1|N<2>,2|C<3>}	109.1190	1.711	2	109.9564	0.935	20	109.9709	2.456	29	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|N<2>,1|O<2>,2|C<3>}	109.7670	0.637	3	109.9564	0.935	20	109.9709	2.456	29	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3)	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC3){1|N<2>,3|C<3>}	110.1059	0.933	15	109.9564	0.935	20	109.9709	2.456	29	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3)	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	109.8290	3.116	6	110.0030	6.374	9	109.9709	2.456	29	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3)	C(C[5a]C[5a,6a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC3){1|N<2>,1|N<3>,2|C<3>}	110.3510	0.977	3	110.0030	6.374	9	109.9709	2.456	29	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]2O)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CC[5a]2O)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|H<1>}	107.2130	0.173	4	107.2130	0.030	4	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	107.9390	1.465	2	107.9390	2.147	2	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CC3){1|C<3>,1|N<3>}	109.7727	1.761	3	109.7727	3.102	3	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	109.5633	0.578	12	109.5633	0.334	12	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3){1|B<4>,1|H<1>}	110.5560	0.760	3	110.1046	1.120	12	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3){1|C<3>,1|N<2>}	110.1223	1.606	3	110.1046	1.120	12	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	109.8700	1.006	6	110.1046	1.120	12	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<3>,1|C<4>}	109.5897	1.230	3	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<4>,1|C<4>}	109.6730	0.502	3	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<4>,1|H<1>}	109.8807	0.927	24	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|C<4>}	109.3889	0.956	12	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|N<2>}	109.8083	1.054	6	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	109.6556	1.015	60	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|H<1>}	109.6068	0.638	30	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|N<3>}	109.5582	1.201	9	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|P<3>}	109.4200	1.034	6	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Ir<6>,1|C<3>}	110.4623	0.535	3	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Pd<4>,1|C<4>}	109.3740	1.371	3	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Pd<4>,1|H<1>}	109.8333	1.457	12	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){2|C<4>}	109.5232	0.987	33	109.6485	0.951	204	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC3){1|C<3>}	109.0677	1.791	3	109.0677	3.208	3	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	109.0663	1.902	6	109.0663	3.616	6	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3){2|C<3>}	109.6078	0.671	6	109.6078	0.450	6	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|P<4>}	109.5462	0.919	23	109.5573	0.807	38	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|S<3>}	109.2885	0.660	6	109.5573	0.807	38	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|H<1>,1|N<3>}	109.8587	1.076	6	109.5573	0.807	38	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|Ir<8>,1|C<4>}	109.5773	1.079	3	109.5573	0.807	38	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CC3){1|C<3>,1|N<2>,1|N<3>}	110.0980	1.378	3	110.0980	1.898	3	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]O[5a]N[6])(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]O[5a]N[6])(N[5a]C[5a])(CC3){3|C<4>}	110.0733	2.560	3	110.0733	6.556	3	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3){1|N<2>}	110.0118	1.981	9	110.1420	3.959	24	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3){1|N<3>}	110.2201	2.060	15	110.1420	3.959	24	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3){1|C<4>}	109.5544	1.558	12	109.5040	2.216	15	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3){1|N<2>}	109.3023	1.443	3	109.5040	2.216	15	109.6336	1.365	335	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC3)	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC3){2|C<3>}	109.6090	1.103	3	109.6090	1.218	3	109.4580	0.699	12	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC3)	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC3){1|C<3>}	109.5330	1.165	3	109.5330	1.356	3	109.4580	0.699	12	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC3)	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC3){1|N<3>}	108.8587	0.300	3	108.8587	0.090	3	109.4580	0.699	12	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC3)	C(C[5a]C[5a]O[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC3){1|C<4>,2|C<3>}	109.8313	0.623	3	109.8313	0.388	3	109.4580	0.699	12	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(CCHH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<4>,1|H<1>}	