930	486	956	0:SP2_SP2_SP3	C	C[3,4,5]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C-3:C-4:H-1:	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	N(CC[3,4,5]O)(CC3)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	N(CC[3,4,5]O)(CC3)(H)	116.2485	0.468	4	116.2485	0.219	4	116.5143	0.211	8	116.5143	0.211	8	116.5315	0.161	13	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3,4,5]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C-3:C-4:H-1:	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	N(CC[3,4,5]O)(CCCH)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	N(CC[3,4,5]O)(CCCH)(H)	116.7800	0.292	4	116.7800	0.085	4	116.5143	0.211	8	116.5143	0.211	8	116.5315	0.161	13	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3,4,5]	N	4:3:1:	4:4:4:3:	4:3:1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[6]-4:C-3:H-1:	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	116.4285	0.188	4	116.4285	0.035	4	116.5590	0.112	5	116.5590	0.112	5	116.5315	0.161	13	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3,4,5]	N	4:3:1:	4:4:4:3:	4:3:1:	C[3,4,5]-4:N-3:O-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[6]-4:C-3:H-1:	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){4|H<1>}	N(C[6]C[6]2H)(CC[3,4,5]O)(H)	117.0810	0.000	1	117.0810	0.000	1	116.5590	0.112	5	116.5590	0.112	5	116.5315	0.161	13	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3,5,5]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3,5,5]-4:N-3:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:C-4:H-1:	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO)	N(CC[3,5,5]O)(CH3)(H)	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO){4|C<3>}	N(CC[3,5,5]O)(CH3)(H)	117.2820	0.000	1	117.2820	0.000	1	117.2820	0.000	1	117.2820	0.000	1	117.2820	0.000	1	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3,5]	N	4:3:1:	4:4:2:3:	3:3:1:	C[3,5]-4:N-3:O-1:	C[3,5]-4:C[5]-4:O[3]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO)	N(C[6a]C[6a]2)(CC[3,5]O)(H)	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO){1|O<2>,3|C<3>}	N(C[6a]C[6a]2)(CC[3,5]O)(H)	116.0070	0.000	1	116.0070	0.000	1	116.0070	0.000	1	116.0070	0.000	1	116.6795	0.905	2	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3,5]	N	4:3:1:	4:4:3:3:	3:4:4:	C[3,5]-4:N-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:C-4:C-4:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO)	N(CC[3,5]O)(CCHH)2	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO){2|H<1>,4|C<3>}	N(CC[3,5]O)(CCHH)2	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	116.6795	0.905	2	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:2:3:	3:3:3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:S[3]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO)	N(C[6a]C[6a]2)(CC[3]O)(CNO)	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[3]O)(CNO)	119.5270	0.000	1	119.5270	0.000	1	119.5270	0.000	1	119.5270	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	3:1:1:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:H-1:H-1:	C(C[3]C[6a]C[3]2)(NHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	N(CC[3]O)(H)2	C(C[3]C[6a]C[3]2)(NHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	N(CC[3]O)(H)2	117.5780	0.000	1	117.5780	0.000	1	117.5780	0.000	1	117.5780	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	3:3:3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[6a]-3:C-3:C-3:	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO)	N(C[6a]C[6a]2)(CC[3]O)(CC[6]O)	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[3]O)(CC[6]O)	119.1990	0.000	1	119.1990	0.000	1	119.1990	0.000	1	119.1990	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	3:4:4:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	N(CC[3]O)(CCHH)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	N(CC[3]O)(CCHH)2	119.0500	0.000	1	119.0500	0.000	1	117.6237	1.326	7	117.6237	1.326	7	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	3:4:4:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO)	N(CC[3]O)(CCCH)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO){2|C<3>,2|H<1>}	N(CC[3]O)(CCCH)2	118.3127	0.336	3	118.3127	0.113	3	117.6237	1.326	7	117.6237	1.326	7	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	3:4:4:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	N(CC[3]O)(CCCH)(CH3)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	N(CC[3]O)(CCCH)(CH3)	116.4593	0.318	3	116.4593	0.101	3	117.6237	1.326	7	117.6237	1.326	7	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	4:3:4:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-4:C-3:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO){2|C<3>,2|H<1>}	N(CC[6a]HH)(CC[3]O)(CCCH)	115.7120	0.000	1	115.7120	0.000	1	115.7140	0.194	5	115.8223	0.225	6	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	4:3:4:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-4:C-3:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO){2|C<3>,2|H<1>}	N(CC[6a]HH)(CC[3]O)(CCHH)	116.0910	0.454	2	116.0910	0.206	2	115.7140	0.194	5	115.8223	0.225	6	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	4:3:4:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-4:C-3:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){2|C<3>,2|H<1>}	N(CC[6a]HH)(CC[3]O)(CCCH)	115.3380	0.041	2	115.3380	0.002	2	115.7140	0.194	5	115.8223	0.225	6	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	3:4:4:3:	4:3:4:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	S-4:C-3:C-4:	C(C[3]C[6a]C[3]2)(NCS)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	N(SC[6a]OO)(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(NCS)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	N(SC[6a]OO)(CC[3]O)(CCHH)	116.3640	0.000	1	116.3640	0.000	1	116.3640	0.000	1	115.8223	0.225	6	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	114.0340	0.420	2	114.0340	0.176	2	114.0340	0.176	2	115.1212	0.976	12	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	115.7532	0.347	8	115.7532	0.120	8	115.3386	0.858	10	115.1212	0.976	12	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	113.6800	0.016	2	113.6800	0.000	2	115.3386	0.858	10	115.1212	0.976	12	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:1:	3:4:3:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[6a]-3:C-4:C-3:	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]O)	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl){2|C<3>}	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]O)	116.2640	0.000	1	116.2640	0.000	1	116.2640	0.000	1	116.2640	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:1:	3:4:4:	C[3]-4:N-3:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C-3:C-4:C-4:	C(C[3]C[3,5]O[3]H)(NCC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	N(CC[3]O)(CCHH)2	C(C[3]C[3,5]O[3]H)(NCC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	N(CC[3]O)(CCHH)2	116.0095	1.012	2	116.0095	1.024	2	116.0095	1.024	2	116.0095	1.024	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:1:	4:3:4:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-4:C-3:C-4:	C(C[3]C[3]O[3]H)(NCC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	N(CC[6a]2H)(CC[3]O)(CCHH)	C(C[3]C[3]O[3]H)(NCC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	N(CC[6a]2H)(CC[3]O)(CCHH)	116.9575	0.100	2	116.9575	0.010	2	116.9575	0.010	2	116.9575	0.010	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:2:	3:1:1:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:C-2:	C-3:H-1:H-1:	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN)	N(CC[3]O)(H)2	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN){2|C<3>}	N(CC[3]O)(H)2	115.8760	0.000	1	115.8760	0.000	1	115.8760	0.000	1	115.8760	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:2:3:3:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:N-3:	C[6a]-3:C-3:H-1:	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:3:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	113.1690	0.000	1	113.1690	0.000	1	113.1690	0.000	1	113.1690	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:3:3:1:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]N[3]H)(NCH)(O)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	N(CC[3]O)(CCCH)(H)	C(C[3]C[3]N[3]H)(NCH)(O)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	N(CC[3]O)(CCCH)(H)	111.8890	0.825	4	111.8890	0.681	4	111.8890	0.681	4	111.8890	0.681	4	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:3:4:3:	3:4:4:	C[3]-4:N-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO)	N(CC[3]O)(CCHH)2	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>,2|O<2>}	N(CC[3]O)(CCHH)2	118.6565	0.317	2	118.6565	0.101	2	118.6565	0.101	2	118.6565	0.101	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:3:4:3:	4:3:4:	C[3]-4:N-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-4:C-3:C-4:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO){2|H<1>,4|C<3>}	N(CC[6a]HH)(CC[3]O)(CCHH)	115.6335	1.289	2	115.6335	1.662	2	115.6335	1.662	2	115.6335	1.662	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:2:3:	3:1:1:	C[3]-4:N-3:O-1:	C[3]-4:C-4:O[3]-2:C-3:	C-3:H-1:H-1:	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	N(CC[3]O)(H)2	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	N(CC[3]O)(H)2	116.6980	0.000	1	116.6980	0.000	1	116.6980	0.000	1	116.6980	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	N(CC[3]O)(H)2	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	N(CC[3]O)(H)2	115.5800	0.000	1	115.5800	0.000	1	115.2685	0.194	2	115.2685	0.194	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	N(CC[3]O)(H)2	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	N(CC[3]O)(H)2	114.9570	0.000	1	114.9570	0.000	1	115.2685	0.194	2	115.2685	0.194	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:2:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3,5]-4:C-3:H-1:	C-3:N-2:H-1:	C(C[3]C[3,5]C[3]H)(NHN)(O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	N(CC[3]O)(NC)(H)	C(C[3]C[3,5]C[3]H)(NHN)(O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	N(CC[3]O)(NC)(H)	116.5840	0.000	1	116.5840	0.000	1	116.5840	0.000	1	116.5840	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2F)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2F)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	N(C[6a]C[6a]2)(CC[3]O)(H)	114.9670	0.000	1	114.9670	0.000	1	114.9670	0.000	1	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	N(CC[3]O)(CNS)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	N(CC[3]O)(CNS)(H)	113.3770	0.000	1	113.3770	0.000	1	113.5330	0.049	2	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(CC[3]O)(CNS)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(CC[3]O)(CNS)(H)	113.6890	0.000	1	113.6890	0.000	1	113.5330	0.049	2	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(C[5a]C[5a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(C[5a]C[5a]2)(CC[3]O)(H)	112.8630	0.000	1	112.8630	0.000	1	114.2585	3.895	2	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	115.6540	0.000	1	115.6540	0.000	1	114.2585	3.895	2	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(C[6a]C[6,6a]C[6a])(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(C[6a]C[6,6a]C[6a])(CC[3]O)(H)	112.9770	0.000	1	112.9770	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	113.5350	0.280	4	113.5350	0.078	4	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	113.8840	0.000	1	113.8840	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	114.2680	0.000	1	114.2680	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	113.0990	0.000	1	113.0990	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[3]O)(H)	114.2960	0.000	1	114.2960	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	115.6110	0.000	1	115.6110	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]N[6a])(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]N[6a])(CC[3]O)(H)	115.0080	0.240	3	115.0080	0.057	3	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	113.6635	1.976	2	113.6635	3.906	2	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[3]O)(H)	113.9020	0.000	1	113.9020	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	114.5950	0.000	1	114.5950	0.000	1	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[3]O)(H)	112.4355	0.764	2	112.4355	0.584	2	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	112.9490	0.223	2	112.9490	0.050	2	113.8044	1.016	21	113.8632	1.043	26	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:C-3:	C(C[3]C[3]2H)(NC[6a]C)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)2	C(C[3]C[3]2H)(NC[6a]C)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)2	117.5520	2.752	2	117.5520	7.574	2	117.5520	7.574	2	117.5520	7.574	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:3:4:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[3]C[3]2H)(NC[6a]C)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(CH3)	C(C[3]C[3]2H)(NC[6a]C)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(CH3)	118.7020	0.000	1	118.7020	0.000	1	118.7020	0.000	1	118.7020	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:N-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3,5]C[3]H)(NCH)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	N(CC[3]O)(CH3)(H)	C(C[3]C[3,5]C[3]H)(NCH)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	N(CC[3]O)(CH3)(H)	111.7880	3.806	2	111.7880	14.483	2	111.7880	14.483	2	113.5102	3.844	8	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(CC[3]O)(CCCH)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	N(CC[3]O)(CCCH)(H)	113.7775	0.463	2	113.7775	0.215	2	114.0843	0.903	6	113.5102	3.844	8	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	N(CC[3]O)(CC3)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	N(CC[3]O)(CC3)(H)	113.4680	0.088	2	113.4680	0.008	2	114.0843	0.903	6	113.5102	3.844	8	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(CC[3]O)(CCHH)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(CC[3]O)(CCHH)(H)	115.9130	0.000	1	115.9130	0.000	1	114.0843	0.903	6	113.5102	3.844	8	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	N(CC[3]O)(CC3)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	N(CC[3]O)(CC3)(H)	114.1020	0.000	1	114.1020	0.000	1	114.0843	0.903	6	113.5102	3.844	8	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:4:	C[3]-4:N-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:F-1:	C-3:C-4:C-4:	C(C[3]C[3,5,6]2F)(NCC)(O)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F)	N(CC[3]O)(CH3)2	C(C[3]C[3,5,6]2F)(NCC)(O)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F){1|C<4>,2|C<3>,6|H<1>}	N(CC[3]O)(CH3)2	116.9680	0.000	1	116.9680	0.000	1	116.9680	0.000	1	117.2873	1.422	3	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:4:	C[3]-4:N-3:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[3]C[3,6]C[3]H)(NCC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	N(CC[3]O)(CCHH)2	C(C[3]C[3,6]C[3]H)(NCC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	N(CC[3]O)(CCHH)2	116.2870	0.000	1	116.2870	0.000	1	116.2870	0.000	1	117.2873	1.422	3	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	3:4:4:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[3]C[3]2H)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	N(CC[3]O)(CCHH)2	C(C[3]C[3]2H)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	N(CC[3]O)(CCHH)2	118.6070	0.000	1	118.6070	0.000	1	118.6070	0.000	1	117.2873	1.422	3	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C-4:C-3:H-1:	C(C[3]C[3]2F)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	N(CC[6a]HH)(CC[3]O)(H)	C(C[3]C[3]2F)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	N(CC[6a]HH)(CC[3]O)(H)	115.4775	0.387	2	115.4775	0.150	2	115.4775	0.150	2	114.8683	0.411	9	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	N(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	N(CC[6a]CH)(CC[3]O)(H)	114.0340	0.383	2	114.0340	0.147	2	114.7222	0.430	6	114.8683	0.411	9	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	N(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	N(CC[6a]CH)(CC[3]O)(H)	115.2185	0.699	2	115.2185	0.489	2	114.7222	0.430	6	114.8683	0.411	9	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	N(CC[6a]HH)(CC[3]O)(H)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	N(CC[6a]HH)(CC[3]O)(H)	114.9140	0.000	2	114.9140	0.000	2	114.7222	0.430	6	114.8683	0.411	9	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[3]C[3]2H)(NC[5]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[5]C[5]2Fe)(CC[3]O)(H)	C(C[3]C[3]2H)(NC[5]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	N(C[5]C[5]2Fe)(CC[3]O)(H)	114.5270	0.000	1	114.5270	0.000	1	114.5270	0.000	1	114.8683	0.411	9	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:2:	3:1:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:H-1:H-1:	C(C[3]C[3]2C)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	N(CC[3]O)(H)2	C(C[3]C[3]2C)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	N(CC[3]O)(H)2	117.8370	0.000	1	117.8370	0.000	1	117.8370	0.000	1	117.8370	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:2:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(CN)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(CN)	N(C[6a]C[6a]2)(CC[3]O)(H)	115.5220	0.000	1	115.5220	0.000	1	115.5220	0.000	1	115.5220	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:2:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:O-2:	C-3:C-4:H-1:	C(C[3]C[3]2O)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(ON)	N(CC[3]O)(CCHH)(H)	C(C[3]C[3]2O)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(ON)	N(CC[3]O)(CCHH)(H)	116.4130	0.000	1	116.4130	0.000	1	116.4130	0.000	1	116.4130	0.000	1	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CCN)(CNO)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CCN)(CNO)	N(C[6a]C[6a]2)(CC[3]O)(H)	117.6290	0.000	1	117.6290	0.000	1	115.0921	1.421	10	115.0921	1.421	10	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	N(C[6a]C[6a]2)(CC[3]O)(H)	113.0500	0.000	1	113.0500	0.000	1	115.0921	1.421	10	115.0921	1.421	10	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	115.0302	0.555	8	115.0302	0.308	8	115.0921	1.421	10	115.0921	1.421	10	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(NCH)	N(CC[3]O)(CCCH)(H)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(NCH)	N(CC[3]O)(CCCH)(H)	116.2874	0.689	13	116.2874	0.475	13	116.2745	0.996	16	116.2745	0.996	16	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	N(CC[3]O)(CH3)(H)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	N(CC[3]O)(CH3)(H)	117.4460	0.438	2	117.4460	0.192	2	116.2745	0.996	16	116.2745	0.996	16	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH)	N(CC[3]O)(CCCH)(H)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	N(CC[3]O)(CCCH)(H)	113.7640	0.000	1	113.7640	0.000	1	116.2745	0.996	16	116.2745	0.996	16	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:4:4:	C[3]-4:N-3:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:C-4:C-4:	C(C[3]C[3,5]2C[6a])(NCC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO)	N(CC[3]O)(CCHH)2	C(C[3]C[3,5]2C[6a])(NCC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO){1|N<3>,4|C<3>,4|H<1>}	N(CC[3]O)(CCHH)2	119.2125	0.900	2	119.2125	0.810	2	119.2125	0.810	2	119.2125	0.810	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:H-1:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	N(CC[3]O)(CCCH)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	N(CC[3]O)(CCCH)(H)	118.0440	0.206	2	118.0440	0.043	2	118.0440	0.043	2	118.0440	0.043	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:4:3:	3:4:4:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:C-4:	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	N(CC[3]O)(CCCH)2	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	N(CC[3]O)(CCCH)2	118.7040	0.000	1	118.7040	0.000	1	118.9340	0.106	2	118.9340	0.106	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:4:3:	3:4:4:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:C-4:	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	N(CC[3]O)(CCHH)2	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	N(CC[3]O)(CCHH)2	119.1640	0.000	1	119.1640	0.000	1	118.9340	0.106	2	118.9340	0.106	2	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:4:3:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:C-3:H-1:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	N(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	N(CC[6a]CH)(CC[3]O)(H)	115.5360	0.642	2	115.5360	0.412	2	114.9340	1.241	5	114.9340	1.241	5	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:4:3:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:C-3:H-1:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	N(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	N(CC[6a]CH)(CC[3]O)(H)	113.7860	0.014	2	113.7860	0.000	2	114.9340	1.241	5	114.9340	1.241	5	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP2_SP3	C	C[3]	N	4:3:1:	4:4:4:3:	4:3:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:C-3:H-1:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	N(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	N(CC[6a]CH)(CC[3]O)(H)	116.0260	0.000	1	116.0260	0.000	1	114.9340	1.241	5	114.9340	1.241	5	115.4628	3.644	137	115.5814	3.404	153
930	486	956	0:SP2_SP3_SP3	C	C[3,5]	N	4:3:1:	4:4:3:3:	3:4:2:	C[3,5]-4:N-3:O-1:	C[3,5,6]-4:C[3]-4:N[5]-3:C-3:	C-3:C-4:O-2:	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO)	N(CC[3,5]O)(CH3)(OC)	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO){1|N<3>,2|C<3>,3|H<1>}	N(CC[3,5]O)(CH3)(OC)	116.7970	0.000	1	116.7970	0.000	1	116.7970	0.000	1	116.7970	0.000	1	116.7970	0.000	1	116.9000	1.786	5
930	486	956	0:SP2_SP3_SP3	C	C[3]	N	4:3:1:	4:2:3:1:	3:3:1:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)(H)	114.9160	0.000	1	114.9160	0.000	1	114.9160	0.000	1	114.9160	0.000	1	116.9257	2.377	4	116.9000	1.786	5
930	486	956	0:SP2_SP3_SP3	C	C[3]	N	4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(NCH)	N(CC[3]O)(CCCH)(H)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(NCH)	N(CC[3]O)(CCCH)(H)	116.5180	0.000	1	116.5180	0.000	1	116.5180	0.000	1	116.5180	0.000	1	116.9257	2.377	4	116.9000	1.786	5
930	486	956	0:SP2_SP3_SP3	C	C[3]	N	4:3:1:	4:4:4:3:	3:4:2:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:O-2:	C(C[3]C[3]2C)(NCO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	N(CC[3]O)(CH3)(OC)	C(C[3]C[3]2C)(NCO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	N(CC[3]O)(CH3)(OC)	118.1345	0.052	2	118.1345	0.003	2	118.1345	0.003	2	118.1345	0.003	2	116.9257	2.377	4	116.9000	1.786	5
930	486	977	0:SP2_SP-NON_SP3	C	C[3,5,5]	S	4:2:1:	4:4:4:3:	3:	C[3,5,5]-4:O-2:S-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS)	S(CC[3,5,5]O)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS){1|C<2>,3|C<3>}	S(CC[3,5,5]O)	123.4190	0.000	1	123.4190	0.000	1	123.4190	0.000	1	123.4190	0.000	1	123.4190	0.000	1	123.4190	0.000	1
930	486	983	0:SP2_SP1_SP3	C	C[3]	C	3:4:2:	4:4:3:1:	3:2:	C[6a]-3:C[3]-4:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-2:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(CC[6a]C[3])(CRu)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(CC[6a]C[3])(CRu)	119.5570	0.000	1	119.5570	0.000	1	119.5570	0.000	1	119.5570	0.000	1	120.1428	4.564	5	120.1428	4.564	5
930	486	983	0:SP2_SP1_SP3	C	C[3]	C	3:4:2:	4:4:3:3:	3:3:	C[6a]-3:C[3]-4:C-2:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C(CC[5a]C[6a])(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C(CC[5a]C[6a])(CC[6a]C[3])	118.5410	0.000	1	118.5410	0.000	1	118.5410	0.000	1	118.5410	0.000	1	120.1428	4.564	5	120.1428	4.564	5
930	486	983	0:SP2_SP1_SP3	C	C[3]	C	4:2:2:	4:4:3:1:	3:1:	C[3]-4:C-2:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:N-1:	C(C[3]C[3]2H)(CC)(CN)	C[3](C[3]C[3]HH)2(CCC)(H)	C(CC[3]C)(N)	C(C[3]C[3]2H)(CC)(CN)	C[3](C[3]C[3]HH)2(CCC)(H)	C(CC[3]C)(N)	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1	120.1428	4.564	5	120.1428	4.564	5
930	486	983	0:SP2_SP1_SP3	C	C[3]	C	4:2:2:	4:4:3:1:	3:3:	C[3]-4:C-2:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:	C(C[3]C[3]2H)(CC)(CN)	C[3](C[3]C[3]HH)2(CCC)(H)	C(CC[6a]C)(CC[3]C)	C(C[3]C[3]2H)(CC)(CN)	C[3](C[3]C[3]HH)2(CCC)(H)	C(CC[6a]C)(CC[3]C)	123.1240	0.000	1	123.1240	0.000	1	123.1240	0.000	1	123.1240	0.000	1	120.1428	4.564	5	120.1428	4.564	5
930	486	983	0:SP2_SP1_SP3	C	C[3]	C	4:4:2:	4:4:3:3:	3:1:	C[3]-4:Si-4:C-2:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C-3:O-1:	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC)	C(CC[3]Si)(O)	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(CC[3]Si)(O)	121.4990	0.000	1	121.4990	0.000	1	121.4990	0.000	1	121.4990	0.000	1	120.1428	4.564	5	120.1428	4.564	5
930	486	992	0:SP2_SP3_SP3	C	C[3]	P	4:4:3:	4:4:3:2:	3:3:3:1:	C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:O-1:	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	C[3](C[3]C[3]HH)2(CCP)(OH)	P(C[6a]C[6a]2)2(CC[3]C)(O)	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	C[3](C[3]C[3]HH)2(CCP)(OH)	P(C[6a]C[6a]2)2(CC[3]C)(O)	112.0180	0.000	1	112.0180	0.000	1	112.0180	0.000	1	112.0180	0.000	1	112.0180	0.000	1	112.0180	0.000	1
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	C-2:C-4:C-4:	C-3:F-1:F-1:F-1:	C-3:F-1:F-1:F-1:	C(CC[5])(CF3)2	C(CCC)(F)3	C(CCC)(F)3	C(CC[5])(CF3)2	C(CCC)(F)3	C(CCC)(F)3	117.3310	0.000	1	117.3310	0.000	1	117.3310	0.000	1	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	C-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5])(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[5])(CH3)2	C(CCC)(H)3	C(CCC)(H)3	116.2575	0.216	2	116.2575	0.047	2	116.2575	0.047	2	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:D-1:D-1:D-1:	C-3:D-1:D-1:D-1:	C(NN[6])(CD3)2	C(CCN)(D)3	C(CCN)(D)3	C(NN[6])(CD3)2	C(CCN)(D)3	C(CCN)(D)3	121.2293	5.557	3	121.2293	30.882	3	121.2293	30.882	3	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:F-1:F-1:F-1:	C-3:F-1:F-1:F-1:	C(NN[4])(CF3)2	C(CCN)(F)3	C(CCN)(F)3	C(NN[4])(CF3)2	C(CCN)(F)3	C(CCN)(F)3	116.1855	0.463	2	116.1855	0.215	2	116.1855	0.215	2	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NN[5])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NN[5])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.1073	0.561	3	117.1073	0.315	3	119.1994	14.810	10	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NN[5a])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NN[5a])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.5643	0.926	4	117.5643	0.857	4	119.1994	14.810	10	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NN[6])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NN[6])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	126.1575	2.869	2	126.1575	8.230	2	119.1994	14.810	10	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:1:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NN[6a])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NN[6a])(CH3)2	C(CCN)(H)3	C(CCN)(H)3	118.1000	0.000	1	118.1000	0.000	1	119.1994	14.810	10	118.7722	14.316	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:3:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:Cl-1:Cl-1:H-1:	C(NC[6a])(CCl2H)(CCHH)	C(CCN)(CNO)(H)2	C(CCN)(Cl)2(H)	C(NC[6a])(CCl2H)(CCHH)	C(CCN)(CNO)(H)2	C(CCN)(Cl)2(H)	118.8080	0.000	1	118.8080	0.000	1	118.8080	0.000	1	117.1750	1.847	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:3:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a])(CCHH)(CH3)	C(CCN)(CNO)(H)2	C(CCN)(H)3	C(NC[6a])(CCHH)(CH3)	C(CCN)(CNO)(H)2	C(CCN)(H)3	117.3815	0.371	2	117.3815	0.138	2	117.0117	1.726	10	117.1750	1.847	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:3:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a])(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	C(NC[6a])(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	116.4818	1.426	6	116.4818	2.033	6	117.0117	1.726	10	117.1750	1.847	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:3:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a])(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	C(CCN)(H)3	C(NC[6a])(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	C(CCN)(H)3	117.8460	0.000	1	117.8460	0.000	1	117.0117	1.726	10	117.1750	1.847	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:3:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NN[5a])(CCHH)(CH3)	C(CCN)(CNS)(H)2	C(CCN)(H)3	C(NN[5a])(CCHH)(CH3)	C(CCN)(CNS)(H)2	C(CCN)(H)3	118.6170	0.000	1	118.6170	0.000	1	117.0117	1.726	10	117.1750	1.847	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:3:1:1:	4:4:4:3:	N-2:C-4:C-4:	P-3:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(NC[6a])(CHHP)(CC3)	C(PClC)(CCN)(H)2	C(CH3)3(CCN)	C(NC[6a])(CHHP)(CC3)	C(PClC)(CCN)(H)2	C(CH3)3(CCN)	119.8195	1.358	2	119.8195	1.845	2	119.8195	1.845	2	119.8195	1.845	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	3:3:3:1:	3:1:1:1:	N-2:C-4:C-4:	C-3:C-3:C-3:H-1:	C-3:F-1:F-1:F-1:	C(NC[6a])(CCCH)(CF3)	C(CC[6a]N)(CCN)(COO)(H)	C(CCN)(F)3	C(NC[6a])(CCCH)(CF3)	C(CC[6a]N)(CCN)(COO)(H)	C(CCN)(F)3	114.3950	0.000	1	114.3950	0.000	1	114.3950	0.000	1	114.3950	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(NC[6])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	116.4330	0.000	1	116.4330	0.000	1	114.9780	1.240	5	114.9780	1.240	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:1:1:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(NC[6a])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	114.6142	0.878	4	114.6142	0.772	4	114.9780	1.240	5	114.9780	1.240	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:1:1:	4:3:1:1:	N-2:C-4:C-4:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(NC[5a])(CCHH)(CHHS)	C(SC[6a]OO)(CCN)(H)2	C(CCHN)(CCN)(H)2	C(NC[5a])(CCHH)(CHHS)	C(SC[6a]OO)(CCN)(H)2	C(CCHN)(CCN)(H)2	116.2500	0.000	1	116.2500	0.000	1	116.2500	0.000	1	116.2500	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:3:1:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a])(CCCH)(CH3)	C(CCCH)(CCN)2(H)	C(CCN)(H)3	C(NC[6a])(CCCH)(CH3)	C(CCCH)(CCN)2(H)	C(CCN)(H)3	115.8810	1.077	4	115.8810	1.160	4	118.2093	5.679	9	118.2093	5.679	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:3:1:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a])(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	C(CCN)(H)3	C(NC[6a])(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	C(CCN)(H)3	119.4860	0.055	2	119.4860	0.003	2	118.2093	5.679	9	118.2093	5.679	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:3:1:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NN[5a])(CCCH)(CH3)	C(CCHH)(CCN)(CNO)(H)	C(CCN)(H)3	C(NN[5a])(CCCH)(CH3)	C(CCHH)(CCN)(CNO)(H)	C(CCN)(H)3	120.9695	0.477	2	120.9695	0.228	2	118.2093	5.679	9	118.2093	5.679	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:3:1:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NN[5a])(CCCH)(CH3)	C(CH3)(CCN)(CNO)(H)	C(CCN)(H)3	C(NN[5a])(CCCH)(CH3)	C(CH3)(CCN)(CNO)(H)	C(CCN)(H)3	119.4490	0.000	1	119.4490	0.000	1	118.2093	5.679	9	118.2093	5.679	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:3:3:2:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-3:C-3:C-2:	C-3:F-1:F-1:F-1:	C(NC[6a])(CC3)(CF3)	C(CC[5a]HH)(CCN)(COO)(CN)	C(CCN)(F)3	C(NC[6a])(CC3)(CF3)	C(CC[5a]HH)(CCN)(COO)(CN)	C(CCN)(F)3	117.5830	0.000	1	117.5830	0.000	1	117.5830	0.000	1	117.5830	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:3:1:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NN[5])(CCCH)(CH3)	C(CC[6a]HH)(CCHH)(CCN)(H)	C(CCN)(H)3	C(NN[5])(CCCH)(CH3)	C(CC[6a]HH)(CCHH)(CCN)(H)	C(CCN)(H)3	117.8260	0.000	1	117.8260	0.000	1	117.8260	0.000	1	116.9970	0.520	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:3:1:	3:1:1:1:	N-2:C-4:C-4:	N-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a])(CCHN)(CH3)	C(NC[6a]HH)(CH3)(CCN)(H)	C(CCN)(H)3	C(NC[6a])(CCHN)(CH3)	C(NC[6a]HH)(CH3)(CCN)(H)	C(CCN)(H)3	116.5825	0.097	2	116.5825	0.009	2	116.5825	0.009	2	116.9970	0.520	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:3:1:	4:3:1:1:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HH)(CH3)(CCN)(H)	C(CH3)(CCN)(H)2	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HH)(CH3)(CCN)(H)	C(CH3)(CCN)(H)2	116.5220	0.000	1	116.5220	0.000	1	117.4720	1.805	2	117.4720	1.805	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:3:1:	4:3:1:1:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(CCN)(H)	C(CH3)(CCN)(H)2	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(CCN)(H)	C(CH3)(CCN)(H)2	118.4220	0.000	1	118.4220	0.000	1	117.4720	1.805	2	117.4720	1.805	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:3:1:	4:4:3:1:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(NN[5])(CCCH)2	C(CCCH)(CH3)(CCN)(H)	C(CH3)2(CCN)(H)	C(NN[5])(CCCH)2	C(CCCH)(CH3)(CCN)(H)	C(CH3)2(CCN)(H)	118.6930	0.000	1	118.6930	0.000	1	118.6930	0.000	1	118.6930	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:3:3:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(NN[5a])(CC3)(CH3)	C(CCHH)2(CCN)(CNO)	C(CCN)(H)3	C(NN[5a])(CC3)(CH3)	C(CCHH)2(CCN)(CNO)	C(CCN)(H)3	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:4:3:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[5a])(CC3)(CH3)	C(CH3)3(CCN)	C(CCN)(H)3	C(NC[5a])(CC3)(CH3)	C(CH3)3(CCN)	C(CCN)(H)3	116.9090	0.000	1	116.9090	0.000	1	117.2275	0.203	2	117.2275	0.203	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:4:3:	3:1:1:1:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a])(CC3)(CH3)	C(CCHN)(CH3)2(CCN)	C(CCN)(H)3	C(NC[6a])(CC3)(CH3)	C(CCHN)(CH3)2(CCN)	C(CCN)(H)3	117.5460	0.000	1	117.5460	0.000	1	117.2275	0.203	2	117.2275	0.203	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	2:4:4:	4:4:4:3:	3:3:1:1:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C(NC[6a])(CCHH)(CC3)	C(CH3)3(CCN)	C(CCN)2(H)2	C(NC[6a])(CCHH)(CC3)	C(CH3)3(CCN)	C(CCN)2(H)2	116.8695	6.162	2	116.8695	37.976	2	116.8695	37.976	2	116.8695	37.976	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:Cl-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[3]Cl)(CClHH)(CH3)	C(CCC)(Cl)(H)2	C(CCC)(H)3	C(CC[3]Cl)(CClHH)(CH3)	C(CCC)(Cl)(H)2	C(CCC)(H)3	116.1330	0.000	1	116.1330	0.000	1	116.1330	0.000	1	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:F-1:F-1:F-1:	C-3:F-1:F-1:F-1:	C(CC[5]C)(CF3)2	C(CCC)(F)3	C(CCC)(F)3	C(CC[5]C)(CF3)2	C(CCC)(F)3	C(CCC)(F)3	113.9890	0.899	2	113.9890	0.809	2	113.9890	0.809	