108.9506	0.941	8	108.9506	0.886	8	109.8260	1.295	23	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3){1|Cl<1>,1|C<4>}	110.2097	0.600	3	110.1580	0.791	6	109.8260	1.295	23	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3){2|C<4>}	110.1063	1.269	3	110.1580	0.791	6	109.8260	1.295	23	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC3){1|B<3>,1|C<4>}	110.5273	0.691	3	110.5273	0.477	3	109.8260	1.295	23	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CC3){1|B<3>,1|C<4>}	109.9797	1.234	3	109.9797	1.522	3	109.8260	1.295	23	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<3>,1|H<1>}	110.6413	1.415	3	110.6413	2.002	3	109.8260	1.295	23	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC3)(CH3)2	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]N[5a]2)(CC3)(CH3)2	C(CC[5a]CC)(H)3	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC3)	109.2160	0.769	2	109.2160	0.592	2	109.7035	1.331	8	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]B[5a]C[6a])(N[5a]N[5a])(CC3)	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]B[5a]C[6a])(N[5a]N[5a])(CC3){1|Cl<1>,3|C<3>}	109.8787	1.151	3	109.8787	1.326	3	109.7035	1.331	8	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]B[5x3,4,9x5,6,6]N[5a])(N[5a]N[5a])(CC3)	C(C[5a]N[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]B[5x3,4,9x5,6,6]N[5a])(N[5a]N[5a])(CC3){1|B<5>,4|B<6>}	109.8533	1.650	3	109.8533	2.721	3	109.7035	1.331	8	109.6755	1.433	455	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(CC[5a]CC)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(CC[5a]CC)(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|H<1>,1|S<4>,2|C<3>}	107.0280	0.000	1	107.0280	0.000	1	107.0280	0.000	1	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:F-1:F-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)2(CFFH)	C(CC[5a]CC)(F)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHH)2(CFFH)	C(CC[5a]CC)(F)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	107.7640	0.000	1	107.7640	0.000	1	107.7640	0.000	1	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6]N[5a])(CCHH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a,6]N[5a])(CCHH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	110.7883	1.046	4	110.7883	1.094	4	110.7883	1.094	4	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,3|C<3>}	110.4515	0.332	2	110.4515	0.110	2	110.1605	0.475	4	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)2	C(CC[5a]CC)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	109.8695	0.988	2	109.8695	0.976	2	110.1605	0.475	4	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]H)(CC3){1|C<3>,1|N<3>}	110.2237	1.385	3	110.2237	1.918	3	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CC3){2|C<3>}	110.6213	1.765	3	110.6213	3.116	3	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	110.4714	1.337	12	110.4714	1.787	12	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC3){1|H<1>,2|C<3>}	110.1657	0.924	11	110.1657	0.853	11	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CC3){1|H<1>}	110.6293	2.036	3	110.6293	4.144	3	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	110.6130	1.338	3	110.6210	1.155	15	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3){1|Co<4>,1|C<3>,1|C<4>,1|N<3>}	110.3742	0.521	6	110.6210	1.155	15	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]2)(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3){1|Fe<4>,1|C<3>,1|C<4>,1|N<3>}	110.8718	1.449	6	110.6210	1.155	15	110.4514	1.400	47	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	110.7933	3.435	6	110.7933	11.799	6	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CC3){1|H<1>,1|O<1>}	109.6017	1.372	3	109.6017	1.882	3	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3){2|C<4>}	110.5105	0.460	6	110.5105	0.212	6	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC3){1|C<3>}	110.1063	0.826	12	110.1063	0.682	12	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	109.6340	0.650	21	109.6961	0.519	30	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<3>}	109.8007	0.673	3	109.6961	0.519	30	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<4>}	109.8612	1.040	6	109.6961	0.519	30	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CC3){1|C<4>}	110.2675	2.022	6	110.2675	4.088	6	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3){1|C<4>}	110.1943	2.355	37	110.1943	5.544	37	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|C<4>}	109.6483	0.613	24	109.6054	0.590	33	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|H<1>}	109.6820	0.738	3	109.6054	0.590	33	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|N<3>}	109.3958	1.327	6	109.6054	0.590	33	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CC3){1|C<4>}	110.2123	1.513	6	110.2123	2.290	6	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC3){1|O<2>}	109.6357	0.304	3	109.6357	0.092	3	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	110.4996	1.571	9	110.4996	2.468	9	109.9949	2.502	151	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5a]-3:N[5a]-3:C-4:	C(C[5a]N[5,5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3)	C(C[5a]N[5,5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3){1|C<4>,1|F<1>,1|N<3>,2|H<1>,3|C<3>}	110.4457	3.136	3	110.4457	9.834	3	111.0389	6.738	9	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5a]-3:N[5a]-3:C-4:	C(C[5a]N[5,5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3)	C(C[5a]N[5,5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3){1|Cr<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	111.3170	2.755	3	111.3355	6.531	6	111.0389	6.738	9	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5,5a]-3:N[5a]-3:C-4:	C(C[5a]N[5,5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3)	C(C[5a]N[5,5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3){1|Mo<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	111.3540	2.955	3	111.3355	6.531	6	111.0389	6.738	9	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a,6,6a]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6,6a]C[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CC3)	C(C[5a]N[5a,6,6a]C[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	109.8522	1.098	6	109.8522	1.205	6	109.8522	1.205	6	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC3)	C(C[5a]N[5a,6]C[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	110.5956	2.171	17	110.5956	4.714	17	110.5956	4.714	17	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	110.8293	3.035	3	110.8293	9.212	3	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	110.5687	1.212	3	110.5687	1.468	3	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]C)(CC3){2|C<4>}	111.7108	2.021	6	111.7108	4.085	6	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	110.0213	0.285	3	110.5254	2.764	9	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	110.7775	2.040	6	110.5254	2.764	9	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	110.2311	1.115	18	110.2311	1.243	18	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	110.5087	1.244	6	110.0344	2.999	72	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	109.9912	1.770	66	110.0344	2.999	72	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	110.0760	2.460	6	110.0760	6.051	6	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CH3)3	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	110.9585	1.557	12	110.9585	2.423	12	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(CH3)2	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)2	C(CC[5a]CC)(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	110.2545	1.464	2	110.2545	2.145	2	110.2923	2.932	131	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CC)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CC){2|C<3>,2|C<4>}	109.9292	0.492	4	109.9292	0.242	4	109.9292	0.242	4	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	109.0960	0.646	4	109.2661	0.237	8	109.2721	1.550	30	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){2|H<1>}	109.4363	0.239	4	109.2661	0.237	8	109.2721	1.550	30	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	109.0325	1.486	16	109.2742	2.062	22	109.2721	1.550	30	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){2|H<1>}	109.9188	1.161	6	109.2742	2.062	22	109.2721	1.550	30	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]Fe)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]Fe)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5]CC){2|H<1>}	110.4583	0.466	8	110.4583	0.218	8	110.3821	1.089	14	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C(CC[5a]C[5]C)(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	110.2807	1.583	6	110.2807	2.506	6	110.3821	1.089	14	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C(CC[5a]C[6]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CC)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)2	C(CC[5a]C[6]C)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CC){2|C<3>,2|C<4>}	109.8517	0.838	14	109.8517	0.702	14	109.8517	0.702	14	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5a]-3:C[6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6]C[6]2Sm)(CH3)2	C(CC[5a]C[6]C)(H)3	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CC[6]CC)	C(C[5a]C[5a]N[5a])(C[6]C[6]2Sm)(CH3)2	C(CC[5a]C[6]C)(H)3	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CC[6]CC){1|C<4>,1|H<1>}	110.1287	0.747	4	110.1287	0.559	4	110.1287	0.559	4	110.1318	2.512	437	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:2:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(CC[5a]CC)(OH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3)	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(CC[5a]CC)(OH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3){2|C<3>}	106.6190	0.000	1	106.6190	0.000	1	106.6190	