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:F-1:F-1:F-1:	C-3:H-1:H-1:H-1:	C(CC[6a]Cl)(CF3)(CH3)	C(CCC)(F)3	C(CCC)(H)3	C(CC[6a]Cl)(CF3)(CH3)	C(CCC)(F)3	C(CCC)(H)3	113.4050	0.000	1	113.4050	0.000	1	113.4050	0.000	1	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[3]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[3]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	115.3075	1.364	8	115.3075	1.859	8	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[3]O)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[3]O)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	116.1020	0.000	1	116.1020	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[4]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[4]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	113.9865	0.309	2	113.9865	0.095	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]Br)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[5]Br)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	113.5180	0.000	1	113.5180	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[5]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	112.4995	0.543	4	112.4995	0.295	4	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]Cl)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[5]Cl)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.4315	0.144	2	114.4315	0.021	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[5]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.6463	0.657	15	114.6463	0.432	15	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[5a]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.6887	0.875	3	114.6887	0.765	3	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6,6]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6,6]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.2960	0.000	1	114.2960	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	113.4610	1.032	2	113.4610	1.066	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.7585	0.368	20	114.7585	0.135	20	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]2)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6a]2)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.3780	0.164	2	114.3780	0.027	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6a]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	112.3810	0.000	1	112.3810	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]C[5])(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6a]C[5])(CH3)2	C(CCC)(H)3	C(CCC)(H)3	113.6440	0.000	1	113.6440	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]Cl)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6a]Cl)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.7990	0.000	1	114.7990	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6a]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.3820	0.429	2	114.3820	0.184	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]N)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CC[6a]N)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.2670	0.944	5	114.2670	0.891	5	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCrH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CCrH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	111.8545	0.424	2	111.8545	0.179	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CFeC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CFeC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	116.0190	0.000	1	116.0190	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CIrC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CIrC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	111.0270	0.000	1	111.0270	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[4]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CN[4]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	114.4470	0.000	1	114.4470	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5a]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CN[5a]C)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	113.9830	0.000	1	113.9830	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[6]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CN[6]H)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	115.3580	0.000	1	115.3580	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(COsC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(COsC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	113.9225	0.457	2	113.9225	0.209	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CPdC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CPdC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	115.8650	0.000	1	115.8650	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CPtC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CPtC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	116.1015	0.316	2	116.1015	0.100	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CRuC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CRuC)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	116.3910	0.392	2	116.3910	0.153	2	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSiH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CSiH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	112.9920	0.000	1	112.9920	0.000	1	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CZnH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CZnH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	112.9617	0.428	4	112.9617	0.183	4	114.4091	1.351	90	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[3]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2)(CH3)2	C(CC[3]C)(H)3	C(CC[3]C)(H)3	C(C[3]C[3]2)(CH3)2	C(CC[3]C)(H)3	C(CC[3]C)(H)3	117.0170	0.000	1	117.0170	0.000	1	117.0170	0.000	1	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4,5]C[4])(CH3)2	C(CC[4]C)(H)3	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CH3)2	C(CC[4]C)(H)3	C(CC[4]C)(H)3	116.5420	0.000	1	116.5420	0.000	1	116.1003	0.165	3	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2)(CH3)2	C(CC[4]C)(H)3	C(CC[4]C)(H)3	C(C[4]C[4]2)(CH3)2	C(CC[4]C)(H)3	C(CC[4]C)(H)3	116.0150	0.000	1	116.0150	0.000	1	116.1003	0.165	3	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]S[4])(CH3)2	C(CC[4]C)(H)3	C(CC[4]C)(H)3	C(C[4]C[4]S[4])(CH3)2	C(CC[4]C)(H)3	C(CC[4]C)(H)3	115.7440	0.000	1	115.7440	0.000	1	116.1003	0.165	3	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5,5]C[3,5,5]2)(CH3)2	C(CC[5,5]C)(H)3	C(CC[5,5]C)(H)3	C(C[5,5]C[3,5,5]2)(CH3)2	C(CC[5,5]C)(H)3	C(CC[5,5]C)(H)3	114.8283	0.089	3	114.8283	0.008	3	114.8217	0.280	13	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5,5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C(CC[5,5]C)(H)3	C(C[5,5]C[5,5,6]2)(CH3)2	C(CC[5,5]C)(H)3	C(CC[5,5]C)(H)3	114.8197	0.609	10	114.8197	0.371	10	114.8217	0.280	13	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5,6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)3	C(C[5,6]C[5,5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)3	114.4420	0.000	1	114.4420	0.000	1	114.0120	0.370	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5,6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5,6]C[5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)3	C(C[5,6]C[5,6]2)(CH3)2	C(CC[5,6]C)(H)3	C(CC[5,6]C)(H)3	113.5820	0.000	1	113.5820	0.000	1	114.0120	0.370	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	112.8312	2.368	4	112.8312	5.609	4	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5,5]P[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	113.9241	0.438	7	113.9241	0.192	7	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	114.2345	0.478	6	114.2345	0.228	6	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	114.5730	0.452	8	114.5730	0.204	8	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5,6a]N[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	115.6750	0.000	1	115.6750	0.000	1	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5]2)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	114.5240	0.986	37	114.5240	0.972	37	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]N[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5]N[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	110.1973	0.672	3	110.1973	0.451	3	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]N[4,5]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]N[4,5]C[5])(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	115.1030	0.000	1	115.1030	0.000	1	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]S[5]2)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]S[5]2)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	117.7570	0.000	1	117.7570	0.000	1	114.2250	1.987	68	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[3,6]C[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]C[3,6]C[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	113.8795	0.654	2	113.8795	0.428	2	112.7518	11.146	36	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]C[5,6]C[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	112.7350	1.339	6	112.7350	1.792	6	112.7518	11.146	36	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]C[6,6]C[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	112.5013	0.686	3	112.5013	0.470	3	112.7518	11.146	36	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[6,6a]N[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]C[6,6a]N[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	114.5090	0.000	1	114.5090	0.000	1	112.7518	11.146	36	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]C[6]2)(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	112.4665	4.172	22	112.4665	17.403	22	112.7518	11.146	36	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[6]O[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]C[6]O[6])(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	115.2760	0.000	1	115.2760	0.000	1	112.7518	11.146	36	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]S[6]2)(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]S[6]2)(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	113.3430	0.000	1	113.3430	0.000	1	112.7518	11.146	36	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6a]B[6a]2)(CH3)2	C(CC[6a]C)(H)3	C(CC[6a]C)(H)3	C(C[6a]B[6a]2)(CH3)2	C(CC[6a]C)(H)3	C(CC[6a]C)(H)3	110.6900	0.000	1	110.6900	0.000	1	115.5141	64.540	14	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6a]C[6a]2)(CH3)2	C(CC[6a]C)(H)3	C(CC[6a]C)(H)3	C(C[6a]C[6a]2)(CH3)2	C(CC[6a]C)(H)3	C(CC[6a]C)(H)3	115.8852	8.236	13	115.8852	67.830	13	115.5141	64.540	14	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]H)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NC[6a]H)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	118.9405	0.149	4	118.9405	0.022	4	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Pd)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NC[6a]Pd)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.0680	0.000	1	117.0680	0.000	1	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NCoN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NCoN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.2020	0.000	1	117.2020	0.000	1	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NCuN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NCuN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.6990	0.000	1	117.6990	0.000	1	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NIrH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NIrH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	115.7783	1.359	3	115.7783	1.847	3	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NNiN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NNiN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	116.7263	0.264	6	116.7263	0.070	6	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NNiO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NNiO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	119.1085	0.453	2	119.1085	0.205	2	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NOsO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NOsO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	119.8400	0.000	1	119.8400	0.000	1	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NPdC)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NPdC)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	114.5010	0.000	1	114.5010	0.000	1	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NPdH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NPdH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.2360	0.656	3	117.2360	0.431	3	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NPdO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NPdO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	118.9880	0.703	2	118.9880	0.494	2	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NPtH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NPtH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	116.8096	0.350	9	116.8096	0.122	9	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NPtO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NPtO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.5497	1.290	3	117.5497	1.664	3	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NRhH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NRhH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	116.2363	0.701	6	116.2363	0.491	6	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NRhN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NRhN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.2520	0.000	1	117.2520	0.000	1	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NRuN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NRuN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	116.2667	0.752	3	116.2667	0.566	3	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NSnN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NSnN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.0400	0.494	5	117.0400	0.244	5	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NZnN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NZnN)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	117.9062	0.616	6	117.9062	0.379	6	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NZnO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NZnO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	119.1390	0.129	2	119.1390	0.017	2	117.2664	1.432	60	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(N[5]C[5]P[5])(CH3)2	C(CN[5]C)(H)3	C(CN[5]C)(H)3	C(N[5]C[5]P[5])(CH3)2	C(CN[5]C)(H)3	C(CN[5]C)(H)3	119.5000	0.000	1	119.5000	0.000	1	117.6700	6.698	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[5]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(N[5]Si[5,5]N[5])(CH3)2	C(CN[5]C)(H)3	C(CN[5]C)(H)3	C(N[5]Si[5,5]N[5])(CH3)2	C(CN[5]C)(H)3	C(CN[5]C)(H)3	115.8400	0.000	1	115.8400	0.000	1	117.6700	6.698	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	N[6]-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(N[6]C[6,6a]C[6])(CH3)2	C(CN[6]C)(H)3	C(CN[6]C)(H)3	C(N[6]C[6,6a]C[6])(CH3)2	C(CN[6]C)(H)3	C(CN[6]C)(H)3	112.5000	0.447	2	112.5000	0.200	2	112.5000	0.200	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	O-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(OLi2)(CH3)2	C(CCO)(H)3	C(CCO)(H)3	C(OLi2)(CH3)2	C(CCO)(H)3	C(CCO)(H)3	118.2625	0.367	2	118.2625	0.135	2	118.2625	0.135	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(PC[6]C)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(PC[6]C)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	110.0930	0.000	1	110.0930	0.000	1	114.3505	36.253	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	P-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(POsC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(POsC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	118.6080	0.000	1	118.6080	0.000	1	114.3505	36.253	2	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	Si-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(SiCO)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	C(SiCO)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	107.9930	2.517	2	107.9930	6.337	2	106.9397	6.497	3	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	Si-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(SiSiC)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	C(SiSiC)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	104.8330	0.000	1	104.8330	0.000	1	106.9397	6.497	3	114.7890	8.108	302	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:2:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:C-2:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CC[6a]2)(CCHH)(CF3)	C(CCC)(CN)(H)2	C(CCC)(F)3	C(CC[6a]2)(CCHH)(CF3)	C(CCC)(CN)(H)2	C(CCC)(F)3	113.4730	0.000	1	113.4730	0.000	1	113.4730	0.000	1	114.0113	1.694	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:2:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CC[6a]C)(CHHO)(CF3)	C(CCC)(OC)(H)2	C(CCC)(F)3	C(CC[6a]C)(CHHO)(CF3)	C(CCC)(OC)(H)2	C(CCC)(F)3	114.6380	0.000	1	114.6380	0.000	1	114.6380	0.000	1	114.0113	1.694	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:2:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(CCC)(H)3	C(CC[5]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(CCC)(H)3	115.3210	0.584	2	115.3210	0.341	2	113.9987	2.145	7	114.0113	1.694	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:2:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(CCC)(H)3	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(CCC)(H)3	112.5040	0.000	1	112.5040	0.000	1	113.9987	2.145	7	114.0113	1.694	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:2:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(CCC)(H)3	C(CC[6]H)(CHHO)(CH3)	C(CCC)(OH)(H)2	C(CCC)(H)3	113.3705	0.216	2	113.3705	0.047	2	113.9987	2.145	7	114.0113	1.694	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:2:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(CCC)(H)3	C(CC[6a]H)(CHHO)(CH3)	C(CCC)(OC)(H)2	C(CCC)(H)3	114.0520	2.441	2	114.0520	5.958	2	113.9987	2.145	7	114.0113	1.694	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:C-3:F-1:F-1:	C-3:H-1:H-1:H-1:	C(CC[6a]B[5])(CCFF)(CH3)	C(CCC)(COO)(F)2	C(CCC)(H)3	C(CC[6a]B[5])(CCFF)(CH3)	C(CCC)(COO)(F)2	C(CCC)(H)3	114.4320	0.000	1	114.4320	0.000	1	114.4320	0.000	1	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CC[6a]H)(CCHH)(CF3)	C(CC[6]O)(CCC)(H)2	C(CCC)(F)3	C(CC[6a]H)(CCHH)(CF3)	C(CC[6]O)(CCC)(H)2	C(CCC)(F)3	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CC[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]H)(CCHH)(CH3)	C(CC[5]H)(CCC)(H)2	C(CCC)(H)3	114.9768	0.686	5	114.9768	0.470	5	114.9768	0.470	5	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]H)(CHHN)(CH3)	C(CCC)(NSS)(H)2	C(CCC)(H)3	C(CC[6a]H)(CHHN)(CH3)	C(CCC)(NSS)(H)2	C(CCC)(H)3	115.1490	0.000	1	115.1490	0.000	1	115.1490	0.000	1	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4,5]C[4])(CHHN)(CH3)	C(CC[4]C)(NCS)(H)2	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CHHN)(CH3)	C(CC[4]C)(NCS)(H)2	C(CC[4]C)(H)3	112.9270	0.000	1	112.9270	0.000	1	112.9270	0.000	1	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCH)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCH)(H)2	C(CC[5]C)(H)3	115.1950	0.000	1	115.1950	0.000	1	115.1950	0.000	1	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C(CC[5]C)(H)3	113.9150	0.000	1	113.9150	0.000	1	113.9150	0.000	1	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Co)(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	C(NC[6a]Co)(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	113.3307	1.482	4	113.3307	2.197	4	115.1928	2.662	16	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]H)(CCHH)(CH3)	C(CCN)(CCO)(H)2	C(CCN)(H)3	C(NC[6a]H)(CCHH)(CH3)	C(CCN)(CCO)(H)2	C(CCN)(H)3	118.0520	0.000	1	118.0520	0.000	1	115.1928	2.662	16	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Mo)(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	C(CCN)(H)3	C(NC[6a]Mo)(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	C(CCN)(H)3	117.3280	0.000	1	117.3280	0.000	1	115.1928	2.662	16	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Os)(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	C(NC[6a]Os)(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	116.8255	0.523	2	116.8255	0.273	2	115.1928	2.662	16	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Re)(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	C(NC[6a]Re)(CCHH)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	115.0914	0.388	8	115.0914	0.150	8	115.1928	2.662	16	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Al)(CHHN)(CH3)	C(NC[6a]Al)(CCN)(H)2	C(CCN)(H)3	C(NC[6a]Al)(CHHN)(CH3)	C(NC[6a]Al)(CCN)(H)2	C(CCN)(H)3	118.2168	0.137	4	118.2168	0.019	4	118.2168	0.019	4	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Pd)(CN[5]HH)(CH3)	C(N[5]C[5]2)(CCN)(H)2	C(CCN)(H)3	C(NC[6a]Pd)(CN[5]HH)(CH3)	C(N[5]C[5]2)(CCN)(H)2	C(CCN)(H)3	116.2960	0.000	1	116.2960	0.000	1	116.2960	0.000	1	115.4190	2.771	32	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	C-3:C-3:F-1:F-1:	C-3:N-3:H-1:H-1:	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCC)(COO)(F)2	C(CCC)(NCC)(H)2	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCC)(COO)(F)2	C(CCC)(NCC)(H)2	117.7965	0.095	2	117.7965	0.009	2	117.7965	0.009	2	117.7965	0.009	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:1:1:	3:3:3:1:	C-3:C-4:C-4:	C-3:C-3:H-1:H-1:	C-3:C-3:C-3:F-1:	C(CC[6a]H)(CCCF)(CCHH)	C(CCC)(CNO)(H)2	C(CCC)(COO)2(F)	C(CC[6a]H)(CCCF)(CCHH)	C(CCC)(CNO)(H)2	C(CCC)(COO)2(F)	117.1960	0.000	1	117.1960	0.000	1	117.1960	0.000	1	117.1960	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:3:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Al)(CCCH)(CH3)	C(CC[6a]C)(CCN)2(H)	C(CCN)(H)3	C(NC[6a]Al)(CCCH)(CH3)	C(CC[6a]C)(CCN)2(H)	C(CCN)(H)3	116.4445	0.818	2	116.4445	0.669	2	116.4040	0.239	4	116.4040	0.239	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:3:1:	3:1:1:1:	N-3:C-4:C-4:	C-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Re)(CCCH)(CH3)	C(CC[6a]N)(CCN)2(H)	C(CCN)(H)3	C(NC[6a]Re)(CCCH)(CH3)	C(CC[6a]N)(CCN)2(H)	C(CCN)(H)3	116.3635	0.203	2	116.3635	0.041	2	116.4040	0.239	4	116.4040	0.239	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:3:1:	3:3:1:1:	C-3:C-4:C-4:	C-3:C-3:C-3:H-1:	C-3:N-3:H-1:H-1:	C(CC[5a]H)(CCCH)(CHHN)	C(CCC)(COO)2(H)	C(CCC)(NCS)(H)2	C(CC[5a]H)(CCCH)(CHHN)	C(CCC)(COO)2(H)	C(CCC)(NCS)(H)2	117.2690	0.000	1	117.2690	0.000	1	117.2690	0.000	1	117.2690	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:3:3:2:	3:3:3:1:	C-3:C-4:C-4:	C-3:C-3:C-3:C-2:	C-3:C-3:C-3:H-1:	C(CC[6a]H)(CCCH)(CC3)	C(CCC)(COO)2(CC)	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CC3)	C(CCC)(COO)2(CC)	C(CCC)(COO)2(H)	115.5560	0.000	1	115.5560	0.000	1	115.5560	0.000	1	115.5560	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[5]C)(CCCO)(H)2	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[5]C)(CCCO)(H)2	C(CC[5]C)(H)3	115.0510	0.000	1	115.0510	0.000	1	114.9342	0.449	5	114.9342	0.449	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)3	114.9613	0.933	3	114.9613	0.871	3	114.9342	0.449	5	114.9342	0.449	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CH3)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]C)(CH3)(H)2	C(CC[5]C)(H)3	114.7360	0.000	1	114.7360	0.000	1	114.9342	0.449	5	114.9342	0.449	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	C[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5,6a]2)(CCHH)2	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)2	C(C[5]C[5,6a]2)(CCHH)2	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(CCHH)(H)2	113.8120	0.000	1	113.8120	0.000	1	113.8120	0.000	1	121.9710	78.437	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	N[5]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C(N[5]C[5]2)(CCHH)2	C(CN[5]C)(CCHH)(H)2	C(CN[5]C)(CCHH)(H)2	C(N[5]C[5]2)(CCHH)2	C(CN[5]C)(CCHH)(H)2	C(CN[5]C)(CCHH)(H)2	131.3900	0.000	1	131.3900	0.000	1	131.3900	0.000	1	121.9710	78.437	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:1:1:	3:4:1:1:	N[6]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C(N[6]C[6]N[6])(CCHH)2	C(CN[6]C)(CCHH)(H)2	C(CN[6]C)(CCHH)(H)2	C(N[6]C[6]N[6])(CCHH)2	C(CN[6]C)(CCHH)(H)2	C(CN[6]C)(CCHH)(H)2	120.7110	0.000	1	120.7110	0.000	1	120.7110	0.000	1	121.9710	78.437	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:1:1:	3:4:4:4:	C[3]-3:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:C-4:C-4:C-4:	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CHHO)(H)2	C(CC[3]C)(CH3)3	C(C[3]C[3]N[3])(CCHH)(CC3)	C(CC[3]C)(CHHO)(H)2	C(CC[3]C)(CH3)3	119.8732	0.077	6	119.8732	0.006	6	119.8732	0.006	6	119.8732	0.006	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:3:1:	3:1:1:1:	N-3:C-4:C-4:	O-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Zn)(CCHO)(CH3)	C(OZn2)(CH3)(CCN)(H)	C(CCN)(H)3	C(NC[6a]Zn)(CCHO)(CH3)	C(OZn2)(CH3)(CCN)(H)	C(CCN)(H)3	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:3:3:	3:1:1:1:	N-3:C-4:C-4:	O-3:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Zn)(CCCO)(CH3)	C(OZn2)(CH3)(CCH)(CCN)	C(CCN)(H)3	C(NC[6a]Zn)(CCCO)(CH3)	C(OZn2)(CH3)(CCH)(CCN)	C(CCN)(H)3	118.0630	0.000	1	118.0630	0.000	1	118.0630	0.000	1	118.0630	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:1:	3:4:4:1:	N[5]-3:C-4:C-4:	C-3:C-4:C-4:H-1:	C-3:C-4:C-4:H-1:	C(N[5]C[5,5,6]N[5])(CCCH)2	C(CN[5]C)(CH3)2(H)	C(CN[5]C)(CH3)2(H)	C(N[5]C[5,5,6]N[5])(CCCH)2	C(CN[5]C)(CH3)2(H)	C(CN[5]C)(CH3)2(H)	118.1100	0.000	1	118.1100	0.000	1	118.1100	0.000	1	118.1100	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:3:	3:1:1:1:	C-3:C-4:C-4:	C-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CIrH)(CC3)(CH3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CCC)(H)3	C(CIrH)(CC3)(CH3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CCC)(H)3	121.5630	0.000	1	121.5630	0.000	1	121.5630	0.000	1	119.1266	1.741	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	N-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Al)(CCCN)(CH3)	C(NAlN)(CH3)2(CCN)	C(CCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	C(NAlN)(CH3)2(CCN)	C(CCN)(H)3	119.8180	0.000	1	119.8180	0.000	1	119.1038	1.065	8	119.1266	1.741	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	N-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Al)(CCCN)(CH3)	C(NC[6a]Al)(CH3)2(CCN)	C(CCN)(H)3	C(NC[6a]Al)(CCCN)(CH3)	C(NC[6a]Al)(CH3)2(CCN)	C(CCN)(H)3	119.5168	0.382	5	119.5168	0.146	5	119.1038	1.065	8	119.1266	1.741	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	N-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Pd)(CCCN)(CH3)	C(NC[6a]Pd)(CH3)2(CCN)	C(CCN)(H)3	C(NC[6a]Pd)(CCCN)(CH3)	C(NC[6a]Pd)(CH3)2(CCN)	C(CCN)(H)3	116.8060	0.000	1	116.8060	0.000	1	119.1038	1.065	8	119.1266	1.741	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	N-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Zn)(CCCN)(CH3)	C(NC[6a]Zn)(CCHH)(CH3)(CCN)	C(CCN)(H)3	C(NC[6a]Zn)(CCCN)(CH3)	C(NC[6a]Zn)(CCHH)(CH3)(CCN)	C(CCN)(H)3	118.6220	0.000	1	118.6220	0.000	1	119.1038	1.065	8	119.1266	1.741	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	O-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Al)(CCCO)(CH3)	C(OAl2)(CH3)2(CCN)	C(CCN)(H)3	C(NC[6a]Al)(CCCO)(CH3)	C(OAl2)(CH3)2(CCN)	C(CCN)(H)3	118.8570	0.000	1	118.8570	0.000	1	118.0000	1.469	2	119.1266	1.741	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	O-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Pd)(CCCO)(CH3)	C(OPdH)(CH3)2(CCN)	C(CCN)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	C(OPdH)(CH3)2(CCN)	C(CCN)(H)3	117.1430	0.000	1	117.1430	0.000	1	118.0000	1.469	2	119.1266	1.741	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	3:4:4:4:	3:1:1:1:	C[5]-3:C-4:C-4:	C-3:C-4:C-4:P-4:	C-3:H-1:H-1:H-1:	C(C[5]B[5]S[5])(CCCP)(CH3)	C(CC[5]C)(CH3)2(PC3)	C(CC[5]C)(H)3	C(C[5]B[5]S[5])(CCCP)(CH3)	C(CC[5]C)(CH3)2(PC3)	C(CC[5]C)(H)3	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	C(CC[5]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	114.4133	0.885	3	114.4133	0.782	3	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CC[3]HH)(CCC)(H)2	C(CCC)(H)3	C(CC[5]H)(CCHH)(CH3)	C(CC[3]HH)(CCC)(H)2	C(CCC)(H)3	115.0930	0.000	1	115.0930	0.000	1	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)3	C(CC[5]H)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)3	116.8770	0.000	1	116.8770	0.000	1	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]H)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(CCC)(H)3	C(CC[5a]H)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(CCC)(H)3	114.0960	0.279	3	114.0960	0.078	3	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	C(CC[6]H)(CCHH)(CH3)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	114.4590	0.000	1	114.4590	0.000	1	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	C(CC[6]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	115.1173	0.847	11	115.1173	0.717	11	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	C(CC[6a]H)(CCHH)(CH3)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	115.3720	0.000	1	115.3720	0.000	1	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]N)(CCHH)(CH3)	C(CH3)(CCC)(H)2	C(CCC)(H)3	C(CC[6a]N)(CCHH)(CH3)	C(CH3)(CCC)(H)2	C(CCC)(H)3	115.0280	0.000	1	115.0280	0.000	1	114.9385	0.781	22	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CHHP)(CH3)	C(PC[6a]2Mn)(CCC)(H)2	C(CCC)(H)3	C(CC[5]H)(CHHP)(CH3)	C(PC[6a]2Mn)(CCC)(H)2	C(CCC)(H)3	115.4268	0.568	5	115.4268	0.322	5	115.1938	0.583	6	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CHHP)(CH3)	C(PC[6a]2Cr)(CCC)(H)2	C(CCC)(H)3	C(CC[6]H)(CHHP)(CH3)	C(PC[6a]2Cr)(CCC)(H)2	C(CCC)(H)3	114.0290	0.000	1	114.0290	0.000	1	115.1938	0.583	6	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C-3:C-4:C-4:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[3]H)(CHHS)(CH3)	C(SC[6a]OO)(CCC)(H)2	C(CCC)(H)3	C(CC[3]H)(CHHS)(CH3)	C(SC[6a]OO)(CCC)(H)2	C(CCC)(H)3	115.5360	0.410	2	115.5360	0.168	2	115.5360	0.168	2	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[5,6]HH)(CC[4]C)(H)2	C(CC[4]C)(H)3	C(C[4]C[4]2)(CCHH)(CH3)	C(CC[5,6]HH)(CC[4]C)(H)2	C(CC[4]C)(H)3	116.8390	0.753	5	116.8390	0.568	5	116.8390	0.568	5	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[4]-3:C-4:C-4:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	C(C[6]C[6]N[6]H)(CC[4]C)(H)2	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4])(CC[6]HH)(CH3)	C(C[6]C[6]N[6]H)(CC[4]C)(H)2	C(CC[4]C)(H)3	110.7250	0.000	1	110.7250	0.000	1	110.7250	0.000	1	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5,5]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	112.6880	0.000	1	112.6880	0.000	1	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5])(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	117.9730	0.000	1	117.9730	0.000	1	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[6a]CC)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CCHH)(CH3)	C(CC[6a]CC)(CC[5]C)(H)2	C(CC[5]C)(H)3	115.8175	0.202	2	115.8175	0.041	2	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	113.2248	1.290	6	113.2248	1.664	6	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HO)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[5]HO)(CC[5]C)(H)2	C(CC[5]C)(H)3	113.8882	0.753	4	113.8882	0.568	4	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]2)(CCHH)(CH3)	C(CC[6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	111.3640	0.530	5	111.3640	0.281	5	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5,6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5,6]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	115.9310	0.000	1	115.9310	0.000	1	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	C(C[5]C[5]O[5])(CCHH)(CH3)	C(CC[5]HH)(CC[5]C)(H)2	C(CC[5]C)(H)3	116.9190	0.000	1	116.9190	0.000	1	113.6604	4.176	21	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[5]HO)(CC[6]C)(H)2	C(CC[6]C)(H)3	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[5]HO)(CC[6]C)(H)2	C(CC[6]C)(H)3	113.3770	0.000	1	113.3770	0.000	1	113.7530	0.283	2	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	C[6]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6a]2H)(CC[6]C)(H)2	C(CC[6]C)(H)3	C(C[6]C[6]2)(CCHH)(CH3)	C(CC[6a]2H)(CC[6]C)(H)2	C(CC[6]C)(H)3	114.1290	0.000	1	114.1290	0.000	1	113.7530	0.283	2	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6]Al)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(NC[6]Al)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	116.0407	0.545	3	116.0407	0.297	3	116.9979	1.816	11	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6]Li)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(NC[6]Li)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	115.9630	0.000	1	115.9630	0.000	1	116.9979	1.816	11	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6]Zn)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(NC[6]Zn)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	116.0240	0.000	1	116.0240	0.000	1	116.9979	1.816	11	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]H)(CCHH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(NC[6a]H)(CCHH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	118.4922	1.035	4	118.4922	1.071	4	116.9979	1.816	11	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Zn)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(NC[6a]Zn)(CCHH)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	116.4495	0.224	2	116.4495	0.050	2	116.9979	1.816	11	114.9593	3.542	70	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:2:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:C-2:H-1:H-1:	C(CN[5]I)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCC)(CN)(H)2	C(CN[5]I)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCC)(CN)(H)2	116.0935	0.192	2	116.0935	0.037	2	116.0935	0.037	2	116.0935	0.037	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:3:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CC[6a]H)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCC)2(H)2	C(CC[6a]H)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCC)2(H)2	114.3070	0.000	1	114.3070	0.000	1	114.3070	0.000	1	114.3070	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:4:4:4:	C[4]-3:C-4:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:C-4:C-4:C-4:	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	C(C[5]C[5]2Ti)(CC[4]C)(H)2	C(CC[4]C)(CH3)3	C(C[4]Si[4]C[4])(CC[5]HH)(CC3)	C(C[5]C[5]2Ti)(CC[4]C)(H)2	C(CC[4]C)(CH3)3	112.8320	0.000	1	112.8320	0.000	1	112.8320	0.000	1	116.6265	28.796	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	3:4:4:4:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:C-4:C-4:C-4:	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[6a]HO)(CC[5]C)(H)2	C(CC[5]C)(CH3)3	C(C[5]C[5]O[5])(CCHH)(CC3)	C(CC[6a]HO)(CC[5]C)(H)2	C(CC[5]C)(CH3)3	120.4210	0.000	1	120.4210	0.000	1	120.4210	0.000	1	116.6265	28.796	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]B)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CC[6a]B)(CCHH)2	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	113.7980	1.563	2	113.7980	2.442	2	113.9582	0.698	5	113.9582	0.698	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)2	C(CC[6a]B)(CCHH)2	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)2	114.0650	0.362	3	114.0650	0.131	3	113.9582	0.698	5	113.9582	0.698	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(H)	C(CC[5,5,6]H)(CCCH)(CCHH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(H)	118.6490	0.000	1	118.6490	0.000	1	115.7900	6.224	3	115.7900	6.224	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:1:1:	4:4:3:1:	C-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[5,6]H)(CCCH)(CCHH)	C(CC[3]HH)(CCC)(H)2	C(CH3)2(CCC)(H)	C(CC[5,6]H)(CCCH)(CCHH)	C(CC[3]HH)(CCC)(H)2	C(CH3)2(CCC)(H)	114.3605	0.433	2	114.3605	0.188	2	115.7900	6.224	3	115.7900	6.224	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OC)(H)	C(CCC)(H)3	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OC)(H)	C(CCC)(H)3	114.1046	1.624	7	114.1046	2.638	7	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	C(CC[5]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	114.6003	0.217	3	114.6003	0.047	3	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CCHO)(CCC)(OC)(H)	C(CCC)(H)3	C(CC[5]H)(CCHO)(CH3)	C(CCHO)(CCC)(OC)(H)	C(CCC)(H)3	114.0220	0.000	1	114.0220	0.000	1	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OH)(H)	C(CCC)(H)3	C(CC[5]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OH)(H)	C(CCC)(H)3	113.3940	0.000	1	113.3940	0.000	1	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCHO)(CH3)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)3	C(CC[5]H)(CCHO)(CH3)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)3	115.5750	0.000	1	115.5750	0.000	1	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)3	C(CC[5a]H)(CCHO)(CH3)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)3	116.7980	0.000	1	116.7980	0.000	1	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]CH)(CCC)(OC)(H)	C(CCC)(H)3	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]CH)(CCC)(OC)(H)	C(CCC)(H)3	116.0740	0.000	1	116.0740	0.000	1	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(CCC)(H)3	C(CC[5a]H)(CCHO)(CH3)	C(CC[3]HH)(CCC)(OC)(H)	C(CCC)(H)3	114.2627	1.222	4	114.2627	1.494	4	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	C(CC[6]H)(CCHO)(CH3)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	114.7260	0.000	1	114.7260	0.000	1	114.5086	1.693	20	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:2:1:	3:1:1:1:	C-3:C-4:C-4:	P-4:C-3:N-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]C)(CHNP)(CH3)	C(PC[6a]2O)(CCC)(NC)(H)	C(CCC)(H)3	C(CC[6a]C)(CHNP)(CH3)	C(PC[6a]2O)(CCC)(NC)(H)	C(CCC)(H)3	114.8820	0.000	1	114.8820	0.000	1	114.8820	0.000	1	114.5264	1.615	21	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:3:1:	3:1:1:1:	N-3:C-4:C-4:	B-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Mg)(CBCH)(CH3)	C(BHHP)(CCN)2(H)	C(CCN)(H)3	C(NC[6a]Mg)(CBCH)(CH3)	C(BHHP)(CCN)2(H)	C(CCN)(H)3	113.6315	0.518	2	113.6315	0.269	2	113.6315	0.269	2	113.6388	0.123	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:3:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Pb)(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	C(CCN)(H)3	C(NC[6a]Pb)(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	C(CCN)(H)3	113.6770	0.045	2	113.6770	0.002	2	113.6425	0.115	4	113.6388	0.123	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:3:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Pt)(CCCH)(CH3)	C(CH3)(CCN)2(H)	C(CCN)(H)3	C(NC[6a]Pt)(CCCH)(CH3)	C(CH3)(CCN)2(H)	C(CCN)(H)3	113.6080	0.583	2	113.6080	0.339	2	113.6425	0.115	4	113.6388	0.123	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:3:3:	4:3:1:1:	C-3:C-4:C-4:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:H-1:	C(CC[6a]H)(CCHH)(CC3)	C(CH3)(CCC)(COO)2	C(CC3)(CCC)(H)2	C(CC[6a]H)(CCHH)(CC3)	C(CH3)(CCC)(COO)2	C(CC3)(CCC)(H)2	117.8530	0.303	2	117.8530	0.092	2	117.8530	0.092	2	117.8530	0.092	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:3:4:1:	3:1:1:1:	C[5]-3:C-4:C-4:	C-4:C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(CC[5]C)(H)3	C(C[5]C[5,6a]C[5])(CCCH)(CH3)	C(CC[6a]CH)(CC[5]C)(CCHH)(H)	C(CC[5]C)(H)3	115.9840	0.000	1	115.9840	0.000	1	115.9840	0.000	1	115.9840	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]H)(CCCH)(CH3)	C(CCCH)(CCHO)(CCC)(H)	C(CCC)(H)3	C(CC[5]H)(CCCH)(CH3)	C(CCCH)(CCHO)(CCC)(H)	C(CCC)(H)3	112.8020	0.000	1	112.8020	0.000	1	115.3297	4.842	3	116.2824	4.135	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]H)(CCCH)(CH3)	C(CC[3]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CC[5a]H)(CCCH)(CH3)	C(CC[3]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	116.8180	0.000	1	116.8180	0.000	1	115.3297	4.842	3	116.2824	4.135	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]H)(CCCH)(CH3)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CC[6]H)(CCCH)(CH3)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	116.3690	0.000	1	116.3690	0.000	1	115.3297	4.842	3	116.2824	4.135	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:3:1:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(NC[6a]Mo)(CCCH)(CH3)	C(CMoCN)(CCHH)(CCN)(H)	C(CCN)(H)3	C(NC[6a]Mo)(CCCH)(CH3)	C(CMoCN)(CCHH)(CCN)(H)	C(CCN)(H)3	117.7115	0.220	2	117.7115	0.048	2	117.7115	0.048	2	116.2824	4.135	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:3:1:	4:3:1:1:	C-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]C)(CCCH)(CCHH)	C(CCHH)2(CCC)(H)	C(CH3)(CCC)(H)2	C(CC[6a]C)(CCCH)(CCHH)	C(CCHH)2(CCC)(H)	C(CH3)(CCC)(H)2	118.4245	0.257	2	118.4245	0.066	2	118.4245	0.066	2	118.4245	0.066	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:3:2:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(NC[6a]Pd)(CCCO)(CH3)	C(CH3)2(CCN)(OPd)	C(CCN)(H)3	C(NC[6a]Pd)(CCCO)(CH3)	C(CH3)2(CCN)(OPd)	C(CCN)(H)3	117.0710	0.000	1	117.0710	0.000	1	117.0710	0.000	1	117.0710	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:3:3:	3:1:1:1:	C-3:C-4:C-4:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC[6a]H)(CC3)(CH3)	C(CCHH)(CH3)(CCC)(COO)	C(CCC)(H)3	C(CC[6a]H)(CC3)(CH3)	C(CCHH)(CH3)(CCC)(COO)	C(CCC)(H)3	115.5490	0.000	1	115.5490	0.000	1	115.5490	0.000	1	115.5490	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NPdO)(CC3)(CH3)	C(CPdHH)(CH3)2(CCN)	C(CCN)(H)3	C(NPdO)(CC3)(CH3)	C(CPdHH)(CH3)2(CCN)	C(CCN)(H)3	122.5635	0.780	2	122.5635	0.608	2	122.5635	0.608	2	121.2427	5.538	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:4:3:	3:1:1:1:	N-3:C-4:C-4:	N-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(NC[6a]Ni)(CCCN)(CH3)	C(NC[6a]NiH)(CH3)2(CCN)	C(CCN)(H)3	C(NC[6a]Ni)(CCCN)(CH3)	C(NC[6a]NiH)(CH3)2(CCN)	C(CCN)(H)3	118.6010	0.000	1	118.6010	0.000	1	118.6010	0.000	1	121.2427	5.538	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:4:3:	4:4:4:3:	C-3:C-4:C-4:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CZrC)(CC3)2	C(CCHH)(CH3)2(CCC)	C(CCHH)(CH3)2(CCC)	C(CZrC)(CC3)2	C(CCHH)(CH3)2(CCC)	C(CCHH)(CH3)2(CCC)	121.7600	0.352	2	121.7600	0.124	2	121.7783	0.063	3	121.7290	1.013	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:4:3:	4:4:4:3:	C-3:C-4:C-4:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CZrC)(CC3)2	C(CH3)3(CCC)	C(CH3)3(CCC)	C(CZrC)(CC3)2	C(CH3)3(CCC)	C(CH3)3(CCC)	121.8150	0.000	1	121.8150	0.000	1	121.7783	0.063	3	121.7290	1.013	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:4:3:	4:4:4:3:	N-3:C-4:C-4:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(NMn2)(CC3)2	C(CH3)3(CCN)	C(CH3)3(CCN)	C(NMn2)(CC3)2	C(CH3)3(CCN)	C(CH3)3(CCN)	120.7750	0.124	2	120.7750	0.015	2	121.6797	2.463	3	121.7290	1.013	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	3:4:4:	4:4:4:3:	4:4:4:3:	N-3:C-4:C-4:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(NNbH)(CC3)2	C(CH3)3(CCN)	C(CH3)3(CCN)	C(NNbH)(CC3)2	C(CH3)3(CCN)	C(CH3)3(CCN)	123.4890	0.000	1	123.4890	0.000	1	121.6797	2.463	3	121.7290	1.013	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:2:4:	3:3:1:1:	3:3:1:1:	C-4:N-2:C-4:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CC[6a]HH)(NC[6a])(CCHH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]N)(CCN)(H)2	C(CC[6a]HH)(NC[6a])(CCHH)	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]N)(CCN)(H)2	118.8003	0.467	3	118.8003	0.218	3	118.8003	0.218	3	118.8003	0.218	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:2:4:	3:3:1:1:	4:4:4:3:	C-4:N-2:C-4:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HH)(NC[6a])(CC3)	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	C(CH3)3(CCN)	C(CC[6a]HH)(NC[6a])(CC3)	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	C(CH3)3(CCN)	118.7960	0.000	1	118.7960	0.000	1	118.7960	0.000	1	118.1895	0.736	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:2:4:	3:3:1:1:	4:4:4:3:	C-4:N-2:C-4:	P[5]-3:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CP[5]HH)(NC[6a])(CC3)	C(P[5]C[5]P[5])(CCN)(H)2	C(CH3)3(CCN)	C(CP[5]HH)(NC[6a])(CC3)	C(P[5]C[5]P[5])(CCN)(H)2	C(CH3)3(CCN)	117.5830	0.000	1	117.5830	0.000	1	117.5830	0.000	1	118.1895	0.736	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:2:4:	3:3:2:1:	4:4:4:3:	C-4:P-2:C-4:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HO)(PC[6])(CC3)	C(C[6a]C[6a]2)(CCP)(OH)(H)	C(CH3)3(CCP)	C(CC[6a]HO)(PC[6])(CC3)	C(C[6a]C[6a]2)(CCP)(OH)(H)	C(CH3)3(CCP)	115.3425	0.600	2	115.3425	0.360	2	115.3425	0.360	2	115.3425	0.360	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:2:4:	4:3:1:1:	3:1:1:1:	C-4:N-2:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(NC[6a])(CH3)	C(C[5]N[5]O[5]C)(CCN)(H)2	C(CCN)(H)3	C(CC[5]HH)(NC[6a])(CH3)	C(C[5]N[5]O[5]C)(CCN)(H)2	C(CCN)(H)3	116.4670	0.000	1	116.4670	0.000	1	116.4670	0.000	1	116.4670	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:2:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(NFeO)(CH3)	C(CCN)(ON)(H)2	C(CCN)(H)3	C(CHHO)(NFeO)(CH3)	C(CCN)(ON)(H)2	C(CCN)(H)3	117.6040	2.570	4	117.6040	6.602	4	117.4271	4.554	12	117.4271	4.554	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:2:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(NNiO)(CH3)	C(CCN)(ON)(H)2	C(CCN)(H)3	C(CHHO)(NNiO)(CH3)	C(CCN)(ON)(H)2	C(CCN)(H)3	117.2913	2.331	6	117.2913	5.435	6	117.4271	4.554	12	117.4271	4.554	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:2:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(NPdO)(CH3)	C(CCN)(ON)(H)2	C(CCN)(H)3	C(CHHO)(NPdO)(CH3)	C(CCN)(ON)(H)2	C(CCN)(H)3	117.4805	1.695	2	117.4805	2.873	2	117.4271	4.554	12	117.4271	4.554	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]2)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]2)(CCC)(H)2	C(CCC)(H)3	116.9030	0.000	1	116.9030	0.000	1	116.9030	0.000	1	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5]HH)(CRuC)(CH3)	C(N[5]C[5]N[5])(CCC)(H)2	C(CCC)(H)3	C(CN[5]HH)(CRuC)(CH3)	C(N[5]C[5]N[5])(CCC)(H)2	C(CCC)(H)3	116.4950	1.508	2	116.4950	2.273	2	116.4950	2.273	2	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[6]HH)(CBrH)(CH3)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)3	C(CN[6]HH)(CBrH)(CH3)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)3	117.2760	0.000	1	117.2760	0.000	1	117.2760	0.000	1	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CCHH)(NNiN)(CF3)	C(CC[5a]N)(CCN)(H)2	C(CCN)(F)3	C(CCHH)(NNiN)(CF3)	C(CC[5a]N)(CCN)(H)2	C(CCN)(F)3	116.8660	0.081	2	116.8660	0.006	2	116.8660	0.006	2	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NAlC)(CH3)	C(CCN)(CCO)(H)2	C(CCN)(H)3	C(CCHH)(NAlC)(CH3)	C(CCN)(CCO)(H)2	C(CCN)(H)3	116.4980	0.000	1	116.4980	0.000	1	116.6287	2.065	7	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NNiN)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	C(CCHH)(NNiN)(CH3)	C(CCN)2(H)2	C(CCN)(H)3	118.5980	0.549	2	118.5980	0.301	2	116.6287	2.065	7	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NNiO)(CH3)	C(CCN)(COO)(H)2	C(CCN)(H)3	C(CCHH)(NNiO)(CH3)	C(CCN)(COO)(H)2	C(CCN)(H)3	115.8550	0.686	2	115.8550	0.470	2	116.6287	2.065	7	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NReN)(CH3)	C(CCN)(COO)(H)2	C(CCN)(H)3	C(CCHH)(NReN)(CH3)	C(CCN)(COO)(H)2	C(CCN)(H)3	115.4985	0.308	2	115.4985	0.095	2	116.6287	2.065	7	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(NPdO)(CH3)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(H)3	C(CC[6a]HH)(NPdO)(CH3)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(H)3	118.0710	2.062	5	118.0710	4.252	5	118.0710	4.252	5	117.0921	2.286	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:1:1:	3:3:1:1:	C-4:N-3:C-4:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	C(C[6a]C[6a]2)(CCN)(H)2	C(NC[6a]Mg)(CCN)(H)2	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	C(C[6a]C[6a]2)(CCN)(H)2	C(NC[6a]Mg)(CCN)(H)2	117.0410	1.716	3	117.0410	2.943	3	117.0410	2.943	3	117.0410	2.943	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:3:1:	3:1:1:1:	C-4:N-3:C-4:	C[6]-3:N[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]N[5]H)(NRuH)(CH3)	C(C[6]C[6]N[6])(N[5]C[5]2)(CCN)(H)	C(CCN)(H)3	C(CC[6]N[5]H)(NRuH)(CH3)	C(C[6]C[6]N[6])(N[5]C[5]2)(CCN)(H)	C(CCN)(H)3	117.6930	0.296	2	117.6930	0.087	2	117.6930	0.087	2	119.1640	6.535	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:3:3:1:	3:1:1:1:	C-4:N-3:C-4:	N-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCHN)(NTcO)(CH3)	C(NTcC)(CCN)(CHH)(H)	C(CCN)(H)3	C(CCHN)(NTcO)(CH3)	C(NTcC)(CCN)(CHH)(H)	C(CCN)(H)3	122.1060	0.000	1	122.1060	0.000	1	122.1060	0.000	1	119.1640	6.535	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:4:3:1:	3:1:1:1:	C-4:C-3:C-4:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CC[5]H)(CH3)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CCC)(H)3	C(CC[6a]CH)(CC[5]H)(CH3)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C(CCC)(H)3	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	119.4280	21.524	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:4:3:1:	3:1:1:1:	C-4:N-3:C-4:	N-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCHN)(NNiN)(CH3)	C(NNiC)(CH3)(CCN)(H)	C(CCN)(H)3	C(CCHN)(NNiN)(CH3)	C(NNiC)(CH3)(CCN)(H)	C(CCN)(H)3	120.2875	0.008	2	120.2875	0.000	2	121.5647	4.893	3	119.4280	21.524	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:4:3:1:	3:1:1:1:	C-4:N-3:C-4:	N-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCHN)(NTcO)(CH3)	C(NTcC)(CH3)(CCN)(H)	C(CCN)(H)3	C(CCHN)(NTcO)(CH3)	C(NTcC)(CH3)(CCN)(H)	C(CCN)(H)3	124.1190	0.000	1	124.1190	0.000	1	121.5647	4.893	3	119.4280	21.524	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	N-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(NAlN)(CH3)	C(NC[6a]Al)(CH3)2(CCN)	C(CCN)(H)3	C(CCCN)(NAlN)(CH3)	C(NC[6a]Al)(CH3)2(CCN)	C(CCN)(H)3	119.3900	0.000	1	119.3900	0.000	1	122.6352	3.770	5	120.1110	11.103	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	N-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(NTcO)(CH3)	C(NTcC)(CH3)2(CCN)	C(CCN)(H)3	C(CCCN)(NTcO)(CH3)	C(NTcC)(CH3)2(CCN)	C(CCN)(H)3	123.4465	0.799	4	123.4465	0.638	4	122.6352	3.770	5	120.1110	11.103	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	S-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCS)(NCoC)(CH3)	C(SCo2)(CH3)2(CCN)	C(CCN)(H)3	C(CCCS)(NCoC)(CH3)	C(SCo2)(CH3)2(CCN)	C(CCN)(H)3	116.6060	0.546	3	116.6060	0.299	3	116.9557	0.688	4	120.1110	11.103	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	3:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	S-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCS)(NFeC)(CH3)	C(SFeO)(CH3)2(CCN)	C(CCN)(H)3	C(CCCS)(NFeC)(CH3)	C(SFeO)(CH3)2(CCN)	C(CCN)(H)3	118.0050	0.000	1	118.0050	0.000	1	116.9557	0.688	4	120.1110	11.103	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:C-3:Cl-1:H-1:	C-3:H-1:H-1:H-1:	C(CClCH)(CClH)(CH3)	C(CCHH)(CCC)(Cl)(H)	C(CCC)(H)3	C(CClCH)(CClH)(CH3)	C(CCHH)(CCC)(Cl)(H)	C(CCC)(H)3	118.6970	0.000	1	118.6970	0.000	1	118.6970	0.000	1	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CBrH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CBrH)(CH3)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)3	117.1840	0.000	1	117.1840	0.000	1	117.1840	0.000	1	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CC[5]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CC[5]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	114.4660	0.014	2	114.4660	0.000	2	115.1190	4.556	11	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C(CCC)(H)3	114.3060	0.000	1	114.3060	0.000	1	115.1190	4.556	11	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	114.8475	0.214	2	114.8475	0.046	2	115.1190	4.556	11	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)3	115.7250	2.284	3	115.7250	5.218	3	115.1190	4.556	11	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)3	119.3260	0.000	1	119.3260	0.000	1	115.1190	4.556	11	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	115.5540	0.000	1	115.5540	0.000	1	115.1190	4.556	11	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CSiTi)(CH3)	C(C[5]C[5]2Ti)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CSiTi)(CH3)	C(C[5]C[5]2Ti)(CCC)(H)2	C(CCC)(H)3	111.3210	0.000	1	111.3210	0.000	1	115.1190	4.556	11	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NAlC)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NAlC)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	114.6321	1.408	7	114.6321	1.984	7	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NCoC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NCoC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	115.5542	0.737	4	115.5542	0.543	4	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NCoC)(CH3)	C(CCHN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NCoC)(CH3)	C(CCHN)(CCN)(H)2	C(CCN)(H)3	113.5980	0.000	1	113.5980	0.000	1	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NCuC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NCuC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	114.9885	0.781	15	114.9885	0.611	15	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NCuO)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NCuO)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	118.1460	0.071	2	118.1460	0.005	2	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NNiC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NNiC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	114.0932	1.222	25	114.0932	1.493	25	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NNiN)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NNiN)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	117.6265	1.085	2	117.6265	1.178	2	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NNiN)(CH3)	C(CCHH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NNiN)(CH3)	C(CCHH)(CCN)(H)2	C(CCN)(H)3	116.2825	3.922	2	116.2825	15.385	2	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NNiN)(CH3)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NNiN)(CH3)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(H)3	117.0580	0.000	1	117.0580	0.000	1	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NNiO)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NNiO)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	116.6675	0.334	2	116.6675	0.112	2	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NPdC)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NPdC)(CH3)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	116.0060	0.000	1	116.0060	0.000	1	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NPdH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NPdH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	116.9660	2.766	3	116.9660	7.651	3	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NPdO)(CH3)	C(CC3)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NPdO)(CH3)	C(CC3)(CCN)(H)2	C(CCN)(H)3	116.7630	0.000	1	116.7630	0.000	1	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NPtH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NPtH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	116.9040	0.000	1	116.9040	0.000	1	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NRhH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NRhH)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	116.3820	0.000	1	116.3820	0.000	1	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NSnC)(CH3)	C(CSnCC)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NSnC)(CH3)	C(CSnCC)(CCN)(H)2	C(CCN)(H)3	118.3235	0.534	2	118.3235	0.285	2	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NSnN)(CH3)	C(CSnCC)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NSnN)(CH3)	C(CSnCC)(CCN)(H)2	C(CCN)(H)3	118.6245	1.476	19	118.6245	2.178	19	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NZnC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(NZnC)(CH3)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	114.9136	0.573	5	114.9136	0.328	5	115.8716	4.555	94	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:1:1:1:	C-4:N-3:C-4:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(NNiO)(CH3)	C(NNiCC)(CCN)(H)2	C(CCN)(H)3	C(CHHN)(NNiO)(CH3)	C(NNiCC)(CCN)(H)2	C(CCN)(H)3	118.6229	1.163	28	118.6229	1.353	28	118.6229	1.353	28	116.4116	5.181	135	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:2:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CC[5]HH)(CC[6]H)(CHHO)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(OH)(H)2	C(CC[5]HH)(CC[6]H)(CHHO)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(OH)(H)2	112.4880	0.000	1	112.4880	0.000	1	113.5223	2.239	3	113.5223	2.239	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:1:1:	3:2:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CC[5]HH)(CC[6a]H)(CHHO)	C(C[5]C[5]N[5]H)(CCC)(H)2	C(CCC)(OH)(H)2	C(CC[5]HH)(CC[6a]H)(CHHO)	C(C[5]C[5]N[5]H)(CCC)(H)2	C(CCC)(OH)(H)2	114.0395	1.695	2	114.0395	2.873	2	113.5223	2.239	3	113.5223	2.239	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:3:1:	3:1:1:1:	C-4:C-3:C-4:	C[5]-4:C-3:N-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HN)(CC[6a]H)(CH3)	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(CCC)(H)3	C(CC[5]HN)(CC[6a]H)(CH3)	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(CCC)(H)3	116.7120	0.000	1	116.7120	0.000	1	116.7120	0.000	1	115.2814	1.668	16	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:3:1:	3:1:1:1:	C-4:C-3:C-4:	Si-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CSiCH)(CSiZr)(CH3)	C(SiC3)(CZrC)(CCC)(H)	C(CCC)(H)3	C(CSiCH)(CSiZr)(CH3)	C(SiC3)(CZrC)(CCC)(H)	C(CCC)(H)3	112.1240	0.000	1	112.1240	0.000	1	112.1240	0.000	1	115.2814	1.668	16	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:3:1:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(NCuC)(CH3)	C(CC[6a]HH)(CCN)2(H)	C(CCN)(H)3	C(CCCH)(NCuC)(CH3)	C(CC[6a]HH)(CCN)2(H)	C(CCN)(H)3	113.2870	0.751	2	113.2870	0.564	2	113.2870	0.564	2	115.2814	1.668	16	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:3:3:1:	3:1:1:1:	C-4:N-3:C-4:	C[6,6]-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6,6]CH)(NC[6a]Li)(CH3)	C(C[6,6]C[3x6]2O)(CCN)2(H)	C(CCN)(H)3	C(CC[6,6]CH)(NC[6a]Li)(CH3)	C(C[6,6]C[3x6]2O)(CCN)2(H)	C(CCN)(H)3	115.7578	0.400	12	115.7578	0.160	12	115.7578	0.160	12	115.2814	1.668	16	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:3:1:	3:1:1:1:	C-4:N-3:C-4:	N-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCHN)(NCoO)(CH3)	C(NCoCH)(CH3)(CCN)(H)	C(CCN)(H)3	C(CCHN)(NCoO)(CH3)	C(NCoCH)(CH3)(CCN)(H)	C(CCN)(H)3	120.9505	1.003	8	120.9505	1.006	8	120.9505	1.006	8	120.9505	1.006	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:3:2:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(NCoC)(CH3)	C(CH3)2(CCN)(OCo)	C(CCN)(H)3	C(CCCO)(NCoC)(CH3)	C(CH3)2(CCN)(OCo)	C(CCN)(H)3	123.2445	0.521	2	123.2445	0.272	2	121.9890	1.589	5	119.5044	6.612	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:3:2:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(NFeC)(CH3)	C(CH3)2(CCN)(OFe)	C(CCN)(H)3	C(CCCO)(NFeC)(CH3)	C(CH3)2(CCN)(OFe)	C(CCN)(H)3	121.1520	0.644	3	121.1520	0.414	3	121.9890	1.589	5	119.5044	6.612	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:3:2:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C(CCCS)(NCoC)(CH3)	C(CH3)2(CCN)(SCo)	C(CCN)(H)3	C(CCCS)(NCoC)(CH3)	C(CH3)2(CCN)(SCo)	C(CCN)(H)3	116.9235	0.561	2	116.9235	0.314	2	117.4338	0.636	6	119.5044	6.612	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:3:2:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C(CCCS)(NFeC)(CH3)	C(CH3)2(CCN)(SFe)	C(CCN)(H)3	C(CCCS)(NFeC)(CH3)	C(CH3)2(CCN)(SFe)	C(CCN)(H)3	117.2960	0.000	1	117.2960	0.000	1	117.4338	0.636	6	119.5044	6.612	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:3:2:	3:1:1:1:	C-4:N-3:C-4:	C-4:C-4:C-3:S-2:	C-3:H-1:H-1:H-1:	C(CCCS)(NMnC)(CH3)	C(CH3)2(CCN)(SMn)	C(CCN)(H)3	C(CCCS)(NMnC)(CH3)	C(CH3)2(CCN)(SMn)	C(CCN)(H)3	117.8200	0.969	3	117.8200	0.939	3	117.4338	0.636	6	119.5044	6.612	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:4:3:	3:1:1:1:	C-4:C-3:C-4:	C[6]-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC[6]CC)(CC[6]H)(CH3)	C(C[6]C[6]2H)(CH3)2(CCC)	C(CCC)(H)3	C(CC[6]CC)(CC[6]H)(CH3)	C(C[6]C[6]2H)(CH3)2(CCC)	C(CCC)(H)3	116.3310	0.000	1	116.3310	0.000	1	116.3310	0.000	1	120.4145	3.462	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	N-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(NCoN)(CH3)	C(NCoCH)(CH3)2(CCN)	C(CCN)(H)3	C(CCCN)(NCoN)(CH3)	C(NCoCH)(CH3)2(CCN)	C(CCN)(H)3	119.8125	0.169	2	119.8125	0.029	2	120.9979	0.863	7	120.4145	3.462	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	N-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(NCuO)(CH3)	C(NCuCH)(CH3)2(CCN)	C(CCN)(H)3	C(CCCN)(NCuO)(CH3)	C(NCuCH)(CH3)2(CCN)	C(CCN)(H)3	121.4385	0.234	2	121.4385	0.055	2	120.9979	0.863	7	120.4145	3.462	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	N-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(NPtO)(CH3)	C(NPtHO)(CH3)2(CCN)	C(CCN)(H)3	C(CCCN)(NPtO)(CH3)	C(NPtHO)(CH3)2(CCN)	C(CCN)(H)3	122.3010	0.000	1	122.3010	0.000	1	120.9979	0.863	7	120.4145	3.462	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:4:3:	3:1:1:1:	C-4:N-3:C-4:	N-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(NTcO)(CH3)	C(NTcCH)(CH3)2(CCN)	C(CCN)(H)3	C(CCCN)(NTcO)(CH3)	C(NTcCH)(CH3)2(CCN)	C(CCN)(H)3	121.0910	0.423	2	121.0910	0.179	2	120.9979	0.863	7	120.4145	3.462	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:3:4:	4:4:4:3:	4:4:3:1:	C-4:N-3:C-4:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C(CCCH)(NAlC)(CC3)	C(CCCO)(CH3)2(CCN)	C(CH3)2(CCN)(H)	C(CCCH)(NAlC)(CC3)	C(CCCO)(CH3)2(CCN)	C(CH3)2(CCN)(H)	117.8120	2.717	2	117.8120	7.380	2	117.8120	7.380	2	117.8120	7.380	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	2:3:1:1:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	S-2:C-3:H-1:H-1:	C(CHHS)2(O)	C(SC[5a])(CCO)(H)2	C(SC[5a])(CCO)(H)2	C(CHHS)2(O)	C(SC[5a])(CCO)(H)2	C(SC[5a])(CCO)(H)2	112.5720	0.000	1	112.5720	0.000	1	113.4730	1.052	4	113.4730	1.052	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	2:3:1:1:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	S-2:C-3:H-1:H-1:	C(CHHS)2(O)	C(SC[6])(CCO)(H)2	C(SC[6])(CCO)(H)2	C(CHHS)2(O)	C(SC[6])(CCO)(H)2	C(SC[6])(CCO)(H)2	113.9395	1.381	2	113.9395	1.907	2	113.4730	1.052	4	113.4730	1.052	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	2:3:1:1:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	S-2:C-3:H-1:H-1:	C(CHHS)2(O)	C(SC[6a])(CCO)(H)2	C(SC[6a])(CCO)(H)2	C(CHHS)2(O)	C(SC[6a])(CCO)(H)2	C(SC[6a])(CCO)(H)2	113.4410	0.000	1	113.4410	0.000	1	113.4730	1.052	4	113.4730	1.052	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(O)	C(OC[5x3,5x5,20x6])(CCO)(H)2	C(CCO)(H)3	C(CHHO)(CH3)(O)	C(OC[5x3,5x5,20x6])(CCO)(H)2	C(CCO)(H)3	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)(CHHS)(O)	C(SC[5a])(CCO)(H)2	C(CCO)(COO)(H)2	C(CCHH)(CHHS)(O)	C(SC[5a])(CCO)(H)2	C(CCO)(COO)(H)2	115.1450	0.000	1	115.1450	0.000	1	115.1450	0.000	1	115.1450	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	C(CH3)(CCH)(H)2	C(CCHH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	C(CH3)(CCH)(H)2	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	4:4:3:1:	C-4:C-4:H-1:	O-2:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	C(CH3)2(CCH)(H)	C(CCCH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	C(CH3)2(CCH)(H)	117.0530	0.000	1	117.0530	0.000	1	117.0530	0.000	1	117.0530	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	O-2:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CHHO)(CC3)(O)	C(OC[6a])(CCO)(H)2	C(CH3)3(CCO)	C(CHHO)(CC3)(O)	C(OC[6a])(CCO)(H)2	C(CH3)3(CCO)	117.6855	0.775	4	117.6855	0.600	4	117.6855	0.600	4	117.6010	0.486	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	S-2:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CHHS)(CC3)(O)	C(SC[5a])(CCO)(H)2	C(CH3)3(CCO)	C(CHHS)(CC3)(O)	C(SC[5a])(CCO)(H)2	C(CH3)3(CCO)	117.2630	0.000	1	117.2630	0.000	1	117.2630	0.000	1	117.6010	0.486	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	O-2:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CHOO)(O)	C(OC[6a])(CCO)(OC)(H)	C(CCHN)(CCO)(H)2	C(CCHH)(CHOO)(O)	C(OC[6a])(CCO)(OC)(H)	C(CCHN)(CCO)(H)2	120.3190	0.000	1	120.3190	0.000	1	120.3190	0.000	1	120.3190	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	O-2:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(O)	C(OC[5])(CCO)2(H)	C(CCO)(H)3	C(CCHO)(CH3)(O)	C(OC[5])(CCO)2(H)	C(CCO)(H)3	117.2735	1.797	2	117.2735	3.228	2	117.2735	3.228	2	117.2735	3.228	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:4:3:1:	2:4:3:1:	C-4:C-4:O-1:	S-2:C-4:C-3:H-1:	S-2:C-4:C-3:H-1:	C(CCHS)2(O)	C(SC[6a])(CH3)(CCO)(H)	C(SC[6a])(CH3)(CCO)(H)	C(CCHS)2(O)	C(SC[6a])(CH3)(CCO)(H)	C(SC[6a])(CH3)(CCO)(H)	117.0710	0.049	2	117.0710	0.002	2	117.0710	0.002	2	117.0710	0.002	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	2:4:4:3:	4:3:1:1:	C-4:C-4:O-1:	S-2:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(CCCS)(CCHH)(O)	C(SC[6a])(CH3)2(CCO)	C(CCHO)(CCO)(H)2	C(CCCS)(CCHH)(O)	C(SC[6a])(CH3)2(CCO)	C(CCHO)(CCO)(H)2	118.7510	0.000	1	118.7510	0.000	1	118.7510	0.000	1	118.7510	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:1:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(H)	C(CCH)(H)3	C(CCH)(H)3	C(CH3)2(H)	C(CCH)(H)3	C(CCH)(H)3	109.1021	8.252	9	109.1021	68.098	9	109.1021	68.098	9	117.2542	12.701	1353	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:D-1:D-1:D-1:	C-3:D-1:D-1:D-1:	C(CD3)2(O)	C(CCO)(D)3	C(CCO)(D)3	C(CD3)2(O)	C(CCO)(D)3	C(CCO)(D)3	117.1580	0.000	1	117.1580	0.000	1	117.1580	0.000	1	117.2542	12.701	1353	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(O)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(O)	C(CCO)(H)3	C(CCO)(H)3	117.3089	3.456	1343	117.3089	11.941	1343	117.3089	11.941	1343	117.2542	12.701	1353	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:1:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-3:Br-1:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CBrHH)(CHHO)(O)	C(CCO)(Br)(H)2	C(CCO)(OS)(H)2	C(CBrHH)(CHHO)(O)	C(CCO)(Br)(H)2	C(CCO)(OS)(H)2	116.5490	0.000	1	116.5490	0.000	1	116.5490	0.000	1	116.3380	0.089	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:1:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-3:Cl-1:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CClHH)(CHHO)(O)	C(CCO)(Cl)(H)2	C(CCO)(OS)(H)2	C(CClHH)(CHHO)(O)	C(CCO)(Cl)(H)2	C(CCO)(OS)(H)2	116.1270	0.000	1	116.1270	0.000	1	116.1270	0.000	1	116.3380	0.089	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:2:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(H)	C(CCH)(OH)(H)2	C(CCH)(H)3	C(CHHO)(CH3)(H)	C(CCH)(OH)(H)2	C(CCH)(H)3	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	118.8528	17.490	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:2:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(O)	C(CCO)(OC)(H)2	C(CCO)(H)3	C(CHHO)(CH3)(O)	C(CCO)(OC)(H)2	C(CCO)(H)3	121.3530	0.000	1	121.3530	0.000	1	118.6830	14.258	2	118.8528	17.490	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:2:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(O)	C(CCO)(OH)(H)2	C(CCO)(H)3	C(CHHO)(CH3)(O)	C(CCO)(OH)(H)2	C(CCO)(H)3	116.0130	0.000	1	116.0130	0.000	1	118.6830	14.258	2	118.8528	17.490	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:2:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHS)(CH3)(O)	C(CCO)(SC)(H)2	C(CCO)(H)3	C(CHHS)(CH3)(O)	C(CCO)(SC)(H)2	C(CCO)(H)3	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	118.8528	17.490	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:2:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-3:O-2:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CHHO)2(O)	C(CCO)(OC)(H)2	C(CCO)(OC)(H)2	C(CHHO)2(O)	C(CCO)(OC)(H)2	C(CCO)(OC)(H)2	117.5510	2.141	3	117.5510	4.584	3	117.5510	4.584	3	116.4480	7.922	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:2:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	C(CHHS)2(O)	C(CCO)(SC)(H)2	C(CCO)(SC)(H)2	C(CHHS)2(O)	C(CCO)(SC)(H)2	C(CCO)(SC)(H)2	113.1390	0.000	1	113.1390	0.000	1	113.1390	0.000	1	116.4480	7.922	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(H)	C(CC[6a]C)(CCH)(H)2	C(CCH)(H)3	C(CCHH)(CH3)(H)	C(CC[6a]C)(CCH)(H)2	C(CCH)(H)3	128.9580	0.000	1	128.9580	0.000	1	128.9580	0.000	1	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]HH)(CH3)(H)	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C(CCH)(H)3	C(CC[5a]HH)(CH3)(H)	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C(CCH)(H)3	114.2240	0.000	1	114.2240	0.000	1	114.2240	0.000	1	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[6]HH)(CH3)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCH)(H)3	C(CN[6]HH)(CH3)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCH)(H)3	