0.000	1	106.6190	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:2:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)2(CFFH)	C(CC[5a]CC)(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHH)2(CFFH)	C(CC[5a]CC)(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	112.9290	0.120	2	112.9290	0.014	2	112.9290	0.014	2	112.9290	0.014	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C(C[5a]C[5a,6]N[5a])(CCHH)(CH3)2	C(CC[5a]CC)(CC[6]O)(H)2	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a,6]N[5a])(CCHH)(CH3)2	C(CC[5a]CC)(CC[6]O)(H)2	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	108.7540	0.085	2	108.7540	0.007	2	108.7540	0.007	2	110.5010	8.578	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CC[5a]CC)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CC[5a]CC)(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,3|C<3>}	107.7030	0.000	1	107.7030	0.000	1	110.9440	21.008	2	110.5010	8.578	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(CC[5a]CC)(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(CC[5a]CC)(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|H<1>,1|S<4>,2|C<3>}	114.1850	0.000	1	114.1850	0.000	1	110.9440	21.008	2	110.5010	8.578	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:3:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(CC[5a]CC)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHN)(CF3)	C(CC[5a]CC)(NOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|H<1>,1|S<4>,2|C<3>}	113.1090	0.000	1	113.1090	0.000	1	113.1090	0.000	1	110.5010	8.578	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:3:3:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)2	C(CC[5a]CC)(CNO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)2	C(CC[5a]CC)(CNO)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	108.5010	0.000	1	108.5010	0.000	1	108.5010	0.000	1	108.5010	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(CC[5a]CC)(CHHO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3)	C(C[5a]C[5a]O[5a])(CC[6a]CH)(CCHH)(CHHO)	C(CC[5a]CC)(CHHO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3){2|C<3>}	109.2410	0.000	1	109.2410	0.000	1	109.2410	0.000	1	111.4550	1.627	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(CCHH)(CH3)2	C(CC[5a]CC)(CC3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(CCHH)(CH3)2	C(CC[5a]CC)(CC3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<4>,1|H<1>}	112.0085	0.357	4	112.0085	0.127	4	112.0085	0.127	4	111.4550	1.627	5	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:C-4:C-4:	N-4:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CHHN)(CH3)2	C(NC[3x6]CoH)(CC[5a]CC)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)2	C(NC[3x6]CoH)(CC[5a]CC)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	112.1210	0.000	1	112.1210	0.000	1	112.1210	0.000	1	112.1210	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	3:4:4:4:	4:4:4:2:	3:2:4:	C[5a]-3:C-4:C-4:C-4:	C-4:C-4:C-4:C-2:	N[5a]-3:N[5a]-2:C-4:	C(C[5a]N[5a]2)(CC3)(CH3)2	C(CC[5a]CC)(CH3)2(CN)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC3)	C(C[5a]N[5a]2)(CC3)(CH3)2	C(CC[5a]CC)(CH3)2(CN)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC3)	107.9780	0.000	1	107.9780	0.000	1	107.9780	0.000	1	107.9780	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	4:3:4:1:	4:1:1:1:	2:2:4:	C[6]-4:C[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(CH3)(H)	C(CC[5a]C[6]H)(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH)	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(CH3)(H)	C(CC[5a]C[6]H)(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH){1|C<3>,1|H<1>}	112.2280	0.000	1	112.2280	0.000	1	112.2280	0.000	1	112.2280	0.000	1	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	4:3:4:1:	4:1:1:1:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[5]CH){1|C<4>}	107.8210	0.000	1	107.8210	0.000	1	110.0855	10.256	2	110.0855	10.256	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	4:3:4:1:	4:1:1:1:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C(CC[5a]C[5]H)(H)3	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH){1|C<4>}	112.3500	0.000	1	112.3500	0.000	1	110.0855	10.256	2	110.0855	10.256	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	4:3:4:1:	4:3:1:1:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C(CC[5a]C[5]H)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C(CC[5a]C[5]H)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	109.8770	0.000	1	109.8770	0.000	1	109.8770	0.000	1	110.5560	0.922	2	111.2902	4.981	6125	111.2902	4.981	6125
490	490	727	0:SP3_SP2_SP3	C	C	C[5a]	4:3:4:1:	4:3:1:1:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]C[5]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]C[5]H)(NOO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	111.2350	0.000	1	111.2350	0.000	1	111.2350	0.000	1	110.5560	0.922	2	111.2902	4.981	6125	111.2902	4.981	6125