114.3880	0.000	1	114.3880	0.000	1	114.3880	0.000	1	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:Br-1:H-1:	C-3:H-1:H-1:H-1:	C(CBrCH)(CH3)(O)	C(CCO)(CNO)(Br)(H)	C(CCO)(H)3	C(CBrCH)(CH3)(O)	C(CCO)(CNO)(Br)(H)	C(CCO)(H)3	114.5780	0.000	1	114.5780	0.000	1	114.5780	0.000	1	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:Cl-1:Cl-1:	C-3:H-1:H-1:H-1:	C(CCl2C)(CH3)(O)	C(CN[6]O)(CCO)(Cl)2	C(CCO)(H)3	C(CCl2C)(CH3)(O)	C(CN[6]O)(CCO)(Cl)2	C(CCO)(H)3	115.0830	0.000	1	115.0830	0.000	1	115.0830	0.000	1	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:F-1:F-1:	C-3:H-1:H-1:H-1:	C(CCFF)(CH3)(O)	C(CCO)(CNO)(F)2	C(CCO)(H)3	C(CCFF)(CH3)(O)	C(CCO)(CNO)(F)2	C(CCO)(H)3	116.7660	0.000	1	116.7660	0.000	1	116.7660	0.000	1	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:F-1:H-1:	C-3:H-1:H-1:H-1:	C(CCFH)(CH3)(O)	C(CCO)(CNO)(F)(H)	C(CCO)(H)3	C(CCFH)(CH3)(O)	C(CCO)(CNO)(F)(H)	C(CCO)(H)3	117.8930	0.000	1	117.8930	0.000	1	117.8930	0.000	1	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCO)(CNO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCO)(CNO)(H)2	C(CCO)(H)3	116.1876	0.956	11	116.1876	0.914	11	119.1670	11.620	25	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCO)2(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCO)2(H)2	C(CCO)(H)3	122.3479	1.811	12	122.3479	3.278	12	119.1670	11.620	25	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[5]C)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[5]C)(CCO)(H)2	C(CCO)(H)3	116.3180	0.000	1	116.3180	0.000	1	119.1670	11.620	25	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CN[6]O)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CN[6]O)(CCO)(H)2	C(CCO)(H)3	116.6190	0.000	1	116.6190	0.000	1	119.1670	11.620	25	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:S-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHS)(CH3)(O)	C(CCO)(SCC)(H)2	C(CCO)(H)3	C(CHHS)(CH3)(O)	C(CCO)(SCC)(H)2	C(CCO)(H)3	115.4510	0.434	2	115.4510	0.188	2	115.4510	0.188	2	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C(CCO)(H)3	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C(CCO)(H)3	115.8250	0.000	1	115.8250	0.000	1	115.8045	0.001	2	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CCO)(H)3	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CCO)(H)3	115.7840	0.000	1	115.7840	0.000	1	115.8045	0.001	2	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6])(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6])(CCO)(H)2	C(CCO)(H)3	116.3060	0.417	4	116.3060	0.174	4	116.1580	0.240	5	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2)(CCO)(H)2	C(CCO)(H)3	115.5660	0.000	1	115.5660	0.000	1	116.1580	0.240	5	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCO)(H)3	C(CC[6a]HH)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCO)(H)3	116.0138	0.538	4	116.0138	0.289	4	116.0138	0.289	4	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]2)(CCO)(H)2	C(CCO)(H)3	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]2)(CCO)(H)2	C(CCO)(H)3	116.0410	0.000	1	116.0410	0.000	1	115.9070	0.036	2	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]S[5])(CCO)(H)2	C(CCO)(H)3	C(CN[5]HH)(CH3)(O)	C(N[5]C[5]S[5])(CCO)(H)2	C(CCO)(H)3	115.7730	0.000	1	115.7730	0.000	1	115.9070	0.036	2	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]2)(CCO)(H)2	C(CCO)(H)3	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]2)(CCO)(H)2	C(CCO)(H)3	115.5570	0.533	4	115.5570	0.284	4	115.0365	0.826	6	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]N[5a])(CCO)(H)2	C(CCO)(H)3	C(CN[5a]HH)(CH3)(O)	C(N[5a]C[5a]N[5a])(CCO)(H)2	C(CCO)(H)3	113.9955	0.163	2	113.9955	0.027	2	115.0365	0.826	6	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]2)(CCO)(H)2	C(CCO)(H)3	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]2)(CCO)(H)2	C(CCO)(H)3	114.2850	0.000	1	114.2850	0.000	1	114.7815	0.493	2	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]S[6])(CCO)(H)2	C(CCO)(H)3	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]S[6])(CCO)(H)2	C(CCO)(H)3	115.2780	0.000	1	115.2780	0.000	1	114.7815	0.493	2	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	Se-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSeHH)(CH3)(O)	C(SeCC)(CCO)(H)2	C(CCO)(H)3	C(CSeHH)(CH3)(O)	C(SeCC)(CCO)(H)2	C(CCO)(H)3	117.1727	1.280	3	117.1727	1.637	3	117.1727	1.637	3	117.4403	10.762	58	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:2:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(CCO)(OC)(H)2	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(CCO)(OC)(H)2	118.2005	1.334	2	118.2005	1.780	2	117.5160	1.222	4	117.5160	1.222	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:2:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCO)(OH)(H)2	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCO)(OH)(H)2	116.8315	0.110	2	116.8315	0.012	2	117.5160	1.222	4	117.5160	1.222	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	C(CHHN)2(H)	C(NMgC)(CCH)(H)2	C(NMgC)(CCH)(H)2	C(CHHN)2(H)	C(NMgC)(CCH)(H)2	C(NMgC)(CCH)(H)2	116.7200	0.000	1	116.7200	0.000	1	123.3925	89.045	2	118.3869	9.161	25	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	C(CHHN)2(H)	C(NRhC)(CCH)(H)2	C(NRhC)(CCH)(H)2	C(CHHN)2(H)	C(NRhC)(CCH)(H)2	C(NRhC)(CCH)(H)2	130.0650	0.000	1	130.0650	0.000	1	123.3925	89.045	2	118.3869	9.161	25	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	S-3:C-3:H-1:H-1:	S-3:C-3:H-1:H-1:	C(CHHS)2(H)	C(SC[5]Cu)(CCH)(H)2	C(SCuC)(CCH)(H)2	C(CHHS)2(H)	C(SC[5]Cu)(CCH)(H)2	C(SCuC)(CCH)(H)2	116.7490	0.000	1	116.7490	0.000	1	116.7490	0.000	1	118.3869	9.161	25	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:H-1:	C(CC[6a]HH)2(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)2(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)2	119.1250	0.000	1	119.1250	0.000	1	118.3552	3.675	18	118.3869	9.161	25	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:H-1:	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(H)2	118.3099	1.966	17	118.3099	3.865	17	118.3552	3.675	18	118.3869	9.161	25	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	N[6a]-3:C-3:H-1:H-1:	N[6a]-3:C-3:H-1:H-1:	C(CN[6a]HH)2(O)	C(N[6a]C[6a]2)(CCO)(H)2	C(N[6a]C[6a]2)(CCO)(H)2	C(CN[6a]HH)2(O)	C(N[6a]C[6a]2)(CCO)(H)2	C(N[6a]C[6a]2)(CCO)(H)2	116.1795	0.043	2	116.1795	0.002	2	116.1795	0.002	2	118.3869	9.161	25	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	S-3:C-3:H-1:H-1:	S-3:C-3:H-1:H-1:	C(CHHS)2(O)	C(SFe2)(CCO)(H)2	C(SFe2)(CCO)(H)2	C(CHHS)2(O)	C(SFe2)(CCO)(H)2	C(SFe2)(CCO)(H)2	116.6925	0.221	2	116.6925	0.049	2	116.6925	0.049	2	118.3869	9.161	25	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:2:1:	C-4:C-4:O-1:	N[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:O-2:H-1:	C(CC[6a]HO)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CC[6a]HO)(CN[5a]HH)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	C(C[6a]C[6a]2)(CCO)(OC)(H)	117.1010	0.000	1	117.1010	0.000	1	117.1010	0.000	1	117.1010	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	3:3:3:3:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)3(CCO)	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(C[6a]C[6a]2)3(CCO)	118.2160	0.000	1	118.2160	0.000	1	118.2160	0.000	1	118.2160	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-4:C-3:H-1:H-1:	C(CHHN)2(H)	C(CCH)(NHH)(H)2	C(NH3)(CCH)(H)2	C(CHHN)2(H)	C(CCH)(NHH)(H)2	C(NH3)(CCH)(H)2	111.6710	0.000	1	111.6710	0.000	1	111.6710	0.000	1	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CN[5]HH)(CCHH)(H)	C(N[5]C[5,5a]C[5])(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CN[5]HH)(CCHH)(H)	C(N[5]C[5,5a]C[5])(CCH)(H)2	C(CCHH)(CCH)(H)2	126.1250	0.000	1	126.1250	0.000	1	126.1250	0.000	1	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CN[5a]HH)(CCHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CCH)(H)2	C(CN[5a]HH)(CCHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	C(CN[5a]HH)(CCH)(H)2	122.5620	0.000	1	122.5620	0.000	1	122.5620	0.000	1	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CN[6]HH)(CCHH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CN[6]HH)(CCHH)(H)	C(N[6]C[6]2)(CCH)(H)2	C(CCHH)(CCH)(H)2	118.3130	0.000	1	118.3130	0.000	1	118.3130	0.000	1	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5a]HH)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CCO)(H)2	C(CC3)(CCO)(H)2	C(CC[5a]HH)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CCO)(H)2	C(CC3)(CCO)(H)2	117.0370	0.000	1	117.0370	0.000	1	117.0370	0.000	1	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2)(CCO)(H)2	C(CCCH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2)(CCO)(H)2	C(CCCH)(CCO)(H)2	119.0180	0.000	1	119.0180	0.000	1	119.0180	0.000	1	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCHH)(CCO)(H)2	116.5309	1.572	8	116.5309	2.471	8	116.6215	3.279	13	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCHO)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCHO)(CCO)(H)2	116.6830	3.859	2	116.6830	14.895	2	116.6215	3.279	13	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6]HH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6]HH)(CCO)(H)2	117.8150	0.000	1	117.8150	0.000	1	116.6215	3.279	13	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]CH)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]CH)(CCO)(H)2	117.9810	0.000	1	117.9810	0.000	1	116.6215	3.279	13	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CHHS)(CCO)(H)2	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CHHS)(CCO)(H)2	114.6700	0.000	1	114.6700	0.000	1	116.6215	3.279	13	117.4108	10.355	19	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:2:1:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C(CC[6a]HH)(CCHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCCH)(CCO)(OH)(H)	C(CC[6a]HH)(CCHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CCCH)(CCO)(OH)(H)	118.9750	0.000	1	118.9750	0.000	1	118.9750	0.000	1	118.9750	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:3:3:2:	C-4:C-4:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:C-3:O-2:	C(CC[6a]HH)(CCCO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CH3)(CCO)(COS)(OH)	C(CC[6a]HH)(CCCO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C(CH3)(CCO)(COS)(OH)	119.7440	0.000	1	119.7440	0.000	1	119.7440	0.000	1	119.7440	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:4:3:1:	C-4:C-4:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6]2)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6]2)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	116.1360	0.000	1	116.1360	0.000	1	116.1360	0.000	1	116.1360	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:4:3:2:	C-4:C-4:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C(CC[5a]HH)(CCCO)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CH3)2(CCO)(OH)	C(CC[5a]HH)(CCCO)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C(CH3)2(CCO)(OH)	117.1730	0.000	1	117.1730	0.000	1	117.1730	0.000	1	117.1730	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C-3:N-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CHHN)(CC3)(O)	C(CCO)(NCC)(H)2	C(CH3)3(CCO)	C(CHHN)(CC3)(O)	C(CCO)(NCC)(H)2	C(CH3)3(CCO)	116.5005	1.283	2	116.5005	1.647	2	116.5005	1.647	2	116.9420	1.408	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CN[5]HH)(CC3)(O)	C(N[5]C[5]2)(CCO)(H)2	C(CH3)3(CCO)	C(CN[5]HH)(CC3)(O)	C(N[5]C[5]2)(CCO)(H)2	C(CH3)3(CCO)	117.8250	0.000	1	117.8250	0.000	1	117.8250	0.000	1	116.9420	1.408	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HO)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CCO)(H)3	C(CC[6a]HO)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CCO)(H)3	115.5260	0.000	1	115.5260	0.000	1	115.5260	0.000	1	115.5260	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]HO)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CCHH)(CCO)(H)2	C(CC[6a]HO)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C(CCHH)(CCO)(H)2	117.2470	0.000	1	117.2470	0.000	1	117.2470	0.000	1	117.2470	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:2:2:	4:4:3:1:	C-4:C-4:O-1:	C[6a]-3:C-3:C-2:O-2:	C-4:C-4:C-3:H-1:	C(CC[6a]CO)(CCCH)(O)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	C(CC[5]CC)(CCHH)(CCO)(H)	C(CC[6a]CO)(CCCH)(O)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	C(CC[5]CC)(CCHH)(CCO)(H)	120.4610	0.000	1	120.4610	0.000	1	120.4610	0.000	1	120.4610	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	3:1:1:1:	C-4:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(H)	C(CCH)2(CCO)(H)	C(CCH)(H)3	C(CCCH)(CH3)(H)	C(CCH)2(CCO)(H)	C(CCH)(H)3	123.6050	0.000	1	123.6050	0.000	1	123.6050	0.000	1	118.9170	5.825	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(CCO)(H)3	118.2810	0.272	2	118.2810	0.074	2	118.2810	0.074	2	118.9170	5.825	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:C-1:	C-3:H-1:H-1:H-1:	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CCO)(C)	C(CCO)(H)3	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CCO)(C)	C(CCO)(H)3	119.0260	0.000	1	119.0260	0.000	1	119.0260	0.000	1	118.9170	5.825	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CCO)(H)3	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CCO)(H)3	117.1545	0.194	2	117.1545	0.038	2	117.1545	0.038	2	118.9170	5.825	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CCHH)(CCO)(H)2	115.7620	0.000	1	115.7620	0.000	1	115.7620	0.000	1	116.7660	2.016	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-3:N-3:H-1:	C[3]-4:C-3:H-1:H-1:	C(CC[6a]HN)(CC[3]HH)(O)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(C[3]C[3]2H)(CCO)(H)2	C(CC[6a]HN)(CC[3]HH)(O)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(C[3]C[3]2H)(CCO)(H)2	117.7700	0.000	1	117.7700	0.000	1	117.7700	0.000	1	116.7660	2.016	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	4:4:3:1:	C-4:C-4:H-1:	N[5]-3:C-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CN[5]CH)(CCCH)(H)	C(N[5]C[5]2)(CCH)(COO)(H)	C(CH3)2(CCH)(H)	C(CN[5]CH)(CCCH)(H)	C(N[5]C[5]2)(CCH)(COO)(H)	C(CH3)2(CCH)(H)	113.8350	0.000	1	113.8350	0.000	1	113.8350	0.000	1	113.8350	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	4:4:4:3:	C-4:C-4:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]CH)(CC3)(O)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CH3)3(CCO)	C(CC[6a]CH)(CC3)(O)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CH3)3(CCO)	119.8430	0.000	1	119.8430	0.000	1	119.8430	0.000	1	119.2413	0.272	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	4:4:4:3:	C-4:C-4:O-1:	N[5a]-3:C-3:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CH3)3(CCO)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CH3)3(CCO)	118.9470	0.000	1	118.9470	0.000	1	118.9405	0.000	2	119.2413	0.272	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:1:	4:4:4:3:	C-4:C-4:O-1:	N[5a]-3:C-3:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CH3)3(CCO)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CH3)3(CCO)	118.9340	0.000	1	118.9340	0.000	1	118.9405	0.000	2	119.2413	0.272	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:2:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C(CCH)(H)3	C(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C(CCH)(H)3	115.0090	0.000	1	115.0090	0.000	1	115.0090	0.000	1	117.6870	14.343	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:2:	3:1:1:1:	C-4:C-4:O-1:	C[5]-3:C-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[5]CO)(CH3)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	C(CCO)(H)3	C(CC[5]CO)(CH3)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	C(CCO)(H)3	120.3650	0.000	1	120.3650	0.000	1	120.3650	0.000	1	117.6870	14.343	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:3:	3:1:1:1:	C-4:C-4:O-1:	N[5a]-3:N[5a]-3:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CN[5a]2C)(CH3)(O)	C(N[5a]C[5a]N[5a])2(CCO)2	C(CCO)(H)3	C(CN[5a]2C)(CH3)(O)	C(N[5a]C[5a]N[5a])2(CCO)2	C(CCO)(H)3	120.7442	0.404	4	120.7442	0.163	4	120.7442	0.163	4	120.7442	0.163	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:3:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-4:C-3:H-1:H-1:	C(CC[6a]3)(CCHH)(O)	C(C[6a]C[6a]2)3(CCO)	C(CCHH)(CCO)(H)2	C(CC[6a]3)(CCHH)(O)	C(C[6a]C[6a]2)3(CCO)	C(CCHH)(CCO)(H)2	120.2460	0.000	1	120.2460	0.000	1	120.2460	0.000	1	120.2460	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:3:	4:4:3:1:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-4:C-4:C-3:H-1:	C(CC[6a]3)(CCCH)(O)	C(C[6a]C[6a]2)3(CCO)	C(CH3)2(CCO)(H)	C(CC[6a]3)(CCCH)(O)	C(C[6a]C[6a]2)3(CCO)	C(CH3)2(CCO)(H)	118.3245	1.350	2	118.3245	1.822	2	118.3245	1.822	2	118.3245	1.822	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:3:3:	4:4:4:3:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-4:C-4:C-4:C-3:	C(CC[6a]3)(CC3)(O)	C(C[6a]C[6a]2)3(CCO)	C(CH3)3(CCO)	C(CC[6a]3)(CC3)(O)	C(C[6a]C[6a]2)3(CCO)	C(CH3)3(CCO)	125.0570	0.000	1	125.0570	0.000	1	125.0570	0.000	1	125.0570	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:4:3:	3:1:1:1:	C-4:C-4:O-1:	C[5a]-3:C[5a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CCO)(H)3	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C(CCO)(H)3	118.9488	1.015	4	118.9488	1.031	4	118.9488	1.031	4	118.7920	0.896	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:4:3:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:N-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC[6a]CN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CCO)(H)3	C(CC[6a]CN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CCO)(H)3	118.1650	0.000	1	118.1650	0.000	1	118.1650	0.000	1	118.7920	0.896	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:3:4:3:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(CC[6a]2C)(CCHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CCO)	C(CH3)(CCO)(H)2	C(CC[6a]2C)(CCHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CCO)	C(CH3)(CCO)(H)2	117.4900	0.000	1	117.4900	0.000	1	117.4900	0.000	1	117.4900	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(H)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCH)(H)3	C(CCCH)(CH3)(H)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(CCH)(H)3	116.5280	0.000	1	116.5280	0.000	1	116.5280	0.000	1	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCH)(H)3	C(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C(CCH)(H)3	117.8490	0.000	1	117.8490	0.000	1	117.8490	0.000	1	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CN[5]CH)(CH3)(H)	C(N[5]C[5]2)(CH3)(CCH)(H)	C(CCH)(H)3	C(CN[5]CH)(CH3)(H)	C(N[5]C[5]2)(CH3)(CCH)(H)	C(CCH)(H)3	117.1010	0.000	1	117.1010	0.000	1	117.1010	0.000	1	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	C(CCO)(H)3	118.5290	0.000	1	118.5290	0.000	1	118.5290	0.000	1	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CCO)(H)3	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C(CCO)(H)3	116.4710	0.000	1	116.4710	0.000	1	116.0763	2.445	3	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CCO)(H)3	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CCO)(H)3	117.4050	0.000	1	117.4050	0.000	1	116.0763	2.445	3	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(CCO)(H)3	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(CCO)(H)3	114.3530	0.000	1	114.3530	0.000	1	116.0763	2.445	3	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	C(CCO)(H)3	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	C(CCO)(H)3	116.7690	0.000	1	116.7690	0.000	1	116.7690	0.000	1	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:P-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HP)(CH3)(O)	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	C(CCO)(H)3	C(CC[6a]HP)(CH3)(O)	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	C(CCO)(H)3	115.1770	0.000	1	115.1770	0.000	1	115.1770	0.000	1	116.6869	1.655	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C(CC[6a]CH)2(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(CC[6a]CH)2(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	116.5620	0.000	1	116.5620	0.000	1	116.5620	0.000	1	116.5620	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(CCO)(H)2	116.5380	0.000	1	116.5380	0.000	1	116.5595	0.001	2	117.3162	0.797	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CN[5]O)(CH3)(CCO)(H)	C(CH3)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CN[5]O)(CH3)(CCO)(H)	C(CH3)(CCO)(H)2	116.5810	0.000	1	116.5810	0.000	1	116.5595	0.001	2	117.3162	0.797	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-3:C-4:C-3:H-1:	C[3]-4:C-3:H-1:H-1:	C(CC[3]HH)(CCCH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(C[3]C[3]2H)(CCO)(H)2	C(CC[3]HH)(CCCH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(C[3]C[3]2H)(CCO)(H)2	117.8500	0.000	1	117.8500	0.000	1	117.8500	0.000	1	117.3162	0.797	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	118.2960	0.000	1	118.2960	0.000	1	118.2960	0.000	1	117.3162	0.797	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CC[6a]CH)(CCCH)(O)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CCHH)(CH3)(CCO)(H)	C(CC[6a]CH)(CCCH)(O)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C(CCHH)(CH3)(CCO)(H)	117.6730	0.717	2	117.6730	0.514	2	117.6730	0.514	2	117.7163	0.263	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	S-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHS)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCCH)(CCHH)(CCO)(H)	C(CCCH)(CCHS)(O)	C(SC[6a]O)(CCCH)(CCO)(H)	C(CCCH)(CCHH)(CCO)(H)	117.8030	0.000	1	117.8030	0.000	1	117.8030	0.000	1	117.7163	0.263	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:1:	4:4:4:3:	C-4:C-4:O-1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(CH3)3(CCO)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(CH3)3(CCO)	120.9000	0.000	1	120.9000	0.000	1	120.9000	0.000	1	120.9000	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:2:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C(CC[6a]CC)(CH3)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CCO)(H)3	C(CC[6a]CC)(CH3)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CCO)(H)3	117.1720	0.000	1	117.1720	0.000	1	117.1720	0.000	1	118.3850	2.943	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:2:	3:1:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[6a]CO)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C(CCO)(H)3	C(CC[6a]CO)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C(CCO)(H)3	119.5980	0.000	1	119.5980	0.000	1	119.5980	0.000	1	118.3850	2.943	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:2:	3:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C(C[6a]C[6a]2)(CCO)(H)2	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C(C[6a]C[6a]2)(CCO)(H)2	118.4080	0.000	1	118.4080	0.000	1	118.4080	0.000	1	118.4080	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:2:	3:4:3:2:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C-4:C-3:C-2:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	121.2440	0.000	1	121.2440	0.000	1	120.9435	0.181	2	120.9435	0.181	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:2:	3:4:3:2:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C-4:C-3:C-2:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	120.6430	0.000	1	120.6430	0.000	1	120.9435	0.181	2	120.9435	0.181	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-3:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CC[6a]O)(CH3)(CCO)2	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CC[6a]O)(CH3)(CCO)2	C(CCO)(H)3	118.6180	0.421	2	118.6180	0.178	2	118.6180	0.178	2	117.4955	2.410	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	N-3:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCO)(H)3	C(CCCN)(CH3)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCO)(H)3	116.3730	1.418	2	116.3730	2.012	2	116.3730	2.012	2	117.4955	2.410	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:3:	3:3:2:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-3:C-2:H-1:	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CCO)(CN)(H)	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CCO)(CN)(H)	117.6680	0.000	1	117.6680	0.000	1	117.6680	0.000	1	117.6680	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:3:	3:4:3:2:	C-4:C-4:O-1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:C-3:C-2:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	121.5460	0.068	2	121.5460	0.005	2	121.5460	0.005	2	121.5460	0.005	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:3:3:	4:3:1:1:	C-4:C-4:O-1:	C[5a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C(CC[5a]CC)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CN[5]HH)(CCO)(H)2	C(CC[5a]CC)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CN[5]HH)(CCO)(H)2	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:4:3:	3:1:1:1:	C-4:C-4:O-1:	C[5a]-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC[5a]CC)(CH3)(O)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CCO)(H)3	C(CC[5a]CC)(CH3)(O)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C(CCO)(H)3	117.9880	0.361	3	117.9880	0.130	3	117.9880	0.130	3	117.7820	0.198	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:4:3:	3:1:1:1:	C-4:C-4:O-1:	N-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)(O)	C(NC[6a]H)(CH3)2(CCO)	C(CCO)(H)3	C(CCCN)(CH3)(O)	C(NC[6a]H)(CH3)2(CCO)	C(CCO)(H)3	117.4730	0.461	2	117.4730	0.213	2	117.4730	0.213	2	117.7820	0.198	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:4:3:	3:4:4:3:	C-4:C-4:O-1:	C[5,6]-3:C-4:C-4:C-3:	C[5]-3:C-4:C-4:C-3:	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	C(CC[5,6]CC)(CC[5]CC)(O)	C(C[5,6]C[5,5,6]C[5,6])(CH3)2(CCO)	C(C[5]C[5,5,6]C[5])(CH3)2(CCO)	122.4200	0.000	1	122.4200	0.000	1	122.4200	0.000	1	122.2201	0.176	13	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:4:3:	3:4:4:3:	C-4:C-4:O-1:	C[5a]-3:C-4:C-4:C-3:	C[5]-3:C-4:C-4:C-3:	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5a]C[5a]2)(CH3)2(CCO)	C(C[5]C[5]2)(CH3)2(CCO)	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5a]C[5a]2)(CH3)2(CCO)	C(C[5]C[5]2)(CH3)2(CCO)	122.3580	0.000	1	122.3580	0.000	1	122.3580	0.000	1	122.2201	0.176	13	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:4:3:	3:4:4:3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-4:C-3:	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)2(CCO)	C(C[6a]C[6a]2)(CH3)2(CCO)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)2(CCO)	C(C[6a]C[6a]2)(CH3)2(CCO)	122.1894	0.452	11	122.1894	0.205	11	122.1894	0.205	11	122.2201	0.176	13	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:4:3:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C(CC[6a]HH)(CCO)(H)2	116.9880	0.000	1	116.9880	0.000	1	118.7630	6.301	2	118.7630	6.301	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	3:4:4:3:	4:3:1:1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(CCCH)(CCO)(H)2	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C(CCCH)(CCO)(H)2	120.5380	0.000	1	120.5380	0.000	1	118.7630	6.301	2	118.7630	6.301	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)2	C(CCH)(H)3	C(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)2	C(CCH)(H)3	116.8749	6.446	7	116.8749	41.551	7	116.8441	35.948	10	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(H)	C(CC[6,6]HH)(CCH)(H)2	C(CCH)(H)3	C(CCHH)(CH3)(H)	C(CC[6,6]HH)(CCH)(H)2	C(CCH)(H)3	113.3610	0.000	1	113.3610	0.000	1	116.8441	35.948	10	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(H)	C(CHHN)(CCH)(H)2	C(CCH)(H)3	C(CCHH)(CH3)(H)	C(CHHN)(CCH)(H)2	C(CCH)(H)3	118.4780	7.534	2	118.4780	56.754	2	116.8441	35.948	10	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6,6]HH)(CH3)(H)	C(C[6,6]C[5,6,6]C[6]O[6])(CCH)(H)2	C(CCH)(H)3	C(CC[6,6]HH)(CH3)(H)	C(C[6,6]C[5,6,6]C[6]O[6])(CCH)(H)2	C(CCH)(H)3	125.1975	1.610	2	125.1975	2.592	2	125.1975	2.592	2	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:Cl-1:Cl-1:Cl-1:	C(CCHH)(CCl3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCO)(Cl)3	C(CCHH)(CCl3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCO)(Cl)3	117.9370	0.163	2	117.9370	0.026	2	117.9370	0.026	2	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CCHH)(CF3)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCO)(F)3	C(CCHH)(CF3)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCO)(F)3	116.5440	0.000	1	116.5440	0.000	1	116.5440	0.000	1	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC3)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC3)(CCO)(H)2	C(CCO)(H)3	114.7890	0.000	1	114.7890	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCCH)(CCO)(H)2	C(CCO)(H)3	116.2698	1.117	6	116.2698	1.248	6	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCCN)(CCO)(H)2	C(CCO)(H)3	115.9514	0.927	5	115.9514	0.860	5	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCCO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCCO)(CCO)(H)2	C(CCO)(H)3	115.8764	0.840	7	115.8764	0.706	7	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCHH)(CCO)(H)2	C(CCO)(H)3	117.5814	6.450	32	117.5814	41.604	32	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCHN)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCHN)(CCO)(H)2	C(CCO)(H)3	117.0070	0.000	1	117.0070	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCHO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCHO)(CCO)(H)2	C(CCO)(H)3	117.5787	1.395	3	117.5787	1.945	3	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CCHP)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CCHP)(CCO)(H)2	C(CCO)(H)3	117.0217	1.698	3	117.0217	2.883	3	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[3]HH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[3]HH)(CCO)(H)2	C(CCO)(H)3	115.0670	0.000	1	115.0670	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[3]HO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[3]HO)(CCO)(H)2	C(CCO)(H)3	116.1765	0.310	2	116.1765	0.096	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[4]HH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[4]HH)(CCO)(H)2	C(CCO)(H)3	118.6908	2.224	4	118.6908	4.946	4	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[4]HO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[4]HO)(CCO)(H)2	C(CCO)(H)3	117.0400	0.181	2	117.0400	0.033	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[5]2H)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[5]2H)(CCO)(H)2	C(CCO)(H)3	116.1390	0.000	1	116.1390	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[5]CH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[5]CH)(CCO)(H)2	C(CCO)(H)3	116.6493	0.674	3	116.6493	0.454	3	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[5]C[6]H)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[5]C[6]H)(CCO)(H)2	C(CCO)(H)3	115.7520	0.467	2	115.7520	0.218	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[5]HH)(CCO)(H)2	C(CCO)(H)3	116.6181	0.616	15	116.6181	0.380	15	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[5]HO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[5]HO)(CCO)(H)2	C(CCO)(H)3	115.8790	0.000	1	115.8790	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[5a]HH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[5a]HH)(CCO)(H)2	C(CCO)(H)3	116.1508	0.326	4	116.1508	0.106	4	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6]2H)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6]2H)(CCO)(H)2	C(CCO)(H)3	115.5035	0.134	2	115.5035	0.018	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6]HH)(CCO)(H)2	C(CCO)(H)3	116.2862	0.344	8	116.2862	0.119	8	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6]HO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6]HO)(CCO)(H)2	C(CCO)(H)3	117.0924	0.816	7	117.0924	0.666	7	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6]PdH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6]PdH)(CCO)(H)2	C(CCO)(H)3	114.9940	0.000	1	114.9940	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]2C)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]2C)(CCO)(H)2	C(CCO)(H)3	119.6000	0.000	1	119.6000	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]2O)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]2O)(CCO)(H)2	C(CCO)(H)3	116.4400	0.000	1	116.4400	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]CH)(CCO)(H)2	C(CCO)(H)3	116.3295	0.951	6	116.3295	0.904	6	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]CO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]CO)(CCO)(H)2	C(CCO)(H)3	116.8432	1.255	5	116.8432	1.575	5	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CCO)(H)3	116.4506	1.131	9	116.4506	1.279	9	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]C[6]H)(CCO)(H)2	C(CCO)(H)3	115.7170	0.000	1	115.7170	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]HH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]HH)(CCO)(H)2	C(CCO)(H)3	116.4540	0.610	12	116.4540	0.372	12	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]HN)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]HN)(CCO)(H)2	C(CCO)(H)3	115.8140	0.870	3	115.8140	0.757	3	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]HP)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]HP)(CCO)(H)2	C(CCO)(H)3	115.6359	0.913	7	115.6359	0.834	7	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CC[6a]OP)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CC[6a]OP)(CCO)(H)2	C(CCO)(H)3	114.7160	0.000	2	114.7160	0.000	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CGeCC)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CGeCC)(CCO)(H)2	C(CCO)(H)3	116.4980	0.000	1	116.4980	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CGe[4]CC)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CGe[4]CC)(CCO)(H)2	C(CCO)(H)3	117.1900	0.000	1	117.1900	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CH3)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CH3)(CCO)(H)2	C(CCO)(H)3	115.7797	1.300	12	115.7797	1.691	12	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CHHN)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CHHN)(CCO)(H)2	C(CCO)(H)3	117.6215	0.521	2	117.6215	0.272	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CHHO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CHHO)(CCO)(H)2	C(CCO)(H)3	115.1460	0.000	1	115.1460	0.000	1	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CHHS)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CHHS)(CCO)(H)2	C(CCO)(H)3	116.3980	0.047	2	116.3980	0.002	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CHPP)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CHPP)(CCO)(H)2	C(CCO)(H)3	115.7120	0.365	2	115.7120	0.133	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CN[5]HH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CN[5]HH)(CCO)(H)2	C(CCO)(H)3	116.4860	0.255	2	116.4860	0.065	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CN[5a]CC)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CN[5a]CC)(CCO)(H)2	C(CCO)(H)3	116.1525	0.596	2	116.1525	0.355	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(O)	C(CN[5a]CH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(O)	C(CN[5a]CH)(CCO)(H)2	C(CCO)(H)3	116.0225	0.295	2	116.0225	0.087	2	116.5784	8.195	185	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[3]HH)(CH3)(O)	C(C[3]C[3,5,6]2C)(CCO)(H)2	C(CCO)(H)3	C(CC[3]HH)(CH3)(O)	C(C[3]C[3,5,6]2C)(CCO)(H)2	C(CCO)(H)3	117.0140	0.000	1	117.0140	0.000	1	117.0140	0.000	1	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[4]HH)(CH3)(O)	C(C[4]C[4,5]C[4]H)(CCO)(H)2	C(CCO)(H)3	C(CC[4]HH)(CH3)(O)	C(C[4]C[4,5]C[4]H)(CCO)(H)2	C(CCO)(H)3	115.3070	0.000	1	115.3070	0.000	1	115.3070	0.000	1	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5,5]HH)(CH3)(O)	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	C(CCO)(H)3	C(CC[5,5]HH)(CH3)(O)	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	C(CCO)(H)3	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C(CCO)(H)3	115.4670	0.000	1	115.4670	0.000	1	116.3295	1.488	2	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	C(CCO)(H)3	117.1920	0.000	1	117.1920	0.000	1	116.3295	1.488	2	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:Cl-1:H-1:H-1:	C(CC[5]HH)(CClHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CCO)(Cl)(H)2	C(CC[5]HH)(CClHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CCO)(Cl)(H)2	113.3170	0.000	1	113.3170	0.000	1	113.3170	0.000	1	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C(CCO)(H)3	116.3620	0.231	2	116.3620	0.053	2	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CCO)(H)2	C(CCO)(H)3	115.4920	0.000	1	115.4920	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	C(CCO)(H)3	116.7410	0.000	1	116.7410	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	C(CCO)(H)3	116.3150	0.000	1	116.3150	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CCO)(H)3	115.7117	1.065	3	115.7117	1.134	3	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CCO)(H)3	117.4780	0.000	1	117.4780	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C(CCO)(H)3	116.9315	0.712	2	116.9315	0.507	2	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCO)(H)3	115.8647	0.519	3	115.8647	0.270	3	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2O)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2O)(CCO)(H)2	C(CCO)(H)3	117.5930	0.995	3	117.5930	0.991	3	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCO)(H)3	117.3270	0.894	5	117.3270	0.800	5	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]C)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]C)(CCO)(H)2	C(CCO)(H)3	116.4070	0.000	1	116.4070	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CCO)(H)3	119.1070	0.000	1	119.1070	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	C(CCO)(H)3	117.2780	0.000	1	117.2780	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	C(CCO)(H)3	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	C(CCO)(H)3	116.4050	0.000	1	116.4050	0.000	1	116.7674	1.067	26	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6,6]HH)(CH3)(O)	C(C[6,6]C[3x6]N[6,6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6,6]HH)(CH3)(O)	C(C[6,6]C[3x6]N[6,6]H)(CCO)(H)2	C(CCO)(H)3	116.5620	0.000	1	116.5620	0.000	1	116.5620	0.000	1	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6,6]C[6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6,6]C[6]H)(CCO)(H)2	C(CCO)(H)3	116.9950	0.000	1	116.9950	0.000	1	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]C)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]C)(CCO)(H)2	C(CCO)(H)3	115.6160	0.000	1	115.6160	0.000	1	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CCO)(H)3	116.4205	1.013	6	116.4205	1.026	6	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6]C[6]C)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6]C[6]C)(CCO)(H)2	C(CCO)(H)3	115.5380	0.000	1	115.5380	0.000	1	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CCO)(H)3	116.0245	3.743	2	116.0245	14.008	2	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[5,6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[5,6]H)(CCO)(H)2	C(CCO)(H)3	117.2870	0.000	1	117.2870	0.000	1	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]N[6]H)(CCO)(H)2	C(CCO)(H)3	117.6699	2.509	7	117.6699	6.293	7	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]O[6]C)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6,6a]O[6]C)(CCO)(H)2	C(CCO)(H)3	117.9510	0.000	1	117.9510	0.000	1	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2C)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2C)(CCO)(H)2	C(CCO)(H)3	116.7777	0.805	3	116.7777	0.647	3	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CCO)(H)3	115.9135	0.538	10	115.9135	0.290	10	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2O)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]2O)(CCO)(H)2	C(CCO)(H)3	116.8503	0.878	4	116.8503	0.770	4	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CCO)(H)3	115.7450	1.250	6	115.7450	1.562	6	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CCO)(H)3	116.4124	0.647	5	116.4124	0.419	5	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]2C)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]2C)(CCO)(H)2	C(CCO)(H)3	115.5560	0.000	1	115.5560	0.000	1	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]O[6]H)(CCO)(H)2	C(CCO)(H)3	C(CC[6]HH)(CH3)(O)	C(C[6]N[6]O[6]H)(CCO)(H)2	C(CCO)(H)3	115.0030	0.000	1	115.0030	0.000	1	116.4322	1.997	50	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHP)(CH3)(O)	C(PC[6a]3)(CCO)(H)2	C(CCO)(H)3	C(CHHP)(CH3)(O)	C(PC[6a]3)(CCO)(H)2	C(CCO)(H)3	115.8236	0.753	5	115.8236	0.566	5	115.8236	0.566	5	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHS)(CH3)(O)	C(SC[6a]OO)(CCO)(H)2	C(CCO)(H)3	C(CHHS)(CH3)(O)	C(SC[6a]OO)(CCO)(H)2	C(CCO)(H)3	117.3275	1.616	2	117.3275	2.611	2	117.3275	2.611	2	116.6184	7.401	290	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:2:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(H)	C(CHHO)(CCH)(H)2	C(CCH)(OS)(H)2	C(CCHH)(CHHO)(H)	C(CHHO)(CCH)(H)2	C(CCH)(OS)(H)2	115.9940	0.000	1	115.9940	0.000	1	115.9940	0.000	1	116.0434	5.080	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(O)	C(CCHH)(CCO)(H)2	C(CCO)(OC)(H)2	C(CCHH)(CHHO)(O)	C(CCHH)(CCO)(H)2	C(CCO)(OC)(H)2	117.1630	2.858	2	117.1630	8.169	2	116.0504	5.926	7	116.0434	5.080	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(O)	C(CCHO)(CCO)(H)2	C(CCO)(OC)(H)2	C(CCHH)(CHHO)(O)	C(CCHO)(CCO)(H)2	C(CCO)(OC)(H)2	114.1960	2.382	2	114.1960	5.672	2	116.0504	5.926	7	116.0434	5.080	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(O)	C(CC[6a]CC)(CCO)(H)2	C(CCO)(OC)(H)2	C(CCHH)(CHHO)(O)	C(CC[6a]CC)(CCO)(H)2	C(CCO)(OC)(H)2	119.2670	0.000	1	119.2670	0.000	1	116.0504	5.926	7	116.0434	5.080	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:2:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(O)	C(CC[6a]HO)(CCO)(H)2	C(CCO)(OH)(H)2	C(CCHH)(CHHO)(O)	C(CC[6a]HO)(CCO)(H)2	C(CCO)(OH)(H)2	115.1840	0.716	2	115.1840	0.512	2	116.0504	5.926	7	116.0434	5.080	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:2:2:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:O-2:H-1:	C(CCHH)(CHOO)(O)	C(CC[5]HO)(CCO)(H)2	C(CCO)(OC)2(H)	C(CCHH)(CHOO)(O)	C(CC[5]HO)(CCO)(H)2	C(CCO)(OC)2(H)	114.8080	0.000	1	114.8080	0.000	1	114.8080	0.000	1	114.8080	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCC)(CCH)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCC)(CCH)(H)2	115.5540	0.000	1	115.5540	0.000	1	114.1930	3.705	2	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCH)(CCO)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCH)(CCO)(H)2	112.8320	0.000	1	112.8320	0.000	1	114.1930	3.705	2	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:N-3:H-1:H-1:	C(CC[5]HH)(CHHN)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CCH)(NCC)(H)2	C(CC[5]HH)(CHHN)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C(CCH)(NCC)(H)2	114.4410	0.000	1	114.4410	0.000	1	114.4410	0.000	1	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	C(CHHN)2(H)	C(NCuCH)(CCH)(H)2	C(NCuC)(CCH)(H)2	C(CHHN)2(H)	C(NCuCH)(CCH)(H)2	C(NCuC)(CCH)(H)2	118.7720	0.000	1	118.7720	0.000	1	116.0440	14.884	2	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	C(CHHN)2(H)	C(NFeCH)(CCH)(H)2	C(NFeC)(CCH)(H)2	C(CHHN)2(H)	C(NFeCH)(CCH)(H)2	C(NFeC)(CCH)(H)2	113.3160	0.000	1	113.3160	0.000	1	116.0440	14.884	2	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCH)(CCO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCH)(CCO)(H)2	116.7593	0.857	3	116.7593	0.734	3	117.6866	1.157	7	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCO)(CNO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCO)(CNO)(H)2	119.0280	0.000	1	119.0280	0.000	1	117.6866	1.157	7	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	C(CCH)(CCO)(H)2	C(CCHH)2(O)	C(CCHO)(CCO)(H)2	C(CCH)(CCO)(H)2	118.1750	0.636	2	118.1750	0.405	2	117.6866	1.157	7	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	C(CCC)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	C(CCC)(CCO)(H)2	118.1500	0.000	1	118.1500	0.000	1	117.6866	1.157	7	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	C(CCH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	C(CCH)(CCO)(H)2	119.2590	0.198	2	119.2590	0.039	2	119.2590	0.039	2	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCO)(H)2	C(CCO)(COO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCO)(H)2	C(CCO)(COO)(H)2	114.7190	0.000	1	114.7190	0.000	1	114.7190	0.000	1	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	N[6a]-3:C-3:H-1:H-1:	C(CN[6a]HH)(CC[6]HH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(N[6a]C[6a]2)(CCO)(H)2	C(CN[6a]HH)(CC[6]HH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(N[6a]C[6a]2)(CCO)(H)2	113.2210	0.000	1	113.2210	0.000	1	113.2210	0.000	1	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:C-4:O-1:	S-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)(CHHS)(O)	C(SC[6a]OO)(CCO)(H)2	C(CCO)(COO)(H)2	C(CCHH)(CHHS)(O)	C(SC[6a]OO)(CCO)(H)2	C(CCO)(COO)(H)2	114.1870	0.000	1	114.1870	0.000	1	114.1870	0.000	1	116.4333	5.322	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:2:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:O-2:H-1:	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(H)2	C(CCO)2(OC)(H)	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(H)2	C(CCO)2(OC)(H)	120.1010	0.000	1	120.1010	0.000	1	118.7385	3.713	2	118.7385	3.713	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:2:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:O-2:H-1:	C(CCHH)(CCHO)(O)	C(CC[3]HH)(CCO)(H)2	C(CCC)(CCO)(OH)(H)	C(CCHH)(CCHO)(O)	C(CC[3]HH)(CCO)(H)2	C(CCC)(CCO)(OH)(H)	117.3760	0.000	1	117.3760	0.000	1	118.7385	3.713	2	118.7385	3.713	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	3:3:3:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:C-3:H-1:	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(CCO)3(H)	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(CCO)3(H)	115.5615	0.332	2	115.5615	0.110	2	115.5615	0.110	2	115.5615	0.110	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)(H)2	117.3300	0.000	1	117.3300	0.000	1	115.4012	3.393	5	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(H)2	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	C(CH3)(CCH)(H)2	115.3163	1.875	3	115.3163	3.514	3	115.4012	3.393	5	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(H)	C(CHHN)(CCH)(H)2	C(CHHN)(CCH)(H)2	C(CCHH)2(H)	C(CHHN)(CCH)(H)2	C(CHHN)(CCH)(H)2	113.7270	0.000	1	113.7270	0.000	1	115.4012	3.393	5	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[3]HH)(CCHH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)2	C(CCHH)(CCH)(H)2	C(CC[3]HH)(CCHH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)2	C(CCHH)(CCH)(H)2	116.1450	0.000	1	116.1450	0.000	1	116.1450	0.000	1	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	N-4:C-3:H-1:H-1:	C(CHHN)2(H)	C(NAlCC)(CCH)(H)2	C(NAlCC)(CCH)(H)2	C(CHHN)2(H)	C(NAlCC)(CCH)(H)2	C(NAlCC)(CCH)(H)2	114.2210	0.000	1	114.2210	0.000	1	117.4347	7.758	3	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	N-4:C-3:H-1:H-1:	C(CHHN)2(H)	C(NFeCC)(CCH)(H)2	C(NFeCC)(CCH)(H)2	C(CHHN)2(H)	C(NFeCC)(CCH)(H)2	C(NFeCC)(CCH)(H)2	118.9290	0.000	1	118.9290	0.000	1	117.4347	7.758	3	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	N-4:C-3:H-1:H-1:	C(CHHN)2(H)	C(NNiCC)(CCH)(H)2	C(NNiCC)(CCH)(H)2	C(CHHN)2(H)	C(NNiCC)(CCH)(H)2	C(NNiCC)(CCH)(H)2	119.1540	0.000	1	119.1540	0.000	1	117.4347	7.758	3	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:H-1:	P-4:C-3:H-1:H-1:	P-4:C-3:H-1:H-1:	C(CHHP)2(H)	C(PCoCC)(CCH)(H)2	C(PCoCC)(CCH)(H)2	C(CHHP)2(H)	C(PCoCC)(CCH)(H)2	C(PCoCC)(CCH)(H)2	112.8710	0.000	1	112.8710	0.000	1	112.8710	0.000	1	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	C(CC3)(CCO)(Br)(H)	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	C(CC3)(CCO)(Br)(H)	116.2545	0.275	2	116.2545	0.076	2	116.2545	0.076	2	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:H-1:	C(CBrCH)(CCHH)(O)	C(CBrCH)(CCO)(Br)(H)	C(CCHH)(CCO)(H)2	C(CBrCH)(CCHH)(O)	C(CBrCH)(CCO)(Br)(H)	C(CCHH)(CCO)(H)2	118.8400	0.000	1	118.8400	0.000	1	118.8400	0.000	1	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C(CClCH)(CCHH)(O)	C(CCFF)(CCO)(Cl)(H)	C(CCHH)(CCO)(H)2	C(CClCH)(CCHH)(O)	C(CCFF)(CCO)(Cl)(H)	C(CCHH)(CCO)(H)2	116.1435	0.182	2	116.1435	0.033	2	117.9797	4.677	4	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(Cl)(H)	C(CC[5]HH)(CCO)(H)2	C(CClCH)(CCHH)(O)	C(CCHH)(CCO)(Cl)(H)	C(CC[5]HH)(CCO)(H)2	119.8160	0.716	2	119.8160	0.512	2	117.9797	4.677	4	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:D-1:H-1:	C-4:C-3:F-1:F-1:	C(CCDH)(CCFF)(O)	C(CCHH)(CCO)(D)(H)	C(CCHO)(CCO)(F)2	C(CCDH)(CCFF)(O)	C(CCHH)(CCO)(D)(H)	C(CCHO)(CCO)(F)2	119.6640	0.000	1	119.6640	0.000	1	119.6640	0.000	1	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:F-1:H-1:	C-4:C-3:H-1:H-1:	C(CCFH)(CCHH)(O)	C(CCFF)(CCO)(F)(H)	C(CCHH)(CCO)(H)2	C(CCFH)(CCHH)(O)	C(CCFF)(CCO)(F)(H)	C(CCHH)(CCO)(H)2	118.2737	0.113	3	118.2737	0.013	3	118.2737	0.013	3	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:F-1:F-1:	C(CCFF)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHO)(CCO)(F)2	C(CCFF)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHO)(CCO)(F)2	117.7600	0.000	1	117.7600	0.000	1	117.7600	0.000	1	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCCH)(CCO)(H)2	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCCH)(CCO)(H)2	116.3087	0.580	3	116.3087	0.337	3	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHH)(CCO)(H)2	118.8190	2.414	2	118.8190	5.828	2	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHO)(CCO)(H)2	C(CCHH)2(O)	C(CCCH)(CCO)(H)2	C(CCHO)(CCO)(H)2	114.5500	0.000	1	114.5500	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCCN)(CCO)(H)2	C(CCCN)(CCO)(H)2	C(CCHH)2(O)	C(CCCN)(CCO)(H)2	C(CCCN)(CCO)(H)2	116.6675	0.067	2	116.6675	0.005	2	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCCO)(CCO)(H)2	C(CCCO)(CCO)(H)2	C(CCHH)2(O)	C(CCCO)(CCO)(H)2	C(CCCO)(CCO)(H)2	120.6130	0.000	1	120.6130	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)(H)2	117.7929	1.567	18	117.7929	2.455	18	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHO)(CCO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHO)(CCO)(H)2	117.6020	0.054	2	117.6020	0.003	2	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHS)(CCO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CCHS)(CCO)(H)2	117.4620	0.000	1	117.4620	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CHHN)(CCO)(H)2	C(CCHH)2(O)	C(CCHH)(CCO)(H)2	C(CHHN)(CCO)(H)2	118.0610	0.000	1	118.0610	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CCHW)(CCO)(H)2	C(CC3)(CCO)(H)2	C(CCHH)2(O)	C(CCHW)(CCO)(H)2	C(CC3)(CCO)(H)2	117.0690	0.000	1	117.0690	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	C(CCCH)(CCO)(H)2	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	C(CCCH)(CCO)(H)2	115.9090	0.000	1	115.9090	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	C(CCCO)(CCO)(H)2	C(CCHH)2(O)	C(CC[5]CH)(CCO)(H)2	C(CCCO)(CCO)(H)2	115.7790	0.000	1	115.7790	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5]CO)(CCO)(H)2	C(CCCH)(CCO)(H)2	C(CCHH)2(O)	C(CC[5]CO)(CCO)(H)2	C(CCCH)(CCO)(H)2	118.0810	0.000	1	118.0810	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	118.1169	1.578	8	118.1169	2.491	8	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(O)	C(CC[5]HH)(CCO)(H)2	C(CH3)(CCO)(H)2	117.6333	0.312	4	117.6333	0.097	4	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5a]CH)(CCO)(H)2	C(CC[5a]HH)(CCO)(H)2	C(CCHH)2(O)	C(CC[5a]CH)(CCO)(H)2	C(CC[5a]HH)(CCO)(H)2	118.2155	0.327	2	118.2155	0.107	2	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CC[5a]CH)(CCO)(H)2	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CC[5a]CH)(CCO)(H)2	119.9250	0.000	1	119.9250	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(O)	C(CC[5a]C[6a]H)(CCO)(H)2	C(CH3)(CCO)(H)2	116.4270	0.000	1	116.4270	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[5a]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CC[5a]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	115.6480	0.000	1	115.6480	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(CCHH)(CCO)(H)2	118.7595	1.754	2	118.7595	3.078	2	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(CC[6]HH)(CCO)(H)2	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(CC[6]HH)(CCO)(H)2	118.1620	0.000	1	118.1620	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(O)	C(CC[6]CH)(CCO)(H)2	C(CH3)(CCO)(H)2	114.1800	0.864	2	114.1800	0.747	2	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	117.7450	0.658	3	117.7450	0.432	3	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(O)	C(CC[6]HH)(CCO)(H)2	C(CH3)(CCO)(H)2	116.2240	0.000	1	116.2240	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]CC)(CCO)(H)2	C(CC[6a]CH)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]CC)(CCO)(H)2	C(CC[6a]CH)(CCO)(H)2	116.7250	0.000	1	116.7250	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	C(CC3)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]CH)(CCO)(H)2	C(CC3)(CCO)(H)2	117.5180	0.000	1	117.5180	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	C(CCHH)(CCO)(H)2	116.2890	1.050	4	116.2890	1.103	4	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]HH)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	C(CC[6a]HH)(CCO)(H)2	119.3360	0.000	1	119.3360	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]HH)(CCO)(H)2	C(CH3)(CCO)(H)2	116.3185	0.432	2	116.3185	0.187	2	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]HN)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]HN)(CCO)(H)2	C(CCHH)(CCO)(H)2	120.2920	0.000	1	120.2920	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]HO)(CCO)(H)2	C(CC[6a]HO)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]HO)(CCO)(H)2	C(CC[6a]HO)(CCO)(H)2	116.8340	0.000	1	116.8340	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CC[6a]HO)(CCO)(H)2	C(CHHO)(CCO)(H)2	C(CCHH)2(O)	C(CC[6a]HO)(CCO)(H)2	C(CHHO)(CCO)(H)2	117.1190	0.000	1	117.1190	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CClCH)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CCHH)2(O)	C(CClCH)(CCO)(H)2	C(CCHH)(CCO)(H)2	116.0900	0.000	1	116.0900	0.000	1	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(O)	C(CH3)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(O)	C(CH3)(CCO)(H)2	C(CH3)(CCO)(H)2	116.5425	3.226	4	116.5425	10.408	4	117.4125	2.715	78	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5,5,6]HH)(CCHH)(O)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[5,5,6]HH)(CCHH)(O)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	C(CCHH)(CCO)(H)2	118.7260	0.000	1	118.7260	0.000	1	118.7260	0.000	1	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C(CCHH)(CCO)(H)2	120.8040	0.000	1	120.8040	0.000	1	120.8040	0.000	1	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:Br-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]BrH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(Br)(H)	C(CCCH)(CCO)(H)2	C(CC[5]BrH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(Br)(H)	C(CCCH)(CCO)(H)2	119.5425	0.771	2	119.5425	0.595	2	119.5425	0.595	2	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:Br-1:H-1:	C(CC[5]HH)(CBrCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCCH)(CCO)(Br)(H)	C(CC[5]HH)(CBrCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCCH)(CCO)(Br)(H)	120.0035	0.750	2	120.0035	0.563	2	120.0035	0.563	2	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,5]O[5]H)(CCO)(H)2	C(CC[6a]HH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,5]O[5]H)(CCO)(H)2	C(CC[6a]HH)(CCO)(H)2	114.5700	0.000	1	114.5700	0.000	1	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CCHH)(CCO)(H)2	119.4620	0.000	1	119.4620	0.000	1	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCCH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCCH)(CCO)(H)2	118.0835	1.389	2	118.0835	1.931	2	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCHH)(CCO)(H)2	119.1527	1.497	6	119.1527	2.240	6	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C(CCHH)(CCO)(H)2	116.1320	0.274	2	116.1320	0.075	2	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CCCH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CCCH)(CCO)(H)2	116.7125	0.506	2	116.7125	0.256	2	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]CH)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[5]CH)(CCO)(H)2	121.2470	0.000	1	121.2470	0.000	1	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[6a]C[5]H)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C(CC[6a]C[5]H)(CCO)(H)2	117.7230	2.092	3	117.7230	4.377	3	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(O)	C(C[5]N[5,5]C[5]H)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CC[5]HH)(CCHH)(O)	C(C[5]N[5,5]C[5]H)(CCO)(H)2	C(CH3)(CCO)(H)2	115.0460	0.000	1	115.0460	0.000	1	117.9087	4.097	19	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[5,6]C[6]H)(CCO)(H)2	C(CH3)(CCO)(H)2	116.5960	0.000	1	116.5960	0.000	1	116.1547	1.724	7	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6,6a]C[6]O)(CCO)(H)2	C(CCHH)(CCO)(H)2	116.3440	0.000	1	116.3440	0.000	1	116.1547	1.724	7	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CCHH)(CCO)(H)2	113.6010	0.000	1	113.6010	0.000	1	116.1547	1.724	7	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CCHH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCO)(H)2	C(CCHH)(CCO)(H)2	116.0780	0.000	1	116.0780	0.000	1	116.1547	1.724	7	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6a]HH)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6a]HH)(CCO)(H)2	118.0410	0.000	1	118.0410	0.000	1	116.1547	1.724	7	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6a]HO)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CC[6a]HO)(CCO)(H)2	116.1070	0.000	1	116.1070	0.000	1	116.1547	1.724	7	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(CCHH)(O)	C(C[6]O[6]2H)(CCO)(H)2	C(CC[6a]HO)(CCO)(H)2	C(CC[6]HH)(CCHH)(O)	C(C[6]O[6]2H)(CCO)(H)2	C(CC[6a]HO)(CCO)(H)2	116.3160	0.000	1	116.3160	0.000	1	116.1547	1.724	7	117.4544	3.394	132	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:2:1:	C-4:C-4:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:O-2:H-1:	C(CCFF)(CCHO)(O)	C(CC[6a]HO)(CCO)(F)2	C(CCHH)(CCO)(OC)(H)	C(CCFF)(CCHO)(O)	C(CC[6a]HO)(CCO)(F)2	C(CCHH)(CCO)(OC)(H)	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	117.4273	6.706	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:2:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(H)2	C(CC3)(CCO)(OC)(H)	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(H)2	C(CC3)(CCO)(OC)(H)	119.5430	0.000	1	119.5430	0.000	1	119.5430	0.000	1	117.4273	6.706	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:2:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C(CC[5]HH)(CCHO)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CCHH)(CCO)(OC)(H)	C(CC[5]HH)(CCHO)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C(CCHH)(CCO)(OC)(H)	120.1180	0.000	1	120.1180	0.000	1	120.1180	0.000	1	117.4273	6.706	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:2:1:	C-4:C-4:O-1:	P-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C(CCHO)(CHHP)(O)	C(PC[6a]2O)(CCO)(H)2	C(CH3)(CCO)(OH)(H)	C(CCHO)(CHHP)(O)	C(PC[6a]2O)(CCO)(H)2	C(CH3)(CCO)(OH)(H)	115.8620	2.353	4	115.8620	5.534	4	115.8620	5.534	4	117.4273	6.706	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:3:3:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:C-3:H-1:	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CCHH)(CCO)2(H)	118.4550	0.000	1	118.4550	0.000	1	118.4550	0.000	1	118.4550	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(CH3)2(CCO)(H)	C(CCCH)(CCHH)(O)	C(CC[5]HH)(CCO)(H)2	C(CH3)2(CCO)(H)	116.9030	0.000	1	116.9030	0.000	1	116.9230	0.001	2	117.3717	1.053	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(CH3)2(CCO)(H)	C(CCCH)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(CH3)2(CCO)(H)	116.9430	0.000	1	116.9430	0.000	1	116.9230	0.001	2	117.3717	1.053	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CH3)2(CCO)(H)	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C(CH3)2(CCO)(H)	116.8000	0.000	1	116.8000	0.000	1	117.3090	0.518	2	117.3717	1.053	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	117.8180	0.000	1	117.8180	0.000	1	117.3090	0.518	2	117.3717	1.053	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[6]HH)(CCCH)(O)	C(C[6]C[3x6]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[6]HH)(CCCH)(O)	C(C[6]C[3x6]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	119.2640	0.000	1	119.2640	0.000	1	117.8830	3.814	2	117.3717	1.053	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:1:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	C(CC[6]HH)(CCCH)(O)	C(C[6]C[6,6]C[6]H)(CCO)(H)2	C(CCHH)(CH3)(CCO)(H)	116.5020	0.000	1	116.5020	0.000	1	117.8830	3.814	2	117.3717	1.053	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:2:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C(CCCO)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CH3)2(CCO)(OH)	C(CCCO)(CCHH)(O)	C(CCHH)(CCO)(H)2	C(CH3)2(CCO)(OH)	117.9476	0.292	5	117.9476	0.085	5	118.0584	0.245	7	118.0357	0.762	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:2:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C(CCCO)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(CH3)2(CCO)(OH)	C(CCCO)(CCHH)(O)	C(CC[6]HH)(CCO)(H)2	C(CH3)2(CCO)(OH)	119.0110	0.000	1	119.0110	0.000	1	118.0584	0.245	7	118.0357	0.762	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:2:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C(CCCO)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CH3)2(CCO)(OH)	C(CCCO)(CCHH)(O)	C(CC[6a]C[5]H)(CCO)(H)2	C(CH3)2(CCO)(OH)	117.6600	0.000	1	117.6600	0.000	1	118.0584	0.245	7	118.0357	0.762	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:2:	C-4:C-4:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C(CC[5,6]HH)(CCCO)(O)	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	C(CH3)2(CCO)(OH)	C(CC[5,6]HH)(CCCO)(O)	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	C(CH3)2(CCO)(OH)	117.0385	0.176	2	117.0385	0.031	2	117.0385	0.031	2	118.0357	0.762	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:2:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C(CC[6]HH)(CCCO)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CH3)2(CCO)(OC)	C(CC[6]HH)(CCCO)(O)	C(C[6]C[6]O[6]H)(CCO)(H)2	C(CH3)2(CCO)(OC)	119.8710	0.000	1	119.8710	0.000	1	119.8710	0.000	1	118.0357	0.762	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(CCO)2	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CCHH)2(CCO)2	117.7650	0.392	2	117.7650	0.153	2	117.5538	0.158	6	117.5538	0.158	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:3:3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CH3)2(CCO)2	C(CCHH)(CC3)(O)	C(CCHH)(CCO)(H)2	C(CH3)2(CCO)2	117.4483	0.409	4	117.4483	0.167	4	117.5538	0.158	6	117.5538	0.158	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:C-3:	C(CBrCH)(CC3)(O)	C(CC[6a]HH)(CCO)(Br)(H)	C(CH3)3(CCO)	C(CBrCH)(CC3)(O)	C(CC[6a]HH)(CCO)(Br)(H)	C(CH3)3(CCO)	117.9910	0.000	1	117.9910	0.000	1	117.9910	0.000	1	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:F-1:F-1:	C-4:C-4:C-4:C-3:	C(CCFF)(CC3)(O)	C(CCOO)(CCO)(F)2	C(CH3)3(CCO)	C(CCFF)(CC3)(O)	C(CCOO)(CCO)(F)2	C(CH3)3(CCO)	122.7810	0.000	1	122.7810	0.000	1	122.7810	0.000	1	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:F-1:H-1:	C-4:C-4:C-4:C-3:	C(CCFH)(CC3)(O)	C(CC[6a]HN)(CCO)(F)(H)	C(CH3)3(CCO)	C(CCFH)(CC3)(O)	C(CC[6a]HN)(CCO)(F)(H)	C(CH3)3(CCO)	118.9453	0.586	3	118.9453	0.343	3	118.9453	0.343	3	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(CC3)(O)	C(CCCH)(CCO)(H)2	C(CH3)3(CCO)	C(CCHH)(CC3)(O)	C(CCCH)(CCO)(H)2	C(CH3)3(CCO)	118.1740	0.768	2	118.1740	0.590	2	117.9513	0.312	4	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(CC3)(O)	C(CCHO)(CCO)(H)2	C(CH3)3(CCO)	C(CCHH)(CC3)(O)	C(CCHO)(CCO)(H)2	C(CH3)3(CCO)	117.4560	0.000	1	117.4560	0.000	1	117.9513	0.312	4	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(CC3)(O)	C(CC[5]C[6]H)(CCO)(H)2	C(CH3)3(CCO)	C(CCHH)(CC3)(O)	C(CC[5]C[6]H)(CCO)(H)2	C(CH3)3(CCO)	118.0010	0.000	1	118.0010	0.000	1	117.9513	0.312	4	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[5]HH)(CC3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CH3)3(CCO)	C(CC[5]HH)(CC3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C(CH3)3(CCO)	118.5090	0.000	1	118.5090	0.000	1	118.5090	0.000	1	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[6]HH)(CC3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(H)2	C(CH3)3(CCO)	C(CC[6]HH)(CC3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(H)2	C(CH3)3(CCO)	118.4230	0.000	1	118.4230	0.000	1	117.9895	0.097	4	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[6]HH)(CC3)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CH3)3(CCO)	C(CC[6]HH)(CC3)(O)	C(C[6]C[6]2H)(CCO)(H)2	C(CH3)3(CCO)	117.8450	0.143	3	117.8450	0.020	3	117.9895	0.097	4	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:C-4:O-1:	P-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CHHP)(CC3)(O)	C(PC[6a]2O)(CCO)(H)2	C(CH3)3(CCO)	C(CHHP)(CC3)(O)	C(PC[6a]2O)(CCO)(H)2	C(CH3)3(CCO)	116.9360	0.000	1	116.9360	0.000	1	116.9360	0.000	1	118.4544	1.840	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(O)	C(CCCO)(CCO)(OC)(H)	C(CCO)(H)3	C(CCHO)(CH3)(O)	C(CCCO)(CCO)(OC)(H)	C(CCO)(H)3	117.2510	0.000	1	117.2510	0.000	1	118.2566	1.134	9	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(O)	C(CCHO)(CCO)(OH)(H)	C(CCO)(H)3	C(CCHO)(CH3)(O)	C(CCHO)(CCO)(OH)(H)	C(CCO)(H)3	119.1590	0.491	3	119.1590	0.241	3	118.2566	1.134	9	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(O)	C(CC[5]HH)(CCO)(OC)(H)	C(CCO)(H)3	C(CCHO)(CH3)(O)	C(CC[5]HH)(CCO)(OC)(H)	C(CCO)(H)3	117.3680	0.000	1	117.3680	0.000	1	118.2566	1.134	9	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(OH)(H)	C(CCO)(H)3	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(OH)(H)	C(CCO)(H)3	116.8980	0.000	1	116.8980	0.000	1	118.2566	1.134	9	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(ON)(H)	C(CCO)(H)3	C(CCHO)(CH3)(O)	C(CC[6a]HH)(CCO)(ON)(H)	C(CCO)(H)3	119.6800	0.000	1	119.6800	0.000	1	118.2566	1.134	9	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(O)	C(CC[6a]HO)(CCO)(OH)(H)	C(CCO)(H)3	C(CCHO)(CH3)(O)	C(CC[6a]HO)(CCO)(OH)(H)	C(CCO)(H)3	117.8175	0.292	2	117.8175	0.085	2	118.2566	1.134	9	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	C(CCO)(H)3	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	C(CCO)(H)3	118.6800	0.000	1	118.6800	0.000	1	118.5847	0.772	3	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	C(CCO)(H)3	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	C(CCO)(H)3	118.5370	1.237	2	118.5370	1.531	2	118.5847	0.772	3	118.3386	0.987	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	N-3:C-3:H-1:H-1:	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	C(NC[6a]C)(CCO)(H)2	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	C(NC[6a]C)(CCO)(H)2	116.5825	0.398	2	116.5825	0.158	2	116.5825	0.158	2	117.4943	2.574	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	3:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:C-3:H-1:H-1:	C(CC[5]HO)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C(CCH)(CCO)(H)2	C(CC[5]HO)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C(CCH)(CCO)(H)2	119.3180	0.000	1	119.3180	0.000	1	119.3180	0.000	1	117.4943	2.574	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:F-1:F-1:	C(CCFF)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	C(CCHO)(CCO)(F)2	C(CCFF)(CCHO)(O)	C(CC3)(CCO)(OC)(H)	C(CCHO)(CCO)(F)2	120.7465	0.204	2	120.7465	0.042	2	121.1123	0.422	3	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:F-1:F-1:	C(CCFF)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CCO)(F)2	C(CCFF)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CCO)(F)2	121.8440	0.000	1	121.8440	0.000	1	121.1123	0.422	3	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCCH)(CCO)(OH)(H)	C(CC[5]CH)(CCO)(H)2	119.5690	0.000	1	119.5690	0.000	1	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCCO)(CCO)(OH)(H)	C(CC[5]CH)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCCO)(CCO)(OH)(H)	C(CC[5]CH)(CCO)(H)2	120.2640	0.000	1	120.2640	0.000	1	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OC)(H)	C(CCHO)(CCO)(H)2	120.2760	0.000	1	120.2760	0.000	1	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OH)(H)	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OH)(H)	C(CCHH)(CCO)(H)2	118.1154	1.155	5	118.1154	1.333	5	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OH)(H)	C(CCHS)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCHH)(CCO)(OH)(H)	C(CCHS)(CCO)(H)2	118.2610	2.137	2	118.2610	4.566	2	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OC)(H)	C(CC3)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OC)(H)	C(CC3)(CCO)(H)2	117.6770	0.000	1	117.6770	0.000	1	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OH)(H)	C(CCHO)(CCO)(H)2	120.4290	0.000	1	120.4290	0.000	1	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	C(CCHO)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	C(CCHO)(CCO)(H)2	119.1565	0.262	2	119.1565	0.069	2	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	C(CC[6a]HO)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CCHO)(CCO)(OSi)(H)	C(CC[6a]HO)(CCO)(H)2	121.7415	0.409	2	121.7415	0.168	2	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	C(CCHH)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	C(CCHH)(CCO)(H)2	116.5160	0.000	1	116.5160	0.000	1	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	C(CC[6]HH)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CC[6]HH)(CCO)(OC)(H)	C(CC[6]HH)(CCO)(H)2	118.4103	0.870	3	118.4103	0.757	3	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(OC)(H)	C(CCOO)(CCO)(H)2	C(CCHH)(CCHO)(O)	C(CC[6a]HO)(CCO)(OC)(H)	C(CCOO)(CCO)(H)2	119.4710	0.000	1	119.4710	0.000	1	118.9680	2.325	21	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	N-4:C-3:H-1:H-1:	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	C(NCHH)(CCO)(H)2	C(CCHO)(CHHN)(O)	C(CCHO)(CCO)(OH)(H)	C(NCHH)(CCO)(H)2	115.3825	1.309	2	115.3825	1.713	2	115.3825	1.713	2	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:O-2:H-1:	C[6]-4:C-3:H-1:H-1:	C(CC[6]HH)(CC[6]HO)(O)	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	C(C[6]C[6,6a]2H)(CCO)(H)2	C(CC[6]HH)(CC[6]HO)(O)	C(C[6]C[6,6a]2C)(CCO)(OH)(H)	C(C[6]C[6,6a]2H)(CCO)(H)2	120.8970	0.000	1	120.8970	0.000	1	120.8970	0.000	1	119.0121	3.547	27	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:4:3:1:	C-4:C-4:O-1:	C[3]-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C(CC[3]HO)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(OH)(H)	C(CCCO)(CCHH)(CCO)(H)	C(CC[3]HO)(CCCH)(O)	C(C[3]C[3]2H)(CCO)(OH)(H)	C(CCCO)(CCHH)(CCO)(H)	121.1050	0.000	1	121.1050	0.000	1	121.1050	0.000	1	118.3370	4.057	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:4:3:1:	C-4:C-4:O-1:	C[4]-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C(CC[4]HO)(CCCH)(O)	C(C[4]C[4]2H)(CCO)(OC)(H)	C(CCHO)(CH3)(CCO)(H)	C(CC[4]HO)(CCCH)(O)	C(C[4]C[4]2H)(CCO)(OC)(H)	C(CCHO)(CH3)(CCO)(H)	118.9165	0.233	2	118.9165	0.054	2	118.9165	0.054	2	118.3370	4.057	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:4:3:1:	C-4:C-4:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C(CC[5]HO)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(OC)(H)	C(CCHH)(CH3)(CCO)(H)	C(CC[5]HO)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(OC)(H)	C(CCHH)(CH3)(CCO)(H)	116.3735	0.363	2	116.3735	0.132	2	116.3735	0.132	2	118.3370	4.057	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:4:3:3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:C-3:	C(CCHO)(CC3)(O)	C(CCHO)(CCO)(OC)(H)	C(CH3)2(CCH)(CCO)	C(CCHO)(CC3)(O)	C(CCHO)(CCO)(OC)(H)	C(CH3)2(CCH)(CCO)	118.7742	0.629	4	118.7742	0.396	4	118.7742	0.396	4	118.7742	0.396	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:O-2:H-1:	C-4:C-4:C-4:C-3:	C(CCHO)(CC3)(O)	C(CC[6]HH)(CCO)(OH)(H)	C(CCHH)(CH3)2(CCO)	C(CCHO)(CC3)(O)	C(CC[6]HH)(CCO)(OH)(H)	C(CCHH)(CH3)2(CCO)	119.9040	0.000	1	119.9040	0.000	1	119.9040	0.000	1	119.5310	0.278	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:2:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:S-2:H-1:	C-4:C-4:C-4:C-3:	C(CCHS)(CC3)(O)	C(CN[5a]HH)(CCO)(SC)(H)	C(CH3)3(CCO)	C(CCHS)(CC3)(O)	C(CN[5a]HH)(CCO)(SC)(H)	C(CH3)3(CCO)	119.1580	0.000	1	119.1580	0.000	1	119.1580	0.000	1	119.5310	0.278	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CCHH)(CCO)2(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CCHH)(CCO)2(H)	C(CCO)(H)3	116.9833	0.706	6	116.9833	0.499	6	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CCHN)(CCO)(COO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CCHN)(CCO)(COO)(H)	C(CCO)(H)3	118.3000	0.077	3	118.3000	0.006	3	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCO)(H)3	117.3030	0.676	2	117.3030	0.457	2	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[5a]C[6a]H)(CCO)2(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[5a]C[6a]H)(CCO)2(H)	C(CCO)(H)3	117.2650	1.140	2	117.2650	1.299	2	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCO)(H)3	117.3400	0.000	1	117.3400	0.000	1	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	C(CCO)(H)3	117.7110	0.000	1	117.7110	0.000	1	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]3)(CCO)2(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]3)(CCO)2(H)	C(CCO)(H)3	118.2285	3.812	2	118.2285	14.531	2	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	C(CCO)(H)3	117.2895	0.850	8	117.2895	0.723	8	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(CCO)(H)3	118.2670	0.327	3	118.2670	0.107	3	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCO)(H)3	115.4770	0.000	1	115.4770	0.000	1	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)2(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)2(H)	C(CCO)(H)3	117.1865	1.036	6	117.1865	1.073	6	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CCO)2(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CCO)2(H)	C(CCO)(H)3	118.8995	0.548	2	118.8995	0.300	2	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(CCO)(H)3	116.9785	0.063	2	116.9785	0.004	2	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCO)(COO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCO)(COO)(H)	C(CCO)(H)3	116.4430	0.000	1	116.4430	0.000	1	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(CCO)(H)3	118.6385	0.599	2	118.6385	0.359	2	117.4913	1.217	42	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:S-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCHS)(CH3)(O)	C(CCHH)(SIr2)(CCO)(H)	C(CCO)(H)3	C(CCHS)(CH3)(O)	C(CCHH)(SIr2)(CCO)(H)	C(CCO)(H)3	117.4905	0.139	2	117.4905	0.019	2	117.4905	0.019	2	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[4,5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[4,5]C[6a]H)(CH3)(O)	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	C(CCO)(H)3	C(CC[4,5]C[6a]H)(CH3)(O)	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	C(CCO)(H)3	116.9950	0.000	1	116.9950	0.000	1	116.9950	0.000	1	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[5,5]-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5,5]CH)(CH3)(O)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C(CCO)(H)3	C(CC[5,5]CH)(CH3)(O)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C(CCO)(H)3	117.9845	0.329	2	117.9845	0.108	2	117.9845	0.108	2	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C(CCO)(H)3	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C(CCO)(H)3	115.9650	0.570	2	115.9650	0.325	2	117.2640	3.060	4	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)2(H)	C(CCO)(H)3	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)2(H)	C(CCO)(H)3	118.5630	1.451	2	118.5630	2.105	2	117.2640	3.060	4	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]CH)(CH3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CCO)(H)3	C(CC[6]CH)(CH3)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CCO)(H)3	115.7567	0.435	4	115.7567	0.189	4	115.7567	0.189	4	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	3:1:1:1:	C-4:C-4:O-1:	P-4:C-3:N-3:H-1:	C-3:H-1:H-1:H-1:	C(CHNP)(CH3)(O)	C(PO3)(CCO)(NCH)(H)	C(CCO)(H)3	C(CHNP)(CH3)(O)	C(PO3)(CCO)(NCH)(H)	C(CCO)(H)3	116.3420	0.000	1	116.3420	0.000	1	116.3420	0.000	1	117.3393	1.323	56	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CCCH)(CCH)(CCO)(H)	C(CCHO)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CCCH)(CCH)(CCO)(H)	C(CCHO)(CCO)(H)2	121.5310	0.000	1	121.5310	0.000	1	119.3574	2.924	5	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCHH)(CCO)(H)2	120.5840	0.000	1	120.5840	0.000	1	119.3574	2.924	5	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCHH)(CCO)(H)2	119.0870	0.000	1	119.0870	0.000	1	119.3574	2.924	5	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CH3)(CCH)(CCO)(H)	C(CCHO)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CH3)(CCH)(CCO)(H)	C(CCHO)(CCO)(H)2	118.2910	0.000	1	118.2910	0.000	1	119.3574	2.924	5	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(COO)(H)	C(CCHO)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CH3)(CCO)(COO)(H)	C(CCHO)(CCO)(H)2	117.2940	0.000	1	117.2940	0.000	1	119.3574	2.924	5	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C(CC[3x6]HH)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[3x6]C[6,6]3)(CCO)(H)2	C(CC[3x6]HH)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[3x6]C[6,6]3)(CCO)(H)2	118.2000	0.389	2	118.2000	0.151	2	118.2000	0.151	2	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCO)(H)2	C(CCHH)(CCHN)(O)	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCO)(H)2	116.1790	0.000	1	116.1790	0.000	1	116.1790	0.000	1	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]C[6]H)(CCHH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	C(CC[6]HH)(CCO)(H)2	C(CC[6a]C[6]H)(CCHH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	C(CC[6]HH)(CCO)(H)2	117.9620	0.000	2	117.9620	0.000	2	117.9620	0.000	2	118.5290	2.407	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHN)(H)	C(CHHO)(CCH)(NCC)(H)	C(CH3)2(CCH)(H)	C(CCCH)(CCHN)(H)	C(CHHO)(CCH)(NCC)(H)	C(CH3)2(CCH)(H)	116.3390	0.000	2	116.3390	0.000	2	116.3390	0.000	2	118.9104	7.935	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CC3)(CCO)2(H)	C(CH3)2(CCO)(H)	C(CCCH)2(O)	C(CC3)(CCO)2(H)	C(CH3)2(CCO)(H)	121.8960	0.000	2	121.8960	0.000	2	120.6247	4.849	3	118.9104	7.935	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CCHH)(CCO)2(H)	C(CCHH)2(CCO)(H)	C(CCCH)2(O)	C(CCHH)(CCO)2(H)	C(CCHH)2(CCO)(H)	118.0820	0.000	1	118.0820	0.000	1	120.6247	4.849	3	118.9104	7.935	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CCCH)(CC3)(O)	C(CC[6a]CH)(CCO)(COO)(H)	C(CCHH)(CH3)2(CCO)	C(CCCH)(CC3)(O)	C(CC[6a]CH)(CCO)(COO)(H)	C(CCHH)(CH3)2(CCO)	117.8160	0.000	1	117.8160	0.000	1	117.8160	0.000	1	117.8160	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(O)	C(CCCH)(CCO)(CNO)(OH)	C(CCO)(H)3	C(CCCO)(CH3)(O)	C(CCCH)(CCO)(CNO)(OH)	C(CCO)(H)3	117.6240	0.000	1	117.6240	0.000	1	118.2796	1.583	5	118.0897	1.483	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CCO)2(OO)	C(CCO)(H)3	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CCO)2(OO)	C(CCO)(H)3	117.8835	2.012	2	117.8835	4.047	2	118.2796	1.583	5	118.0897	1.483	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(O)	C(CC[6a]HN)(CCO)2(OH)	C(CCO)(H)3	C(CCCO)(CH3)(O)	C(CC[6a]HN)(CCO)2(OH)	C(CCO)(H)3	119.0035	0.702	2	119.0035	0.493	2	118.2796	1.583	5	118.0897	1.483	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:N-3:C-2:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(NHS)(CC)	C(CCO)(H)3	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(NHS)(CC)	C(CCO)(H)3	117.1400	0.000	1	117.1400	0.000	1	117.1400	0.000	1	118.0897	1.483	6	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:H-1:	C(CCCO)(CCHH)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	C(CH3)(CCO)(H)2	C(CCCO)(CCHH)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	C(CH3)(CCO)(H)2	116.4160	0.000	1	116.4160	0.000	1	117.6980	3.287	2	117.6980	3.287	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:H-1:	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(COS)(OH)	C(CH3)(CCO)(H)2	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(COS)(OH)	C(CH3)(CCO)(H)2	118.9800	0.000	1	118.9800	0.000	1	117.6980	3.287	2	117.6980	3.287	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	4:3:3:1:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:C-3:H-1:	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	C(CC3)(CCO)2(H)	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	C(CC3)(CCO)2(H)	117.3410	0.000	2	117.3410	0.000	2	117.3410	0.000	2	117.3410	0.000	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:2:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-3:C-3:O-2:	C-4:C-4:C-3:H-1:	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	C(CCHH)2(CCO)(H)	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	C(CCHH)2(CCO)(H)	116.1680	0.000	2	116.1680	0.000	2	116.1680	0.000	2	116.1680	0.000	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCO)(H)3	118.3760	0.000	1	118.3760	0.000	1	118.3760	0.000	1	119.3650	1.956	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-3:C-3:N-3:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(COO)(NCC)	C(CCO)(H)3	C(CCCN)(CH3)(O)	C(CCHO)(CCO)(COO)(NCC)	C(CCO)(H)3	120.3540	0.000	1	120.3540	0.000	1	120.3540	0.000	1	119.3650	1.956	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:3:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C[6a]-3:C[6a]-3:C-3:	C-4:C-3:H-1:H-1:	C(CC[6a]2C[5])(CCHH)(O)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	C(CC[5]HH)(CCO)(H)2	C(CC[6a]2C[5])(CCHH)(O)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	C(CC[5]HH)(CCO)(H)2	118.3900	0.000	1	118.3900	0.000	1	119.2370	1.435	2	119.2370	1.435	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:3:3:3:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C[6a]-3:C[6a]-3:C-3:	C-4:C-3:H-1:H-1:	C(CC[6a]2C[5])(CCHH)(O)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	C(CH3)(CCO)(H)2	C(CC[6a]2C[5])(CCHH)(O)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	C(CH3)(CCO)(H)2	120.0840	0.000	1	120.0840	0.000	1	119.2370	1.435	2	119.2370	1.435	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCH)(H)3	C(CCCH)(CH3)(H)	C(CCHN)(CH3)(CCH)(H)	C(CCH)(H)3	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:Br-1:	C-3:H-1:H-1:H-1:	C(CBrCC)(CH3)(O)	C(CHOO)(CH3)(CCO)(Br)	C(CCO)(H)3	C(CBrCC)(CH3)(O)	C(CHOO)(CH3)(CCO)(Br)	C(CCO)(H)3	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CCCH)(CCHH)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CCCH)(CCHH)(CCO)(H)	C(CCO)(H)3	117.3340	0.000	1	117.3340	0.000	1	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CCHN)(CH3)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CCHN)(CH3)(CCO)(H)	C(CCO)(H)3	117.7930	0.000	1	117.7930	0.000	1	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCO)(H)3	118.1080	1.145	8	118.1080	1.311	8	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]B[5]H)(CH3)(CCO)(H)	C(CCO)(H)3	116.3815	0.238	2	116.3815	0.057	2	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCO)(H)3	116.0030	0.000	1	116.0030	0.000	1	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CH3)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CH3)(CCO)(H)	C(CCO)(H)3	117.9870	0.000	1	117.9870	0.000	1	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]HH)(CCO)(H)	C(CCO)(H)3	119.2699	1.326	7	119.2699	1.758	7	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCO)(H)3	118.5920	0.348	2	118.5920	0.121	2	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CClHH)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CClHH)(CCO)(H)	C(CCO)(H)3	118.2330	0.000	1	118.2330	0.000	1	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HO)(CN[5]HH)(CCO)(H)	C(CCO)(H)3	119.1835	2.050	2	119.1835	4.202	2	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CH3)(CCO)(H)	C(CCO)(H)3	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CH3)(CCO)(H)	C(CCO)(H)3	116.9090	0.396	2	116.9090	0.157	2	118.1870	1.863	28	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C(CCO)(H)3	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C(CCO)(H)3	116.7530	0.000	1	116.7530	0.000	1	117.2425	0.479	2	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]2O)(CH3)(CCO)(H)	C(CCO)(H)3	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]2O)(CH3)(CCO)(H)	C(CCO)(H)3	117.7320	0.000	1	117.7320	0.000	1	117.2425	0.479	2	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C(CC[6]CH)(CF3)(O)	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C(CCO)(F)3	C(CC[6]CH)(CF3)(O)	C(C[6]C[6,6a]N[6]H)(CC[6a]HH)(CCO)(H)	C(CCO)(F)3	118.7660	0.000	1	118.7660	0.000	1	118.7660	0.000	1	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]CH)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C(CCO)(H)3	C(CC[6]CH)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(H)	C(CCO)(H)3	117.4940	0.000	1	117.4940	0.000	1	117.4940	0.000	1	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]2H)(CH3)(O)	C(C[6]C[6]2H)2(CCO)(H)	C(CCO)(H)3	C(CC[6]2H)(CH3)(O)	C(C[6]C[6]2H)2(CCO)(H)	C(CCO)(H)3	117.1170	0.000	1	117.1170	0.000	1	117.1170	0.000	1	118.0197	1.922	35	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	3:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C(CC[5]HH)(CC[6]CH)(O)	C(C[6]C[6]2C)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCO)(H)2	C(CC[5]HH)(CC[6]CH)(O)	C(C[6]C[6]2C)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCO)(H)2	120.3400	0.000	1	120.3400	0.000	1	120.3400	0.000	1	120.3400	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	C(CCCH)(CCHH)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	117.9040	0.000	1	117.9040	0.000	1	117.9040	0.000	1	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CCCH)(CH3)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CCCH)(CH3)(CCO)(H)	C(CCHH)(CCO)(H)2	118.5540	0.000	1	118.5540	0.000	1	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)(CCO)(H)2	118.9255	0.655	2	118.9255	0.430	2	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CCHH)(CH3)(CCO)(H)	C(CCHH)(CCO)(H)2	117.9871	1.176	8	117.9871	1.384	8	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)(CCO)(H)2	117.8300	0.167	2	117.8300	0.028	2	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(CC[5,5,6]CH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[5,6]HH)(CCCH)(CCO)(H)	C(CC[5,5,6]CH)(CCO)(H)2	118.0320	0.000	1	118.0320	0.000	1	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CCHH)(CCO)(H)2	120.0310	0.000	1	120.0310	0.000	1	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(CH3)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]HH)(CC[6]HO)(CCO)(H)	C(CH3)(CCO)(H)2	117.1360	0.000	1	117.1360	0.000	1	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]HN)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	119.0060	0.000	1	119.0060	0.000	1	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CCCH)(CCHH)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	118.4455	0.238	4	118.4455	0.056	4	118.2833	0.869	21	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[5,6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[5,6]CH)(CCHH)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C(CC[6]HH)(CCO)(H)2	C(CC[5,6]CH)(CCHH)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C(CC[6]HH)(CCO)(H)2	122.2080	0.000	1	122.2080	0.000	1	122.2080	0.000	1	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	C(CH3)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2Fe)(CC[5]CH)(CCO)(H)	C(CH3)(CCO)(H)2	118.6690	0.000	1	118.6690	0.000	1	119.7480	0.584	4	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CC3)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CC3)(CCO)(H)2	119.7590	0.000	1	119.7590	0.000	1	119.7480	0.584	4	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CCCH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C(CCCH)(CCO)(H)2	120.1850	0.000	1	120.1850	0.000	1	119.7480	0.584	4	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	120.3790	0.000	1	120.3790	0.000	1	119.7480	0.584	4	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	C(C[6]C[5a,6]N[6]H)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	117.6860	0.000	1	117.6860	0.000	1	118.7545	0.848	6	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(CCO)(H)	C(CCHH)(CCO)(H)2	119.1193	1.036	3	119.1193	1.074	3	118.7545	0.848	6	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C(CCHH)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]N[6]H)(CCCH)(CCO)(H)	C(CCHH)(CCO)(H)2	118.2170	0.000	1	118.2170	0.000	1	118.7545	0.848	6	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C(CH3)(CCO)(H)2	C(CC[6]CH)(CCHH)(O)	C(C[6]C[6]O[6]H)(CH3)(CCO)(H)	C(CH3)(CCO)(H)2	119.2660	0.000	1	119.2660	0.000	1	118.7545	0.848	6	118.6539	1.385	33	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:2:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C(CCCH)(CCHO)(O)	C(CCHH)(CCHO)(CCO)(H)	C(CH3)(CCO)(OC)(H)	C(CCCH)(CCHO)(O)	C(CCHH)(CCHO)(CCO)(H)	C(CH3)(CCO)(OC)(H)	118.8030	0.000	1	118.8030	0.000	1	118.0037	2.007	3	117.4262	2.672	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:2:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C(CCCH)(CCHO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CH3)(CCO)(OC)(H)	C(CCCH)(CCHO)(O)	C(CC[6a]CH)(CH3)(CCO)(H)	C(CH3)(CCO)(OC)(H)	116.3680	0.000	1	116.3680	0.000	1	118.0037	2.007	3	117.4262	2.672	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:2:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C(CCCH)(CCHO)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCHH)(CCO)(OSi)(H)	C(CCCH)(CCHO)(O)	C(CC[6a]HO)(CCHH)(CCO)(H)	C(CCHH)(CCO)(OSi)(H)	118.8400	0.000	1	118.8400	0.000	1	118.0037	2.007	3	117.4262	2.672	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:2:1:	C-4:C-4:O-1:	C[5,5,6]-4:C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C(CC[5,5,6]CH)(CCHO)(O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C(CCHH)(CCO)(OC)(H)	C(CC[5,5,6]CH)(CCHO)(O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C(CCHH)(CCO)(OC)(H)	115.6940	0.000	1	115.6940	0.000	1	115.6940	0.000	1	117.4262	2.672	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:F-1:	C(CCCF)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)(CCO)(COO)(F)	C(CCCF)(CCCH)(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)(CCO)(COO)(F)	118.3830	0.000	1	118.3830	0.000	1	118.3830	0.000	1	118.6830	0.180	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:3:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)(CCO)(CNO)(H)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)(CCO)(CNO)(H)	118.9830	0.000	1	118.9830	0.000	1	118.9830	0.000	1	118.6830	0.180	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	C(CCCH)2(H)	C(CCHO)(CH3)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCHH)(CH3)(CCO)(H)	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCHH)(CH3)(CCO)(H)	119.5105	2.423	2	119.5105	5.872	2	119.2413	1.406	7	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(O)	C(CCHH)(CH3)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	118.8500	0.000	1	118.8500	0.000	1	119.2413	1.406	7	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(O)	C(CCHO)(CH3)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	118.1260	0.000	1	118.1260	0.000	1	119.2413	1.406	7	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CC[3]HO)(CHHO)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	C(CCCH)2(O)	C(CC[3]HO)(CHHO)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	118.8850	0.000	1	118.8850	0.000	1	119.2413	1.406	7	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(CCCH)2(O)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	C(CC[6a]HH)(CC[6a]HO)(CCO)(H)	119.9980	0.000	1	119.9980	0.000	1	119.2413	1.406	7	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)2(O)	C(CC[6a]HH)2(CCO)(H)	C(CC[6a]HH)2(CCO)(H)	C(CCCH)2(O)	C(CC[6a]HH)2(CCO)(H)	C(CC[6a]HH)2(CCO)(H)	119.8090	0.000	1	119.8090	0.000	1	119.2413	1.406	7	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CC[5]CH)(CCCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C(CCHH)(CH3)(CCO)(H)	C(CC[5]CH)(CCCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C(CCHH)(CH3)(CCO)(H)	118.5060	0.000	1	118.5060	0.000	1	118.5060	0.000	1	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CC[6]CH)(CCCH)(O)	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	C(CC[6]CH)(CCCH)(O)	C(C[6]C[6]O[6]H)(CCHH)(CCO)(H)	C(CCHO)(CH3)(CCO)(H)	119.2750	1.259	2	119.2750	1.584	2	119.2750	1.584	2	118.9553	1.581	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)2(CCO)(CNO)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CH3)2(CCO)(CNO)	122.8920	0.000	1	122.8920	0.000	1	122.8920	0.000	1	120.9145	7.821	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:3:3:	C-4:C-4:O-1:	C[5,6]-4:C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C(CC[5,6]CH)(CC3)(O)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C(CCHH)(CH3)(CCH)(CCO)	C(CC[5,6]CH)(CC3)(O)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C(CCHH)(CH3)(CCH)(CCO)	118.9370	0.000	1	118.9370	0.000	1	118.9370	0.000	1	120.9145	7.821	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCHO)(CH3)2(CCO)	C(CCCH)(CC3)(O)	C(CCHO)(CH3)(CCO)(H)	C(CCHO)(CH3)2(CCO)	121.2758	0.929	9	121.2758	0.863	9	120.9023	1.332	14	120.8555	1.036	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CF3)(CCO)(H)	C(CC[6a]HH)(CH3)2(CCO)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CF3)(CCO)(H)	C(CC[6a]HH)(CH3)2(CCO)	120.7730	0.000	1	120.7730	0.000	1	120.9023	1.332	14	120.8555	1.036	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:4:3:	C-4:C-4:O-1:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)(CCO)(H)	C(CH3)3(CCO)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)(CCO)(H)	C(CH3)3(CCO)	120.0943	1.475	4	120.0943	2.177	4	120.9023	1.332	14	120.8555	1.036	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:1:	4:4:4:3:	C-4:C-4:O-1:	C[3]-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CC[3]CH)(CC3)(O)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C(CCHH)2(CH3)(CCO)	C(CC[3]CH)(CC3)(O)	C(C[3]C[3]2H)(CC3)(CCO)(H)	C(CCHH)2(CH3)(CCO)	120.6917	0.225	4	120.6917	0.051	4	120.6917	0.051	4	120.8555	1.036	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:2:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CH3)(CCO)(OH)	C(CCO)(H)3	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CH3)(CCO)(OH)	C(CCO)(H)3	118.1750	0.000	1	118.1750	0.000	1	118.1750	0.000	1	118.7930	1.138	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:2:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[5]CO)(CH3)(O)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C(CCO)(H)3	C(CC[5]CO)(CH3)(O)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C(CCO)(H)3	118.1790	0.000	1	118.1790	0.000	1	118.1790	0.000	1	118.7930	1.138	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:2:	3:1:1:1:	C-4:C-4:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[6]CO)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	C(CCO)(H)3	C(CC[6]CO)(CH3)(O)	C(C[6]C[6]N[6]H)(CH3)(CCO)(OH)	C(CCO)(H)3	120.0250	0.000	1	120.0250	0.000	1	120.0250	0.000	1	118.7930	1.138	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:2:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C(CCCO)(CCHH)(O)	C(CC[5]HO)(CH3)(CCO)(OH)	C(CCHH)(CCO)(H)2	C(CCCO)(CCHH)(O)	C(CC[5]HO)(CH3)(CCO)(OH)	C(CCHH)(CCO)(H)2	119.3077	0.286	4	119.3077	0.082	4	119.3077	0.082	4	119.3077	0.082	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:2:	4:4:3:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-3:O-2:	C-4:C-4:C-3:H-1:	C(CC[5]CO)(CCCH)(O)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C(CC[5]CH)(CCHH)(CCO)(H)	C(CC[5]CO)(CCCH)(O)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C(CC[5]CH)(CCHH)(CCO)(H)	120.2495	1.422	2	120.2495	2.022	2	120.2495	2.022	2	120.2495	2.022	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CCHH)(CH3)(CCO)(COO)	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CCHH)(CH3)(CCO)(COO)	C(CCO)(H)3	117.2620	0.000	1	117.2620	0.000	1	117.8247	0.241	10	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CCHH)2(CCO)2	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CCHH)2(CCO)2	C(CCO)(H)3	117.5440	0.338	3	117.5440	0.114	3	117.8247	0.241	10	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CCO)(H)3	118.4800	0.000	1	118.4800	0.000	1	117.8247	0.241	10	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CCO)(H)3	117.4800	0.000	1	117.4800	0.000	1	117.8247	0.241	10	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CC[6a]HH)2(CCO)2	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CC[6a]HH)2(CCO)2	C(CCO)(H)3	118.2817	0.264	3	118.2817	0.070	3	117.8247	0.241	10	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CH3)2(CCO)2	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CH3)2(CCO)2	C(CCO)(H)3	117.5480	0.000	1	117.5480	0.000	1	117.8247	0.241	10	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)(O)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CCO)(H)3	C(CCCN)(CH3)(O)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CCO)(H)3	119.9550	0.000	1	119.9550	0.000	1	119.8025	0.047	2	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)(O)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CCO)(H)3	C(CCCN)(CH3)(O)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CCO)(H)3	119.6500	0.000	1	119.6500	0.000	1	119.8025	0.047	2	118.1543	0.794	12	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C(CCHH)(CC3)(O)	C(CH3)2(CCH)(CCO)	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CH3)2(CCH)(CCO)	C(CCHH)(CCO)(H)2	117.9050	0.000	1	117.9050	0.000	1	118.9225	1.528	8	118.9225	1.528	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:H-1:	C(CCHH)(CC3)(O)	C(CH3)2(CCH)(CCO)	C(CCHO)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CH3)2(CCH)(CCO)	C(CCHO)(CCO)(H)2	119.0679	1.259	7	119.0679	1.586	7	118.9225	1.528	8	118.9225	1.528	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	4:3:3:3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:C-3:C-3:	C(CC3)2(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(CC3)2(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	120.0030	0.000	1	120.0030	0.000	1	120.0030	0.000	1	120.0030	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	4:4:3:3:	C-4:C-4:O-1:	C-4:C-4:C-3:C-3:	C-4:C-4:C-3:C-3:	C(CC3)2(O)	C(CC[6a]HH)2(CCO)(COO)	C(CC[6a]HH)2(CCO)(COO)	C(CC3)2(O)	C(CC[6a]HH)2(CCO)(COO)	C(CC[6a]HH)2(CCO)(COO)	120.0205	0.023	2	120.0205	0.001	2	120.0205	0.001	2	120.0205	0.001	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:3:3:	4:4:4:3:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-4:C-3:	C(CCCN)(CC3)(H)	C(CH3)2(CCH)(NCH)	C(CH3)3(CCH)	C(CCCN)(CC3)(H)	C(CH3)2(CCH)(NCH)	C(CH3)3(CCH)	123.9780	0.035	2	123.9780	0.001	2	123.9780	0.001	2	123.9780	0.001	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CCHH)2(CH3)(CCO)	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CCHH)2(CH3)(CCO)	C(CCO)(H)3	118.6650	0.000	1	118.6650	0.000	1	118.7040	0.079	3	118.8133	0.101	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CCHW)(CH3)2(CCO)	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CCHW)(CH3)2(CCO)	C(CCO)(H)3	119.0030	0.000	1	119.0030	0.000	1	118.7040	0.079	3	118.8133	0.101	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	3:1:1:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(O)	C(CH3)3(CCO)	C(CCO)(H)3	C(CC3)(CH3)(O)	C(CH3)3(CCO)	C(CCO)(H)3	118.4440	0.000	1	118.4440	0.000	1	118.7040	0.079	3	118.8133	0.101	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	3:1:1:1:	C-4:C-4:O-1:	C[5]-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC[5]CC)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C(CCO)(H)3	C(CC[5]CC)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C(CCO)(H)3	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	118.8133	0.101	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	3:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C(CCHH)(CC3)(O)	C(CHHO)(CC3)(CH3)(CCO)	C(CCH)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CHHO)(CC3)(CH3)(CCO)	C(CCH)(CCO)(H)2	119.9105	0.957	2	119.9105	0.915	2	119.9105	0.915	2	119.9105	0.915	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	3:3:3:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:C-3:H-1:	C(CCCH)(CC3)(O)	C(CH3)3(CCO)	C(CCO)3(H)	C(CCCH)(CC3)(O)	C(CH3)3(CCO)	C(CCO)3(H)	118.4920	1.031	4	118.4920	1.063	4	118.4920	1.063	4	118.4920	1.063	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	3:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-3:C-4:C-3:H-1:	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC[5]H)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CC[5]H)(CH3)(CCO)(H)	122.1745	0.125	2	122.1745	0.016	2	122.1745	0.016	2	122.1745	0.016	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(CCHH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CH3)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CCHO)(CH3)2(CCO)	C(CH3)(CCO)(H)2	119.7490	0.000	2	119.7490	0.000	2	119.3593	0.456	3	119.3593	0.456	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	4:3:1:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C(CCHH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CCHH)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(CCHH)(CCO)(H)2	118.5800	0.000	1	118.5800	0.000	1	119.3593	0.456	3	119.3593	0.456	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:1:	4:4:4:3:	4:4:3:1:	C-4:C-4:O-1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)2(CCO)	C(CHHO)(CH3)(CCO)(H)	C(CCCH)(CC3)(O)	C(CC[6a]HO)(CH3)2(CCO)	C(CHHO)(CH3)(CCO)(H)	119.7510	0.000	1	119.7510	0.000	1	119.7510	0.000	1	119.7510	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	2:3:1:1:	2:3:1:1:	C-4:C-4:O-2:	O-2:C-3:H-1:H-1:	O-2:C-3:H-1:H-1:	C(CHHO)2(OH)	C(OC[6a])(CCO)(H)2	C(OC[6a])(CCO)(H)2	C(CHHO)2(OH)	C(OC[6a])(CCO)(H)2	C(OC[6a])(CCO)(H)2	113.3920	0.000	1	113.3920	0.000	1	113.3920	0.000	1	113.3920	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	2:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(NO)	C(ON[5])(CCN)(H)2	C(CCN)(H)3	C(CHHO)(CH3)(NO)	C(ON[5])(CCN)(H)2	C(CCN)(H)3	119.9248	0.381	4	119.9248	0.145	4	119.9248	0.145	4	119.9248	0.145	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(H)3	117.1646	1.107	16	117.1646	1.225	16	117.1217	1.137	18	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CN)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CN)	C(CCC)(H)3	C(CCC)(H)3	116.1920	0.000	1	116.1920	0.000	1	117.1217	1.137	18	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(COs)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(COs)	C(CCC)(H)3	C(CCC)(H)3	117.3650	0.000	1	117.3650	0.000	1	117.1217	1.137	18	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NC)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NC)	C(CCN)(H)3	C(CCN)(H)3	124.2340	1.780	2	124.2340	3.170	2	117.8780	1.802	92	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NN)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NN)	C(CCN)(H)3	C(CCN)(H)3	117.5496	0.754	74	117.5496	0.568	74	117.8780	1.802	92	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NO)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NO)	C(CCN)(H)3	C(CCN)(H)3	118.6785	1.217	15	118.6785	1.482	15	117.8780	1.802	92	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NPd)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NPd)	C(CCN)(H)3	C(CCN)(H)3	117.4630	0.000	1	117.4630	0.000	1	117.8780	1.802	92	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OAl)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OAl)	C(CCO)(H)3	C(CCO)(H)3	127.8890	0.000	1	127.8890	0.000	1	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OCu)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OCu)	C(CCO)(H)3	C(CCO)(H)3	119.4135	2.447	2	119.4135	5.989	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OGa)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OGa)	C(CCO)(H)3	C(CCO)(H)3	119.3410	0.000	2	119.3410	0.000	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OGd)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OGd)	C(CCO)(H)3	C(CCO)(H)3	119.5330	1.662	2	119.5330	2.761	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OH)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OH)	C(CCO)(H)3	C(CCO)(H)3	114.5265	2.733	2	114.5265	7.469	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OIr)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OIr)	C(CCO)(H)3	C(CCO)(H)3	117.3700	0.618	2	117.3700	0.382	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OLi)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OLi)	C(CCO)(H)3	C(CCO)(H)3	117.2110	0.314	2	117.2110	0.099	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(ONi)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(ONi)	C(CCO)(H)3	C(CCO)(H)3	118.3655	0.233	2	118.3655	0.054	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OOs)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OOs)	C(CCO)(H)3	C(CCO)(H)3	117.5260	2.046	4	117.5260	4.187	4	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OPd)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OPd)	C(CCO)(H)3	C(CCO)(H)3	118.8770	1.246	2	118.8770	1.552	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(ORh)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(ORh)	C(CCO)(H)3	C(CCO)(H)3	117.3400	0.926	4	117.3400	0.857	4	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(ORu)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(ORu)	C(CCO)(H)3	C(CCO)(H)3	117.5260	1.632	2	117.5260	2.663	2	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OSn)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OSn)	C(CCO)(H)3	C(CCO)(H)3	114.5300	0.000	1	114.5300	0.000	1	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(OYb)	C(CCO)(H)3	C(CCO)(H)3	C(CH3)2(OYb)	C(CCO)(H)3	C(CCO)(H)3	118.6667	1.891	3	118.6667	3.576	3	118.1358	6.574	31	117.8381	2.805	141	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:2:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(NO)	C(CCN)(ON)(H)2	C(CCN)(H)3	C(CHHO)(CH3)(NO)	C(CCN)(ON)(H)2	C(CCN)(H)3	117.4505	2.442	2	117.4505	5.962	2	117.4505	5.962	2	117.4505	5.962	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-2:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(CC)	C(CCC)(NSS)(H)2	C(CCC)(H)3	C(CHHN)(CH3)(CC)	C(CCC)(NSS)(H)2	C(CCC)(H)3	118.6320	0.000	1	118.6320	0.000	1	118.6320	0.000	1	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CCHH)(CF3)(NN)	C(CCH)(CCN)(H)2	C(CCN)(F)3	C(CCHH)(CF3)(NN)	C(CCH)(CCN)(H)2	C(CCN)(F)3	116.4480	0.000	1	116.4480	0.000	1	116.9565	0.517	2	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CCHH)(CF3)(NN)	C(CC[6a]O)(CCN)(H)2	C(CCN)(F)3	C(CCHH)(CF3)(NN)	C(CC[6a]O)(CCN)(H)2	C(CCN)(F)3	117.4650	0.000	1	117.4650	0.000	1	116.9565	0.517	2	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CCN)(CNO)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CCN)(CNO)(H)2	C(CCN)(H)3	115.8550	0.000	1	115.8550	0.000	1	118.2134	1.816	12	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	C(CCN)(H)3	118.4682	1.360	6	118.4682	1.850	6	118.2134	1.816	12	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	C(CCN)(H)3	117.9207	0.379	4	117.9207	0.144	4	118.2134	1.816	12	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NO)	C(CCN)2(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NO)	C(CCN)2(H)2	C(CCN)(H)3	120.2140	0.000	1	120.2140	0.000	1	118.2134	1.816	12	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(NN)	C(CCN)(NCC)(H)2	C(CCN)(H)3	C(CHHN)(CH3)(NN)	C(CCN)(NCC)(H)2	C(CCN)(H)3	115.5077	0.441	3	115.5077	0.195	3	116.5780	4.712	4	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(NO)	C(CCN)(NCC)(H)2	C(CCN)(H)3	C(CHHN)(CH3)(NO)	C(CCN)(NCC)(H)2	C(CCN)(H)3	119.7890	0.000	1	119.7890	0.000	1	116.5780	4.712	4	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(H)3	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(H)3	119.0083	1.359	3	119.0083	1.848	3	118.7425	1.040	6	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(H)3	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	C(CCN)(H)3	118.4767	0.735	3	118.4767	0.541	3	118.7425	1.040	6	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5a]HH)(CH3)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	C(CCN)(H)3	C(CN[5a]HH)(CH3)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	C(CCN)(H)3	115.6080	0.355	2	115.6080	0.126	2	115.6080	0.126	2	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CCHH)(CF3)(OCo)	C(CCO)2(H)2	C(CCO)(F)3	C(CCHH)(CF3)(OCo)	C(CCO)2(H)2	C(CCO)(F)3	117.4585	0.616	8	117.4585	0.380	8	117.4585	0.380	8	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(OAl)	C(CCN)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(OAl)	C(CCN)(CCO)(H)2	C(CCO)(H)3	120.8310	0.000	1	120.8310	0.000	1	120.8310	0.000	1	117.8219	2.223	36	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:H-1:	C(CC[6a]HH)2(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)2	C(CC[6a]HH)2(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(C[6a]C[6a]2)(CCN)(H)2	117.1810	0.000	1	117.1810	0.000	1	117.1810	0.000	1	118.9856	5.156	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	N[6]-3:C-3:H-1:H-1:	C(CN[5a]HH)(CN[6]HH)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	C(N[6]C[6]2)(CCN)(H)2	C(CN[5a]HH)(CN[6]HH)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	C(N[6]C[6]2)(CCN)(H)2	119.0583	2.724	3	119.0583	7.418	3	119.0583	7.418	3	118.9856	5.156	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:C-4:N-2:	S-3:C-3:H-1:H-1:	S-3:C-3:H-1:H-1:	C(CHHS)2(NN)	C(SPt2)(CCN)(H)2	C(SPt2)(CCN)(H)2	C(CHHS)2(NN)	C(SPt2)(CCN)(H)2	C(SPt2)(CCN)(H)2	120.5720	0.000	1	120.5720	0.000	1	120.5720	0.000	1	118.9856	5.156	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]HH)(CCHH)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CH3)(CCN)(H)2	C(CC[6a]HH)(CCHH)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C(CH3)(CCN)(H)2	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:1:1:	4:4:4:3:	C-4:C-4:N-2:	N[5]-3:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CN[5]HH)(CC3)(NC)	C(N[5]C[5]2)(CCN)(H)2	C(CH3)3(CCN)	C(CN[5]HH)(CC3)(NC)	C(N[5]C[5]2)(CCN)(H)2	C(CH3)3(CCN)	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:2:1:	2:3:1:1:	C-4:C-4:C-2:	C[6a]-3:C-3:O-2:H-1:	O-2:C-3:H-1:H-1:	C(CC[6a]HO)(CHHO)(CC)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(OC[6a])(CCC)(H)2	C(CC[6a]HO)(CHHO)(CC)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(OC[6a])(CCC)(H)2	117.0820	0.000	1	117.0820	0.000	1	117.0820	0.000	1	117.0820	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:2:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:O-2:H-1:	C-3:F-1:F-1:F-1:	C(CC[6a]HO)(CF3)(NN)	C(C[6a]C[6a]2)(CCN)(OH)(H)	C(CCN)(F)3	C(CC[6a]HO)(CF3)(NN)	C(C[6a]C[6a]2)(CCN)(OH)(H)	C(CCN)(F)3	123.4340	0.000	1	123.4340	0.000	1	123.4340	0.000	1	121.0350	11.510	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:2:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:S-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HS)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(SC)(H)	C(CCN)(H)3	C(CC[6a]HS)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(SC)(H)	C(CCN)(H)3	118.6360	0.000	1	118.6360	0.000	1	118.6360	0.000	1	121.0350	11.510	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:3:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(NC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CCN)(H)3	C(CC[6a]CH)(CH3)(NC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CCN)(H)3	117.3080	0.000	1	117.3080	0.000	1	117.6275	0.204	2	116.4333	3.849	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:3:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CCN)(H)3	C(CC[6a]CH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CCN)(H)3	117.9470	0.000	1	117.9470	0.000	1	117.6275	0.204	2	116.4333	3.849	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:3:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]2H)(CH3)(NN)	C(C[6a]C[6a]2)2(CCN)(H)	C(CCN)(H)3	C(CC[6a]2H)(CH3)(NN)	C(C[6a]C[6a]2)2(CCN)(H)	C(CCN)(H)3	116.9180	0.000	1	116.9180	0.000	1	115.2390	5.638	2	116.4333	3.849	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:3:1:	3:1:1:1:	C-4:C-4:N-2:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]2H)(CH3)(NPd)	C(C[6a]C[6a]2)2(CCN)(H)	C(CCN)(H)3	C(CC[6a]2H)(CH3)(NPd)	C(C[6a]C[6a]2)2(CCN)(H)	C(CCN)(H)3	113.5600	0.000	1	113.5600	0.000	1	115.2390	5.638	2	116.4333	3.849	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:3:1:	4:4:3:1:	C-4:C-4:N-2:	C[6a]-3:N-3:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CC[6a]HN)(CCCH)(NN)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C(CH3)2(CCN)(H)	C(CC[6a]HN)(CCCH)(NN)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C(CH3)2(CCN)(H)	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:3:3:2:	4:3:1:1:	C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-3:C-2:	C-4:C-3:H-1:H-1:	C(CC[6a]2C)(CCHH)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CH3)(CCC)(H)2	C(CC[6a]2C)(CCHH)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CH3)(CCC)(H)2	117.3780	0.000	1	117.3780	0.000	1	117.3780	0.000	1	117.3780	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:4:3:1:	3:2:1:1:	C-4:C-4:N-2:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(CC[6a]CH)(CHHO)(NO)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(CCN)(OC)(H)2	C(CC[6a]CH)(CHHO)(NO)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(CCN)(OC)(H)2	116.6510	0.089	2	116.6510	0.008	2	116.6510	0.008	2	116.6510	0.008	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:4:3:1:	4:4:4:3:	C-4:C-4:N-2:	C[6]-3:P-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CC[6]HP)(CC3)(NRe)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CH3)3(CCN)	C(CC[6]HP)(CC3)(NRe)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(CH3)3(CCN)	117.4950	0.000	1	117.4950	0.000	1	117.4950	0.000	1	117.4950	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:4:4:3:	3:1:1:1:	C-4:C-4:O-2:	O-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(OCo)	C(OCo2)(CH3)2(CCO)	C(CCO)(H)3	C(CCCO)(CH3)(OCo)	C(OCo2)(CH3)2(CCO)	C(CCO)(H)3	121.7287	0.216	3	121.7287	0.047	3	121.7287	0.047	3	121.7287	0.047	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:4:4:3:	4:4:3:2:	C-4:C-4:O-2:	O-3:C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C(CCCO)2(OLi)	C(OLiC)(CH3)2(CCO)	C(CH3)2(CCO)(OC)	C(CCCO)2(OLi)	C(OLiC)(CH3)2(CCO)	C(CH3)2(CCO)(OC)	123.9750	0.055	2	123.9750	0.003	2	123.9750	0.003	2	123.9750	0.003	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	3:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C[6a]-3:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC[6a]CC)(CC3)(NO)	C(C[6a]C[6a]2)(CH3)2(CCN)	C(CH3)3(CCN)	C(CC[6a]CC)(CC3)(NO)	C(C[6a]C[6a]2)(CH3)2(CCN)	C(CH3)3(CCN)	123.6200	0.327	2	123.6200	0.107	2	123.6200	0.107	2	123.6200	0.107	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-2:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHS)(CH3)(CC)	C(SC[6a]OO)(CCC)(H)2	C(CCC)(H)3	C(CHHS)(CH3)(CC)	C(SC[6a]OO)(CCC)(H)2	C(CCC)(H)3	119.8710	0.000	1	119.8710	0.000	1	119.8710	0.000	1	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CCHH)(CF3)(NC)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(F)3	C(CCHH)(CF3)(NC)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(F)3	114.8690	0.000	2	114.8690	0.000	2	114.8690	0.000	2	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NC)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NC)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	114.9694	1.105	5	114.9694	1.222	5	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CCCH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CCCH)(CCN)(H)2	C(CCN)(H)3	117.6800	0.000	1	117.6800	0.000	1	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CCCN)(CCN)(H)2	C(CCN)(H)3	116.7490	0.328	2	116.7490	0.108	2	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CCCO)(CCN)(H)2	C(CCN)(H)3	117.3280	0.215	2	117.3280	0.046	2	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CCHH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CCHH)(CCN)(H)2	C(CCN)(H)3	116.2805	0.838	4	116.2805	0.702	4	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CC[6]HH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CC[6]HH)(CCN)(H)2	C(CCN)(H)3	118.8000	0.000	1	118.8000	0.000	1	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CC[6a]CH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CC[6a]CH)(CCN)(H)2	C(CCN)(H)3	117.7250	0.000	1	117.7250	0.000	1	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(H)3	117.8278	0.754	5	117.8278	0.568	5	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NN)	C(CH3)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NN)	C(CH3)(CCN)(H)2	C(CCN)(H)3	117.0481	0.650	7	117.0481	0.422	7	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NO)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NO)	C(CC[6a]HH)(CCN)(H)2	C(CCN)(H)3	117.2670	0.000	1	117.2670	0.000	1	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NO)	C(CH3)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NO)	C(CH3)(CCN)(H)2	C(CCN)(H)3	119.9300	0.000	1	119.9300	0.000	1	116.9334	1.765	30	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(NN)	C(C[5]C[5]O[5]H)(CCN)(H)2	C(CCN)(H)3	C(CC[5]HH)(CH3)(NN)	C(C[5]C[5]O[5]H)(CCN)(H)2	C(CCN)(H)3	119.6750	0.000	1	119.6750	0.000	1	119.6750	0.000	1	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-2:	P[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CP[6]HH)(CH3)(NN)	C(P[6]O[6]2O)(CCN)(H)2	C(CCN)(H)3	C(CP[6]HH)(CH3)(NN)	C(P[6]O[6]2O)(CCN)(H)2	C(CCN)(H)3	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(OMn)	C(CC[6]HO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(OMn)	C(CC[6]HO)(CCO)(H)2	C(CCO)(H)3	116.8710	0.021	2	116.8710	0.000	2	119.2687	2.545	16	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(OPd)	C(CPdCH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(OPd)	C(CPdCH)(CCO)(H)2	C(CCO)(H)3	120.3610	0.672	3	120.3610	0.452	3	119.2687	2.545	16	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(OPd)	C(CPdHH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(OPd)	C(CPdHH)(CCO)(H)2	C(CCO)(H)3	119.9984	0.998	7	119.9984	0.995	7	119.2687	2.545	16	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(ORe)	C(CC[6]HO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(ORe)	C(CC[6]HO)(CCO)(H)2	C(CCO)(H)3	117.4225	0.203	2	117.4225	0.041	2	119.2687	2.545	16	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(ORh)	C(CCCO)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(ORh)	C(CCCO)(CCO)(H)2	C(CCO)(H)3	117.6430	0.000	1	117.6430	0.000	1	119.2687	2.545	16	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(ORu)	C(CRuCH)(CCO)(H)2	C(CCO)(H)3	C(CCHH)(CH3)(ORu)	C(CRuCH)(CCO)(H)2	C(CCO)(H)3	120.9970	0.000	1	120.9970	0.000	1	119.2687	2.545	16	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(OCo)	C(NCoHH)(CCO)(H)2	C(CCO)(H)3	C(CHHN)(CH3)(OCo)	C(NCoHH)(CCO)(H)2	C(CCO)(H)3	120.3560	0.000	1	120.3560	0.000	1	114.2973	29.581	3	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:1:1:	C-4:C-4:O-2:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(OSn)	C(NSnCC)(CCO)(H)2	C(CCO)(H)3	C(CHHN)(CH3)(OSn)	C(NSnCC)(CCO)(H)2	C(CCO)(H)3	111.2680	2.025	2	111.2680	4.101	2	114.2973	29.581	3	117.5129	4.967	54	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(CC)	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(H)2	C(CCHH)2(CC)	C(CCHH)(CCC)(H)2	C(CH3)(CCC)(H)2	116.6440	0.000	1	116.6440	0.000	1	115.2515	3.878	2	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(CC)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)2	C(CCHH)2(CC)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)2	113.8590	0.000	1	113.8590	0.000	1	115.2515	3.878	2	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(NN)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)2(NN)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	120.0057	2.317	9	120.0057	5.370	9	119.3842	5.966	12	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(NN)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(H)2	C(CCHH)2(NN)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(H)2	116.4075	1.158	2	116.4075	1.340	2	119.3842	5.966	12	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)2(NO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	119.7450	0.000	1	119.7450	0.000	1	119.3842	5.966	12	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(NN)	C(C[5]N[5,5]C[5]H)(CCN)(H)2	C(CH3)(CCN)(H)2	C(CC[5]HH)(CCHH)(NN)	C(C[5]N[5,5]C[5]H)(CCN)(H)2	C(CH3)(CCN)(H)2	116.8960	0.000	1	116.8960	0.000	1	116.8960	0.000	1	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(OH)	C(CC[5]HH)(CCO)(H)2	C(CC[5]HH)(CCO)(H)2	C(CCHH)2(OH)	C(CC[5]HH)(CCO)(H)2	C(CC[5]HH)(CCO)(H)2	119.0620	0.000	1	119.0620	0.000	1	118.4663	1.395	3	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(OIr)	C(CIrHH)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(OIr)	C(CIrHH)(CCO)(H)2	C(CH3)(CCO)(H)2	119.2310	0.000	1	119.2310	0.000	1	118.4663	1.395	3	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:3:1:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(ORh)	C(CH3)(CCO)(H)2	C(CH3)(CCO)(H)2	C(CCHH)2(ORh)	C(CH3)(CCO)(H)2	C(CH3)(CCO)(H)2	117.1060	0.000	1	117.1060	0.000	1	118.4663	1.395	3	118.6338	6.179	18	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:1:1:	4:4:3:1:	C-4:C-4:N-2:	C[6]-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CC[6]HH)(CCCH)(NN)	C(C[6]C[6]2O)(CCN)(H)2	C(CH3)2(CCN)(H)	C(CC[6]HH)(CCCH)(NN)	C(C[6]C[6]2O)(CCN)(H)2	C(CH3)2(CCN)(H)	118.0170	0.000	1	118.0170	0.000	1	118.0170	0.000	1	118.0170	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-2:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CC)	C(CHHO)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CC)	C(CHHO)(CCC)(OH)(H)	C(CCC)(H)3	115.4660	0.000	1	115.4660	0.000	1	115.4660	0.000	1	118.7690	4.139	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:2:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(NN)	C(CCHH)(CCN)(OC)(H)	C(CCN)(H)3	C(CCHO)(CH3)(NN)	C(CCHH)(CCN)(OC)(H)	C(CCN)(H)3	119.1340	0.000	1	119.1340	0.000	1	119.9300	0.785	3	118.7690	4.139	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:2:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(NO)	C(CC[6a]HH)(CCN)(OC)(H)	C(CCN)(H)3	C(CCHO)(CH3)(NO)	C(CC[6a]HH)(CCN)(OC)(H)	C(CCN)(H)3	120.3280	0.788	2	120.3280	0.620	2	119.9300	0.785	3	118.7690	4.139	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:2:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:S-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHS)(CH3)(NN)	C(CH3)(CCN)(SH)(H)	C(CCN)(H)3	C(CCHS)(CH3)(NN)	C(CH3)(CCN)(SH)(H)	C(CCN)(H)3	118.5890	0.000	1	118.5890	0.000	1	118.5890	0.000	1	118.7690	4.139	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:2:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:C-3:S-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCN)(H)2	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCN)(H)2	116.2040	0.000	1	116.2040	0.000	1	116.2040	0.000	1	116.2040	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:3:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(NC)	C(CCHH)(CCN)2(H)	C(CCN)(H)3	C(CCCH)(CH3)(NC)	C(CCHH)(CCN)2(H)	C(CCN)(H)3	121.0365	0.619	2	121.0365	0.383	2	121.0365	0.383	2	121.0365	0.383	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:3:3:1:	4:3:3:1:	C-4:C-4:N-2:	C-4:C-3:N-3:H-1:	C-4:C-3:C-3:H-1:	C(CCCH)(CCHN)(NC)	C(CCCH)(CCN)(NCC)(H)	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CCHN)(NC)	C(CCCH)(CCN)(NCC)(H)	C(CC3)(CCH)(CCN)(H)	119.0750	0.000	1	119.0750	0.000	1	119.0750	0.000	1	119.0750	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(NN)	C(CH3)2(CCN)(H)	C(CCN)(H)3	C(CCCH)(CH3)(NN)	C(CH3)2(CCN)(H)	C(CCN)(H)3	118.0750	0.000	1	118.0750	0.000	1	117.4795	0.709	2	117.4795	0.709	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:1:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(NO)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(CCN)(H)3	C(CCCH)(CH3)(NO)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	C(CCN)(H)3	116.8840	0.000	1	116.8840	0.000	1	117.4795	0.709	2	117.4795	0.709	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:1:	3:3:1:1:	C-4:C-4:C-2:	C-4:C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C(CCCH)(CCHH)(CRu)	C(CCHH)(CC3)(CCC)(H)	C(CCC)(CCH)(H)2	C(CCCH)(CCHH)(CRu)	C(CCHH)(CC3)(CCC)(H)	C(CCC)(CCH)(H)2	123.4550	0.000	1	123.4550	0.000	1	123.4550	0.000	1	123.4550	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:1:	4:3:1:1:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(NO)	C(CCHH)(CHHN)(CCN)(H)	C(CCHH)(CCN)(H)2	C(CCCH)(CCHH)(NO)	C(CCHH)(CHHN)(CCN)(H)	C(CCHH)(CCN)(H)2	120.5840	0.000	1	120.5840	0.000	1	120.5840	0.000	1	121.0935	0.519	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:1:	4:3:1:1:	C-4:C-4:N-2:	S-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHS)(NO)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCN)(H)2	C(CCHH)(CCHS)(NO)	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCN)(H)2	121.6030	0.000	1	121.6030	0.000	1	121.6030	0.000	1	121.0935	0.519	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:1:	4:4:3:1:	C-4:C-4:N-2:	N-4:C-4:C-3:H-1:	N-4:C-4:C-3:H-1:	C(CCHN)2(NO)	C(NCuCH)(CH3)(CCN)(H)	C(NCuCH)(CH3)(CCN)(H)	C(CCHN)2(NO)	C(NCuCH)(CH3)(CCN)(H)	C(NCuCH)(CH3)(CCN)(H)	120.1480	0.553	2	120.1480	0.306	2	120.1480	0.306	2	120.1480	0.306	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:2:	4:4:4:3:	C-4:C-4:C-2:	C-4:C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C(CCCO)(CC3)(CW)	C(CH3)2(CCC)(OGe)	C(CH3)3(CCC)	C(CCCO)(CC3)(CW)	C(CH3)2(CCC)(OGe)	C(CH3)3(CCC)	125.3050	0.000	1	125.3050	0.000	1	125.3050	0.000	1	125.3050	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:3:3:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)(NO)	C(CH3)2(CCN)(NHO)	C(CCN)(H)3	C(CCCN)(CH3)(NO)	C(CH3)2(CCN)(NHO)	C(CCN)(H)3	119.8970	0.000	1	119.8970	0.000	1	119.8970	0.000	1	119.8970	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	3:1:1:1:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(NN)	C(CH3)3(CCN)	C(CCN)(H)3	C(CC3)(CH3)(NN)	C(CH3)3(CCN)	C(CCN)(H)3	118.9550	0.091	2	118.9550	0.008	2	118.9550	0.008	2	118.9550	0.008	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:3:1:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C(CCCH)(CC3)(NC)	C(CCCO)(CH3)2(CCN)	C(CH3)2(CCN)(H)	C(CCCH)(CC3)(NC)	C(CCCO)(CH3)2(CCN)	C(CH3)2(CCN)(H)	115.8970	0.000	1	115.8970	0.000	1	115.8970	0.000	1	115.8970	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:C-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CCHH)(CH3)2(CCC)	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CCHH)(CH3)2(CCC)	123.8883	1.051	3	123.8883	1.104	3	124.2357	0.680	7	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:C-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(CC)	C(CH3)3(CCC)	C(CH3)3(CCC)	C(CC3)2(CC)	C(CH3)3(CCC)	C(CH3)3(CCC)	124.4963	0.642	4	124.4963	0.412	4	124.2357	0.680	7	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NC)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NC)	C(CH3)3(CCN)	C(CH3)3(CCN)	121.4650	0.000	1	121.4650	0.000	1	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NCo)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NCo)	C(CH3)3(CCN)	C(CH3)3(CCN)	122.5538	2.062	8	122.5538	4.254	8	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NFe)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NFe)	C(CH3)3(CCN)	C(CH3)3(CCN)	122.7360	0.133	2	122.7360	0.018	2	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NH)	C(CC[5]CC)(CH3)2(CCN)	C(CH3)3(CCN)	C(CC3)2(NH)	C(CC[5]CC)(CH3)2(CCN)	C(CH3)3(CCN)	127.7250	0.000	1	127.7250	0.000	1	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NMn)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NMn)	C(CH3)3(CCN)	C(CH3)3(CCN)	122.3290	0.000	1	122.3290	0.000	1	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NN)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NN)	C(CH3)3(CCN)	C(CH3)3(CCN)	123.8617	0.082	3	123.8617	0.007	3	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NNb)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NNb)	C(CH3)3(CCN)	C(CH3)3(CCN)	123.9400	0.255	5	123.9400	0.065	5	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NTa)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NTa)	C(CH3)3(CCN)	C(CH3)3(CCN)	123.8125	0.078	2	123.8125	0.006	2	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NTi)	C(CC[5]CC)(CH3)2(CCN)	C(CH3)3(CCN)	C(CC3)2(NTi)	C(CC[5]CC)(CH3)2(CCN)	C(CH3)3(CCN)	126.5350	0.000	1	126.5350	0.000	1	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:2:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NV)	C(CH3)3(CCN)	C(CH3)3(CCN)	C(CC3)2(NV)	C(CH3)3(CCN)	C(CH3)3(CCN)	124.5811	0.522	10	124.5811	0.272	10	123.7846	2.543	34	123.8616	2.229	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	2:3:1:1:	2:3:1:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	O-2:C-3:H-1:H-1:	C(CHHO)2(CHH)	C(OC[6a])(CCC)(H)2	C(OC[6a])(CCC)(H)2	C(CHHO)2(CHH)	C(OC[6a])(CCC)(H)2	C(OC[6a])(CCC)(H)2	114.5250	0.000	1	114.5250	0.000	1	114.5250	0.000	1	114.5250	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	2:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(CCH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)3	C(CHHO)(CH3)(CCH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)3	114.4200	0.000	1	114.4200	0.000	1	115.2843	1.415	4	116.2439	1.665	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	2:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)3	C(CHHO)(CH3)(CHH)	C(OC[6a])(CCC)(H)2	C(CCC)(H)3	115.5723	1.275	3	115.5723	1.625	3	115.2843	1.415	4	116.2439	1.665	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	2:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	S-2:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHS)(CH3)(CHH)	C(SC[6])(CCC)(H)2	C(CCC)(H)3	C(CHHS)(CH3)(CHH)	C(SC[6])(CCC)(H)2	C(CCC)(H)3	117.2035	0.116	4	117.2035	0.013	4	117.2035	0.013	4	116.2439	1.665	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	2:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CHHO)2(CCH)	C(OC[6a])(CCC)(H)2	C(CCC)(OH)(H)2	C(CHHO)2(CCH)	C(OC[6a])(CCC)(H)2	C(CCC)(OH)(H)2	113.1905	0.250	2	113.1905	0.062	2	113.1905	0.062	2	113.1905	0.062	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	2:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)(CHHO)(CCH)	C(OC[6a])(CCC)(H)2	C(CCHH)(CCC)(H)2	117.2660	0.000	1	117.2660	0.000	1	117.2660	0.000	1	117.2660	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	2:4:4:3:	3:1:1:1:	C-4:C-4:C-3:	O-2:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(CHH)	C(OC[6a])(CH3)2(CCC)	C(CCC)(H)3	C(CCCO)(CH3)(CHH)	C(OC[6a])(CH3)2(CCC)	C(CCC)(H)3	116.5140	0.000	1	116.5140	0.000	1	116.5140	0.000	1	116.5140	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CBrHH)(CH3)(CCH)	C(CCC)(Br)(H)2	C(CCC)(H)3	C(CBrHH)(CH3)(CCH)	C(CCC)(Br)(H)2	C(CCC)(H)3	116.3070	0.264	2	116.3070	0.070	2	116.3070	0.070	2	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCC)	C(CCC)(H)3	C(CCC)(H)3	113.6173	1.596	38	113.6173	2.549	38	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCF)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCF)	C(CCC)(H)3	C(CCC)(H)3	116.2340	0.000	1	116.2340	0.000	1	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCH)	C(CCC)(H)3	C(CCC)(H)3	114.6049	0.935	338	114.6049	0.874	338	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCI)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCI)	C(CCC)(H)3	C(CCC)(H)3	113.8400	0.000	1	113.8400	0.000	1	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCN)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCN)	C(CCC)(H)3	C(CCC)(H)3	114.4200	0.000	1	114.4200	0.000	1	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCO)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCO)	C(CCC)(H)3	C(CCC)(H)3	111.5996	3.532	7	111.5996	12.478	7	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCP)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCP)	C(CCC)(H)3	C(CCC)(H)3	112.1110	0.000	1	112.1110	0.000	1	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCS)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCS)	C(CCC)(H)3	C(CCC)(H)3	113.8815	1.044	2	113.8815	1.091	2	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CCW)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CCW)	C(CCC)(H)3	C(CCC)(H)3	113.9660	0.000	2	113.9660	0.000	2	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CHN)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CHN)	C(CCC)(H)3	C(CCC)(H)3	116.7460	0.000	1	116.7460	0.000	1	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CHO)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CHO)	C(CCC)(H)3	C(CCC)(H)3	117.2240	0.000	1	117.2240	0.000	1	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(CNO)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(CNO)	C(CCC)(H)3	C(CCC)(H)3	114.5570	0.800	2	114.5570	0.641	2	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(COO)	C(CCC)(H)3	C(CCC)(H)3	C(CH3)2(COO)	C(CCC)(H)3	C(CCC)(H)3	116.4750	0.437	2	116.4750	0.191	2	114.4671	1.486	397	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NCH)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NCH)	C(CCN)(H)3	C(CCN)(H)3	118.2463	1.093	3	118.2463	1.195	3	119.1727	5.569	7	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NCO)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NCO)	C(CCN)(H)3	C(CCN)(H)3	120.8585	2.840	2	120.8585	8.068	2	119.1727	5.569	7	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NHO)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NHO)	C(CCN)(H)3	C(CCN)(H)3	121.5710	0.000	1	121.5710	0.000	1	119.1727	5.569	7	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-3:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)2(NNO)	C(CCN)(H)3	C(CCN)(H)3	C(CH3)2(NNO)	C(CCN)(H)3	C(CCN)(H)3	116.1820	0.000	1	116.1820	0.000	1	119.1727	5.569	7	114.5573	1.927	406	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:1:1:1:	4:4:4:3:	C-4:C-4:C-3:	C-3:Br-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CBrHH)(CC3)(CCC)	C(CCC)(Br)(H)2	C(CH3)3(CCC)	C(CBrHH)(CC3)(CCC)	C(CCC)(Br)(H)2	C(CH3)3(CCC)	113.9970	0.000	1	113.9970	0.000	1	113.9970	0.000	1	113.9970	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CHHO)(CF3)(CCC)	C(CCC)(OC)(H)2	C(CCC)(F)3	C(CHHO)(CF3)(CCC)	C(CCC)(OC)(H)2	C(CCC)(F)3	113.4000	0.000	1	113.4000	0.000	1	113.4000	0.000	1	115.8146	10.130	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(CCH)	C(CCC)(OH)(H)2	C(CCC)(H)3	C(CHHO)(CH3)(CCH)	C(CCC)(OH)(H)2	C(CCC)(H)3	118.2057	4.653	3	118.2057	21.650	3	116.0365	12.077	8	115.8146	10.130	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(CHH)	C(CCC)(OB)(H)2	C(CCC)(H)3	C(CHHO)(CH3)(CHH)	C(CCC)(OB)(H)2	C(CCC)(H)3	113.4860	0.000	1	113.4860	0.000	1	116.0365	12.077	8	115.8146	10.130	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHO)(CH3)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)3	C(CHHO)(CH3)(CHH)	C(CCC)(OC)(H)2	C(CCC)(H)3	115.0473	2.359	4	115.0473	5.567	4	116.0365	12.077	8	115.8146	10.130	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:2:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:Se-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSeHH)(CH3)(CHH)	C(CCC)(SeW)(H)2	C(CCC)(H)3	C(CSeHH)(CH3)(CHH)	C(CCC)(SeW)(H)2	C(CCC)(H)3	116.4540	0.000	1	116.4540	0.000	1	116.4540	0.000	1	115.8146	10.130	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:2:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	C(CHHS)2(CCC)	C(CCC)(SC)(H)2	C(CCC)(SC)(H)2	C(CHHS)2(CCC)	C(CCC)(SC)(H)2	C(CCC)(SC)(H)2	115.4655	0.534	2	115.4655	0.285	2	115.4655	0.285	2	118.1310	21.457	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:2:1:1:	3:2:1:1:	C-4:C-4:N-3:	C-3:O-2:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CHHO)2(NPtO)	C(CCN)(OPt)(H)2	C(CCN)(OH)(H)2	C(CHHO)2(NPtO)	C(CCN)(OPt)(H)2	C(CCN)(OH)(H)2	123.4620	0.000	1	123.4620	0.000	1	123.4620	0.000	1	118.1310	21.457	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	B[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CB[5a]HH)(CH3)(CCC)	C(B[5a]N[5a]2)(CCC)(H)2	C(CCC)(H)3	C(CB[5a]HH)(CH3)(CCC)	C(B[5a]N[5a]2)(CCC)(H)2	C(CCC)(H)3	113.2320	0.000	1	113.2320	0.000	1	113.2320	0.000	1	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:F-1:H-1:	C-3:H-1:H-1:H-1:	C(CCFH)(CH3)(CHH)	C(CC[6a]O)(CCC)(F)(H)	C(CCC)(H)3	C(CCFH)(CH3)(CHH)	C(CC[6a]O)(CCC)(F)(H)	C(CCC)(H)3	117.5945	0.725	2	117.5945	0.525	2	117.5945	0.525	2	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CCC)(CCH)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CCC)(CCH)(H)2	C(CCC)(H)3	114.3640	0.000	1	114.3640	0.000	1	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CC[6a]N)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CC[6a]N)(CCC)(H)2	C(CCC)(H)3	113.3240	0.000	1	113.3240	0.000	1	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CHfN)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CHfN)(CCC)(H)2	C(CCC)(H)3	111.4590	0.000	1	111.4590	0.000	1	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CZrN)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CZrN)(CCC)(H)2	C(CCC)(H)3	112.9013	1.891	4	112.9013	3.576	4	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)(CCH)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CCC)(CCH)(H)2	C(CCC)(H)3	113.4080	0.409	2	113.4080	0.167	2	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CCC)2(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CCC)2(H)2	C(CCC)(H)3	117.8240	0.788	2	117.8240	0.620	2	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6a]C)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[6a]C)(CCC)(H)2	C(CCC)(H)3	112.7900	0.000	1	112.7900	0.000	1	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCC)(COO)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CCC)(COO)(H)2	C(CCC)(H)3	117.7957	0.467	4	117.7957	0.218	4	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[3]O)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CC[3]O)(CCC)(H)2	C(CCC)(H)3	116.4200	0.000	1	116.4200	0.000	1	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHN)	C(CC[6a]O)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHN)	C(CC[6a]O)(CCC)(H)2	C(CCC)(H)3	117.0795	0.046	2	117.0795	0.002	2	115.1457	6.276	19	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:P-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHP)(CH3)(CCC)	C(CCC)(PCC)(H)2	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	C(CCC)(PCC)(H)2	C(CCC)(H)3	112.4117	0.338	4	112.4117	0.115	4	112.4117	0.115	4	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2)(CCC)(H)2	C(CCC)(H)3	114.4580	0.000	1	114.4580	0.000	1	115.2650	1.302	2	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5])(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5])(CCC)(H)2	C(CCC)(H)3	116.0720	0.000	1	116.0720	0.000	1	115.2650	1.302	2	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(H)3	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CCC)(H)3	114.0460	2.503	2	114.0460	6.266	2	114.3600	2.326	4	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CCC)(H)3	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C(CCC)(H)3	114.6740	0.564	2	114.6740	0.318	2	114.3600	2.326	4	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]C[6])(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]C[6])(CCC)(H)2	C(CCC)(H)3	114.1490	0.000	1	114.1490	0.000	1	115.8204	0.907	5	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]2)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]2)(CCC)(H)2	C(CCC)(H)3	116.2382	0.212	4	116.2382	0.045	4	115.8204	0.907	5	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)3	C(CC[6a]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)3	115.6792	1.516	4	115.6792	2.299	4	114.7756	1.956	8	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)3	C(CC[6a]HH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)3	113.8720	0.296	4	113.8720	0.088	4	114.7756	1.956	8	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	In-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CInHH)(CH3)(CHH)	C(InCC)(CCC)(H)2	C(CCC)(H)3	C(CInHH)(CH3)(CHH)	C(InCC)(CCC)(H)2	C(CCC)(H)3	116.8673	0.400	6	116.8673	0.160	6	116.8673	0.160	6	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(CCH)	C(NC[6a]2)(CCC)(H)2	C(CCC)(H)3	C(CHHN)(CH3)(CCH)	C(NC[6a]2)(CCC)(H)2	C(CCC)(H)3	111.7030	0.000	1	111.7030	0.000	1	114.7468	4.195	5	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CCC)(H)3	C(CHHN)(CH3)(CCH)	C(NC[6a]S)(CCC)(H)2	C(CCC)(H)3	116.3460	0.000	1	116.3460	0.000	1	114.7468	4.195	5	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(CHH)	C(NC[5a]S)(CCC)(H)2	C(CCC)(H)3	C(CHHN)(CH3)(CHH)	C(NC[5a]S)(CCC)(H)2	C(CCC)(H)3	116.8320	0.000	1	116.8320	0.000	1	114.7468	4.195	5	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(CHH)	C(NPdC)(CCC)(H)2	C(CCC)(H)3	C(CHHN)(CH3)(CHH)	C(NPdC)(CCC)(H)2	C(CCC)(H)3	114.4265	0.637	2	114.4265	0.406	2	114.7468	4.195	5	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[5]HH)(CH3)(CHH)	C(N[5]C[5]2)(CCC)(H)2	C(CCC)(H)3	C(CN[5]HH)(CH3)(CHH)	C(N[5]C[5]2)(CCC)(H)2	C(CCC)(H)3	114.3243	1.994	3	114.3243	3.975	3	114.3243	3.975	3	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)3	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(H)3	116.1170	0.973	2	116.1170	0.947	2	116.1170	0.947	2	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	Se-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSeHH)(CH3)(CHH)	C(SeMo2)(CCC)(H)2	C(CCC)(H)3	C(CSeHH)(CH3)(CHH)	C(SeMo2)(CCC)(H)2	C(CCC)(H)3	116.8197	0.233	3	116.8197	0.054	3	116.7957	0.039	4	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	Se-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSeHH)(CH3)(CHH)	C(SeMoW)(CCC)(H)2	C(CCC)(H)3	C(CSeHH)(CH3)(CHH)	C(SeMoW)(CCC)(H)2	C(CCC)(H)3	116.7240	0.000	1	116.7240	0.000	1	116.7957	0.039	4	115.2068	3.916	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CC[6a]HH)(CHHO)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OH)(H)2	C(CC[6a]HH)(CHHO)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(OH)(H)2	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	116.3948	5.412	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CHHN)(CHHO)(CHH)	C(NC[6a]S)(CCC)(H)2	C(CCC)(OC)(H)2	C(CHHN)(CHHO)(CHH)	C(NC[6a]S)(CCC)(H)2	C(CCC)(OC)(H)2	117.5567	0.135	3	117.5567	0.018	3	117.5567	0.018	3	116.3948	5.412	4	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:H-1:	C(CHHN)2(CHH)	C(CCC)(NCC)(H)2	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	C(CCC)(NCC)(H)2	C(CCC)(NCC)(H)2	113.9460	0.000	1	113.9460	0.000	1	113.9460	0.000	1	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:H-1:H-1:	C(CC[6a]HH)2(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[6a]HH)2(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C(C[6a]C[6a]2)(CCC)(H)2	115.6917	1.510	4	115.6917	2.281	4	115.6917	2.281	4	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	N-3:C-3:H-1:H-1:	N-3:C-3:H-1:H-1:	C(CHHN)2(CHO)	C(NC[6a]C)(CCC)(H)2	C(NC[6a]C)(CCC)(H)2	C(CHHN)2(CHO)	C(NC[6a]C)(CCC)(H)2	C(NC[6a]C)(CCC)(H)2	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	N[5a]-3:C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(N[5a]C[5a,6a]2)(CCC)(H)2	115.2463	1.935	3	115.2463	3.743	3	116.6727	2.465	9	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	N[5a]-3:C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	116.6240	0.000	1	116.6240	0.000	1	116.6727	2.465	9	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	N[5a]-3:C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(H)2	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	117.5280	0.206	2	117.5280	0.043	2	116.6727	2.465	9	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	N[5a]-3:C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(N[5a]C[5a,6a]2)(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(N[5a]C[5a,6a]2)(CCC)(H)2	117.8825	1.288	2	117.8825	1.658	2	116.6727	2.465	9	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	N[5a]-3:C-3:H-1:H-1:	N[5a]-3:C-3:H-1:H-1:	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(CN[5a]HH)2(CHH)	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	C(N[5a]C[5a,6a]N[5a])(CCC)(H)2	116.8700	0.000	1	116.8700	0.000	1	116.6727	2.465	9	116.3133	2.678	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5,6a]O[5])(CCC)(H)2	C(CC[6a]C[5]C)(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5,6a]O[5])(CCC)(H)2	C(CC[6a]C[5]C)(CCC)(H)2	118.2790	0.000	1	118.2790	0.000	1	117.9780	0.181	2	117.9780	0.181	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5]N[5])(CCC)(H)2	C(CC[6]CC)(CCC)(H)2	C(CN[5]HH)(CCHH)(CHH)	C(N[5]C[5]N[5])(CCC)(H)2	C(CC[6]CC)(CCC)(H)2	117.6770	0.000	1	117.6770	0.000	1	117.9780	0.181	2	117.9780	0.181	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCC)(CCO)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCC)(CCO)(OH)(H)	C(CCC)(H)3	115.2800	0.000	1	115.2800	0.000	1	115.2800	0.000	1	115.8610	0.675	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NC)(H)	C(CCC)(H)3	116.4420	0.000	1	116.4420	0.000	1	116.4420	0.000	1	115.8610	0.675	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CCC)	C(CCC)(CCH)(COO)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CCC)	C(CCC)(CCH)(COO)(H)	C(CCC)(H)3	117.5490	0.000	1	117.5490	0.000	1	117.5490	0.000	1	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(CCC)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CCC)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CCC)(H)3	115.2630	0.000	1	115.2630	0.000	1	117.5743	9.024	3	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)2(H)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)2(H)	C(CCC)(H)3	116.4900	0.000	1	116.4900	0.000	1	117.5743	9.024	3	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(CCC)(H)3	120.9700	0.000	1	120.9700	0.000	1	117.5743	9.024	3	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HN)(CH3)(CCC)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCC)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)3	114.8880	0.201	2	114.8880	0.040	2	115.4524	1.664	7	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)3	115.2470	0.498	2	115.2470	0.248	2	115.4524	1.664	7	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CCC)(H)3	116.8440	1.885	2	116.8440	3.554	2	115.4524	1.664	7	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)3	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(H)3	114.2090	0.000	1	114.2090	0.000	1	115.4524	1.664	7	116.2217	3.942	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]CH)(CCHH)(CNiC)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CH3)(CCC)(H)2	C(CC[6a]CH)(CCHH)(CNiC)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CH3)(CCC)(H)2	119.7160	0.000	1	119.7160	0.000	1	119.7160	0.000	1	119.7160	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:2:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[6a]2O)(CH3)(CCC)	C(C[6a]C[6a]2)2(CCC)(OB)	C(CCC)(H)3	C(CC[6a]2O)(CH3)(CCC)	C(C[6a]C[6a]2)2(CCC)(OB)	C(CCC)(H)3	118.2050	0.106	2	118.2050	0.011	2	118.2050	0.011	2	118.2050	0.011	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:3:3:3:	3:3:1:1:	C-4:C-4:N-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	N-3:C-3:H-1:H-1:	C(CC[6a]3)(CHHN)(NFeC)	C(C[6a]C[6a]2)3(CCN)	C(NFeC)(CCN)(H)2	C(CC[6a]3)(CHHN)(NFeC)	C(C[6a]C[6a]2)3(CCN)	C(NFeC)(CCN)(H)2	121.8450	0.000	1	121.8450	0.000	1	121.8450	0.000	1	121.8450	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[5a]-3:C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C(CC[5a]CH)(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CCC)(F)3	C(CC[5a]CH)(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CCC)(F)3	116.6190	0.000	1	116.6190	0.000	1	116.6190	0.000	1	116.5670	3.318	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C(CCC)(H)3	118.3940	0.000	1	118.3940	0.000	1	117.0143	5.362	3	116.5670	3.318	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C(CCC)(H)3	114.3410	0.000	1	114.3410	0.000	1	117.0143	5.362	3	116.5670	3.318	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(H)3	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C(CCC)(H)3	118.3080	0.000	1	118.3080	0.000	1	117.0143	5.362	3	116.5670	3.318	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	N-3:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCHN)(CH3)(CHH)	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCC)(H)3	C(CCHN)(CH3)(CHH)	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCC)(H)3	115.1730	0.000	1	115.1730	0.000	1	115.1730	0.000	1	116.5670	3.318	5	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	3:4:3:1:	C-4:C-4:N-3:	C[6]-3:P-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C(CC[6a]CH)(CC[6]HP)(NReH)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C(CC[6a]CH)(CC[6]HP)(NReH)	C(C[6]C[6]N[6])(PReCC)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(CCN)(H)	119.9580	0.000	1	119.9580	0.000	1	119.9580	0.000	1	119.9580	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CC[6a]CH)(CCHH)(CNiC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CH3)(CCC)(H)2	C(CC[6a]CH)(CCHH)(CNiC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CH3)(CCC)(H)2	114.5270	0.000	1	114.5270	0.000	1	114.5270	0.000	1	114.5270	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:1:	4:4:3:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C(CC[6a]CH)(CCCH)(CHH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(CCC)(H)	C(CC[6a]CH)(CCCH)(CHH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C(CCCH)(CCHH)(CCC)(H)	113.8885	0.315	2	113.8885	0.099	2	113.8885	0.099	2	113.8885	0.099	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:3:2:	3:1:1:1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[6a]CO)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(CCC)(H)3	C(CC[6a]CO)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C(CCC)(H)3	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:4:3:	3:1:1:1:	C-4:C-4:C-3:	C-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(CHH)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CCC)(H)3	C(CC3)(CH3)(CHH)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(CCC)(H)3	112.3030	0.000	1	112.3030	0.000	1	112.3030	0.000	1	115.1223	5.972	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	3:4:4:3:	3:1:1:1:	C-4:C-4:C-3:	N[5]-3:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CN[5]CC)(CH3)(CHH)	C(N[5]C[5,6a]O[5])(CH3)2(CCC)	C(CCC)(H)3	C(CN[5]CC)(CH3)(CHH)	C(N[5]C[5,6a]O[5])(CH3)2(CCC)	C(CCC)(H)3	116.5320	0.146	2	116.5320	0.021	2	116.5320	0.021	2	115.1223	5.972	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	As-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CAsHH)(CH3)(CHH)	C(AsPdCC)(CCC)(H)2	C(CCC)(H)3	C(CAsHH)(CH3)(CHH)	C(AsPdCC)(CCC)(H)2	C(CCC)(H)3	117.4160	1.096	12	117.4160	1.201	12	117.2936	1.020	15	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	As-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CAsHH)(CH3)(CHH)	C(AsPtCC)(CCC)(H)2	C(CCC)(H)3	C(CAsHH)(CH3)(CHH)	C(AsPtCC)(CCC)(H)2	C(CCC)(H)3	116.8040	0.291	3	116.8040	0.084	3	117.2936	1.020	15	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	B-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CBHH)(CH3)(CCC)	C(BC[6a]3)(CCC)(H)2	C(CCC)(H)3	C(CBHH)(CH3)(CCC)	C(BC[6a]3)(CCC)(H)2	C(CCC)(H)3	114.3440	1.304	2	114.3440	1.700	2	114.3440	1.700	2	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:F-1:F-1:F-1:	C(CCHH)(CF3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(F)3	C(CCHH)(CF3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(F)3	115.4510	0.000	1	115.4510	0.000	1	115.4510	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CC3)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CC3)(CCC)(H)2	C(CCC)(H)3	115.1800	0.000	1	115.1800	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	117.6150	0.000	1	117.6150	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CC[6]CH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CC[6]CH)(CCC)(H)2	C(CCC)(H)3	114.3610	0.000	1	114.3610	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCC)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCC)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(H)3	115.3950	3.490	2	115.3950	12.182	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	114.5202	1.737	6	114.5202	3.016	6	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(H)3	115.1860	1.013	72	115.1860	1.027	72	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CCHO)(CCC)(H)2	C(CCC)(H)3	115.9460	0.000	1	115.9460	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[3]HH)(CCC)(H)2	C(CCC)(H)3	115.4725	0.444	6	115.4725	0.198	6	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[4]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[4]HH)(CCC)(H)2	C(CCC)(H)3	115.8274	0.489	5	115.8274	0.239	5	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)3	114.7412	0.787	22	114.7412	0.619	22	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5]HO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[5]HO)(CCC)(H)2	C(CCC)(H)3	115.8700	0.873	3	115.8700	0.762	3	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[5a]CH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[5a]CH)(CCC)(H)2	C(CCC)(H)3	112.7745	0.098	2	112.7745	0.010	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)3	114.8843	0.861	46	114.8843	0.740	46	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[6]HO)(CCC)(H)2	C(CCC)(H)3	116.6150	0.000	1	116.6150	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6a]CH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[6a]CH)(CCC)(H)2	C(CCC)(H)3	116.9390	0.000	1	116.9390	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CC[6a]HN)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CC[6a]HN)(CCC)(H)2	C(CCC)(H)3	115.8780	0.436	2	115.8780	0.190	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CH3)(CCC)(H)2	C(CCC)(H)3	115.6310	0.000	1	115.6310	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(H)3	115.1570	0.903	4	115.1570	0.815	4	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	116.0890	0.000	1	116.0890	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCCO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CCCO)(CCC)(H)2	C(CCC)(H)3	117.2850	0.000	1	117.2850	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCHO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CCHO)(CCC)(H)2	C(CCC)(H)3	116.9840	0.000	1	116.9840	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CCHS)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CCHS)(CCC)(H)2	C(CCC)(H)3	116.8470	0.000	1	116.8470	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(H)3	115.5995	2.162	2	115.5995	4.673	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CC[6]HH)(CCC)(H)2	C(CCC)(H)3	113.9340	0.000	1	113.9340	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CC[6a]HH)(CCC)(H)2	C(CCC)(H)3	106.8530	0.000	1	106.8530	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CC[6a]HO)(CCC)(H)2	C(CCC)(H)3	116.0800	0.000	1	116.0800	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHH)	C(CGaHH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHH)	C(CGaHH)(CCC)(H)2	C(CCC)(H)3	120.4060	0.000	1	120.4060	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHI)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHI)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	119.8150	0.000	2	119.8150	0.000	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHI)	C(CClCH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHI)	C(CClCH)(CCC)(H)2	C(CCC)(H)3	115.8415	0.305	2	115.8415	0.093	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHI)	C(CH3)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHI)	C(CH3)(CCC)(H)2	C(CCC)(H)3	115.3470	0.585	2	115.3470	0.343	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(CHO)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(CHO)	C(CCCH)(CCC)(H)2	C(CCC)(H)3	116.8685	0.404	2	116.8685	0.163	2	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(COO)	C(CC3)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)(COO)	C(CC3)(CCC)(H)2	C(CCC)(H)3	117.7260	0.000	1	117.7260	0.000	1	115.2002	1.870	196	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:O-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)(O)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(H)(O)	C(CCC)(H)3	114.4740	0.000	1	114.4740	0.000	1	114.4740	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5,5,6]HH)(CH3)(CCH)	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C(CCC)(H)3	C(CC[5,5,6]HH)(CH3)(CCH)	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C(CCC)(H)3	116.4655	0.653	2	116.4655	0.426	2	116.4655	0.426	2	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5,5]HH)(CH3)(CHH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C(CCC)(H)3	C(CC[5,5]HH)(CH3)(CHH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C(CCC)(H)3	116.2880	0.000	1	116.2880	0.000	1	116.2880	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)3	110.0150	0.000	1	110.0150	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)3	110.4350	0.000	1	110.4350	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CCC)(H)3	114.8310	0.000	1	114.8310	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)3	117.0062	1.742	6	117.0062	3.034	6	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(H)3	117.7025	1.126	2	117.7025	1.269	2	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCC)(H)3	114.8300	0.000	1	114.8300	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)3	110.7950	0.000	1	110.7950	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2Fe)(CCC)(H)2	C(CCC)(H)3	115.1780	0.181	2	115.1780	0.033	2	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]C)(CCC)(H)2	C(CCC)(H)3	116.7080	0.000	1	116.7080	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C(CCC)(H)3	115.9497	0.649	3	115.9497	0.422	3	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CCH)	C(C[5]O[5]2H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CCH)	C(C[5]O[5]2H)(CCC)(H)2	C(CCC)(H)3	115.8330	0.000	1	115.8330	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5]P[5]Fe)(CCC)(H)2	C(CCC)(H)3	113.6740	0.000	1	113.6740	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C(CCC)(H)3	117.8930	0.000	1	117.8930	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]2Fe)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]2Fe)(CCC)(H)2	C(CCC)(H)3	114.8710	0.000	1	114.8710	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C(CCC)(H)3	117.0427	1.278	3	117.0427	1.634	3	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCC)(H)3	114.2850	0.160	2	114.2850	0.026	2	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C(CCC)(H)3	117.8670	0.833	2	117.8670	0.694	2	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C(CCC)(H)3	117.1820	0.000	1	117.1820	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2C)(CCC)(H)2	C(CCC)(H)3	118.4800	0.000	1	118.4800	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2H)(CCC)(H)2	C(CCC)(H)3	116.6600	0.000	1	116.6600	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCC)(H)3	118.0790	0.000	1	118.0790	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CCC)(H)3	118.4000	0.000	1	118.4000	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHH)	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHH)	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C(CCC)(H)3	116.5940	0.000	1	116.5940	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HH)(CH3)(CHP)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(H)3	C(CC[5]HH)(CH3)(CHP)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C(CCC)(H)3	115.4550	0.000	1	115.4550	0.000	1	115.9950	4.910	37	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]N[6]H)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6,6a]N[6]H)(CCC)(H)2	C(CCC)(H)3	115.0740	0.000	1	115.0740	0.000	1	116.3095	0.835	13	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CCH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCC)(H)3	115.5240	0.208	2	115.5240	0.043	2	116.3095	0.835	13	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6,6]C[6]H)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6,6]C[6]H)(CCC)(H)2	C(CCC)(H)3	116.2488	0.339	5	116.2488	0.115	5	116.3095	0.835	13	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2C)(CCC)(H)2	C(CCC)(H)3	116.7290	0.000	1	116.7290	0.000	1	116.3095	0.835	13	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2O)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]2O)(CCC)(H)2	C(CCC)(H)3	117.1710	0.000	1	117.1710	0.000	1	116.3095	0.835	13	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]N[6]C)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]N[6]C)(CCC)(H)2	C(CCC)(H)3	118.6660	0.000	1	118.6660	0.000	1	116.3095	0.835	13	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCC)(H)3	C(CC[6]HH)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CCC)(H)2	C(CCC)(H)3	116.0460	0.356	2	116.0460	0.127	2	116.3095	0.835	13	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	Ge[5]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CGe[5]HH)(CH3)(CCC)	C(Ge[5]C[5]2N)(CCC)(H)2	C(CCC)(H)3	C(CGe[5]HH)(CH3)(CCC)	C(Ge[5]C[5]2N)(CCC)(H)2	C(CCC)(H)3	114.9680	0.000	1	114.9680	0.000	1	114.9680	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(CCH)	C(NCHH)(CCC)(H)2	C(CCC)(H)3	C(CHHN)(CH3)(CCH)	C(NCHH)(CCC)(H)2	C(CCC)(H)3	116.4150	0.000	1	116.4150	0.000	1	116.4150	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2C)(CCC)(H)2	C(CCC)(H)3	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2C)(CCC)(H)2	C(CCC)(H)3	119.9090	0.000	1	119.9090	0.000	1	119.9090	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHP)(CH3)(CCC)	C(PC3)(CCC)(H)2	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	C(PC3)(CCC)(H)2	C(CCC)(H)3	116.3165	0.402	2	116.3165	0.162	2	114.8311	1.972	7	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHP)(CH3)(CCC)	C(PC[6]NiC)(CCC)(H)2	C(CCC)(H)3	C(CHHP)(CH3)(CCC)	C(PC[6]NiC)(CCC)(H)2	C(CCC)(H)3	113.7258	0.298	4	113.7258	0.089	4	114.8311	1.972	7	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHP)(CH3)(CCH)	C(PC3)(CCC)(H)2	C(CCC)(H)3	C(CHHP)(CH3)(CCH)	C(PC3)(CCC)(H)2	C(CCC)(H)3	116.2820	0.000	1	116.2820	0.000	1	114.8311	1.972	7	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	P[6]-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CP[6]HH)(CH3)(CCC)	C(P[6]C[6]2W)(CCC)(H)2	C(CCC)(H)3	C(CP[6]HH)(CH3)(CCC)	C(P[6]C[6]2W)(CCC)(H)2	C(CCC)(H)3	113.7060	0.000	1	113.7060	0.000	1	113.7060	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	S-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHS)(CH3)(CCH)	C(SC[6a]OO)(CCC)(H)2	C(CCC)(H)3	C(CHHS)(CH3)(CCH)	C(SC[6a]OO)(CCC)(H)2	C(CCC)(H)3	116.7130	0.000	1	116.7130	0.000	1	116.7130	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-3:	Si-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSiHH)(CH3)(CCC)	C(SiC3)(CCC)(H)2	C(CCC)(H)3	C(CSiHH)(CH3)(CCC)	C(SiC3)(CCC)(H)2	C(CCC)(H)3	113.9370	0.000	1	113.9370	0.000	1	113.9370	0.000	1	115.4796	2.500	281	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CCH)	C(CCHH)(CCC)(H)2	C(CCC)(OC)(H)2	116.0162	0.391	4	116.0162	0.153	4	116.0609	1.191	10	116.0609	1.191	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OC)(H)2	117.4820	0.000	1	117.4820	0.000	1	116.0609	1.191	10	116.0609	1.191	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OH)(H)2	C(CCHH)(CHHO)(CCH)	C(CC[5]HH)(CCC)(H)2	C(CCC)(OH)(H)2	113.6090	0.000	1	113.6090	0.000	1	116.0609	1.191	10	116.0609	1.191	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CHH)	C(CCCH)(CCC)(H)2	C(CCC)(OC)(H)2	115.9920	0.000	1	115.9920	0.000	1	116.0609	1.191	10	116.0609	1.191	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(ON)(H)2	C(CCHH)(CHHO)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(ON)(H)2	116.4060	0.000	1	116.4060	0.000	1	116.0609	1.191	10	116.0609	1.191	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:H-1:H-1:	C(CCHH)(CHHO)(CHH)	C(CClCH)(CCC)(H)2	C(CCC)(OC)(H)2	C(CCHH)(CHHO)(CHH)	C(CClCH)(CCC)(H)2	C(CCC)(OC)(H)2	116.5275	1.290	2	116.5275	1.665	2	116.0609	1.191	10	116.0609	1.191	10	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(CCC)	C(CC[5]CH)(CCC)(H)2	C(CCC)2(H)2	C(CCHH)2(CCC)	C(CC[5]CH)(CCC)(H)2	C(CCC)2(H)2	115.1400	0.000	1	115.1400	0.000	1	113.5803	8.167	3	115.6600	5.566	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(CCH)	C(CCHH)(CCC)(H)2	C(CCC)2(H)2	C(CCHH)2(CCH)	C(CCHH)(CCC)(H)2	C(CCC)2(H)2	115.3190	0.000	1	115.3190	0.000	1	113.5803	8.167	3	115.6600	5.566	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)2(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(CCH)(H)2	C(CCHH)2(CCH)	C(CHHO)(CCC)(H)2	C(CCC)(CCH)(H)2	110.2820	0.000	1	110.2820	0.000	1	113.5803	8.167	3	115.6600	5.566	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:N-3:H-1:H-1:	C(CCHH)(CHHN)(CHH)	C(CC[6a]2C)(CCC)(H)2	C(CCC)(NCS)(H)2	C(CCHH)(CHHN)(CHH)	C(CC[6a]2C)(CCC)(H)2	C(CCC)(NCS)(H)2	117.6060	0.000	1	117.6060	0.000	1	117.3950	0.045	3	115.6600	5.566	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-3:N-3:H-1:H-1:	C(CCHH)(CHHN)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(NCS)(H)2	C(CCHH)(CHHN)(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CCC)(NCS)(H)2	117.2895	0.153	2	117.2895	0.024	2	117.3950	0.045	3	115.6600	5.566	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	N-4:C-3:H-1:H-1:	C-3:N-3:H-1:H-1:	C(CHHN)2(CHH)	C(NCCH)(CCC)(H)2	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	C(NCCH)(CCC)(H)2	C(CCC)(NCC)(H)2	116.1880	0.000	1	116.1880	0.000	1	116.1880	0.000	1	115.6600	5.566	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	C-3:C-3:H-1:H-1:	C(CCHH)(CHHP)(CIrC)	C(PIrCC)(CCC)(H)2	C(CCC)(CCH)(H)2	C(CCHH)(CHHP)(CIrC)	C(PIrCC)(CCC)(H)2	C(CCC)(CCH)(H)2	116.1660	0.000	1	116.1660	0.000	1	116.1660	0.000	1	115.6600	5.566	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(CCC)	C(CCCH)(CCC)(H)2	C(CCCH)(CCC)(H)2	C(CCHH)2(CCC)	C(CCCH)(CCC)(H)2	C(CCCH)(CCC)(H)2	117.8360	0.000	1	117.8360	0.000	1	115.1570	4.779	5	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(CCP)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)2	C(CCHH)2(CCP)	C(CH3)(CCC)(H)2	C(CH3)(CCC)(H)2	111.7950	0.000	1	111.7950	0.000	1	115.1570	4.779	5	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	C(CCHH)2(CHH)	C(CCHH)(CCC)(H)2	C(CCHH)(CCC)(H)2	115.3850	0.000	1	115.3850	0.000	1	115.1570	4.779	5	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CC3)(CCC)(H)2	C(CCHH)2(CHH)	C(CC[6a]CC)(CCC)(H)2	C(CC3)(CCC)(H)2	115.3845	0.694	2	115.3845	0.481	2	115.1570	4.779	5	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HH)(CCHH)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CH3)(CCC)(H)2	C(CC[5]HH)(CCHH)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C(CH3)(CCC)(H)2	115.0890	0.000	1	115.0890	0.000	1	115.0890	0.000	1	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:H-1:	C(CC[5]HH)(CC[6]HH)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)2	C(CC[5]HH)(CC[6]HH)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)2	118.6720	0.079	2	118.6720	0.006	2	118.6720	0.006	2	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-3:H-1:H-1:	C(CC[6]HH)2(CHH)	C(C[6]C[6]2H)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)2	C(CC[6]HH)2(CHH)	C(C[6]C[6]2H)(CCC)(H)2	C(C[6]C[6]2H)(CCC)(H)2	118.8790	0.000	1	118.8790	0.000	1	118.8790	0.000	1	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	N-4:C-3:H-1:H-1:	N-4:C-3:H-1:H-1:	C(CHHN)2(CCC)	C(NH3)(CCC)(H)2	C(NH3)(CCC)(H)2	C(CHHN)2(CCC)	C(NH3)(CCC)(H)2	C(NH3)(CCC)(H)2	114.5930	0.000	1	114.5930	0.000	1	114.5930	0.000	1	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:C-3:	P-4:C-3:H-1:H-1:	P-4:C-3:H-1:H-1:	C(CHHP)2(CHH)	C(PPdCC)(CCC)(H)2	C(PPdCC)(CCC)(H)2	C(CHHP)2(CHH)	C(PPdCC)(CCC)(H)2	C(PPdCC)(CCC)(H)2	114.9450	0.000	1	114.9450	0.000	1	114.9450	0.000	1	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(NPtO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	C(CCHH)2(NPtO)	C(CCHH)(CCN)(H)2	C(CCHH)(CCN)(H)2	118.8210	0.000	1	118.8210	0.000	1	118.5708	0.794	4	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(NPtO)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(H)2	C(CCHH)2(NPtO)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(H)2	119.0730	0.489	2	119.0730	0.239	2	118.5708	0.794	4	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:C-4:N-3:	C-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)2(NSS)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(H)2	C(CCHH)2(NSS)	C(CH3)(CCN)(H)2	C(CH3)(CCN)(H)2	117.3160	0.000	1	117.3160	0.000	1	118.5708	0.794	4	116.7279	5.003	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:2:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCHH)(CCC)(OC)(H)	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C(CCHH)(CCC)(OC)(H)	117.3490	0.000	1	117.3490	0.000	1	118.2160	0.750	3	118.2160	0.750	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:3:2:1:	C-4:C-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:O-2:H-1:	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCHH)(CCC)(OH)(H)	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C(CCHH)(CCC)(OH)(H)	118.6495	0.610	2	118.6495	0.372	2	118.2160	0.750	3	118.2160	0.750	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(H)	C(CCCH)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(H)	114.7220	0.000	1	114.7220	0.000	1	114.8867	1.999	7	114.8867	1.999	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(H)	C(CCCH)(CCHH)(CHH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(H)	115.6305	1.545	2	115.6305	2.387	2	114.8867	1.999	7	114.8867	1.999	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHH)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CH3)2(CCC)(H)	C(CCCH)(CCHH)(CHH)	C(CC[5]HH)(CCC)(H)2	C(CH3)2(CCC)(H)	114.5560	1.637	4	114.5560	2.679	4	114.8867	1.999	7	114.8867	1.999	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:3:2:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:O-2:	C(CCCO)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(OH)	C(CCCO)(CCHH)(CCH)	C(CCHH)(CCC)(H)2	C(CH3)2(CCC)(OH)	117.9310	0.000	1	117.9310	0.000	1	117.9310	0.000	1	117.9310	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CH3)3(CCC)	C(CCHH)(CC3)(CCH)	C(CCHH)(CCC)(H)2	C(CH3)3(CCC)	115.7640	0.000	1	115.7640	0.000	1	115.7640	0.000	1	119.2290	24.012	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:C-4:N-3:	B-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CBHH)(CC3)(NCH)	C(BC[6a]3)(CCN)(H)2	C(CH3)3(CCN)	C(CBHH)(CC3)(NCH)	C(BC[6a]3)(CCN)(H)2	C(CH3)3(CCN)	122.6940	0.000	1	122.6940	0.000	1	122.6940	0.000	1	119.2290	24.012	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)3	116.8450	0.000	1	116.8450	0.000	1	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(H)3	115.5332	1.951	4	115.5332	3.808	4	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCC)(H)3	115.0750	0.000	1	115.0750	0.000	1	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	116.3755	0.483	4	116.3755	0.233	4	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OC)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OC)(H)	C(CCC)(H)3	116.8210	2.043	4	116.8210	4.174	4	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CCHO)(CCC)(OH)(H)	C(CCC)(H)3	117.4905	0.194	2	117.4905	0.038	2	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CC[3]HH)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CC[3]HH)(CCC)(OH)(H)	C(CCC)(H)3	115.0140	0.000	1	115.0140	0.000	1	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CC[5]HH)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CC[5]HH)(CCC)(OH)(H)	C(CCC)(H)3	112.6958	0.724	12	112.6958	0.524	12	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CCH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CCH)	C(CC[6]HH)(CCC)(OH)(H)	C(CCC)(H)3	116.2170	0.000	1	116.2170	0.000	1	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CCC)(H)3	118.3390	0.000	1	118.3390	0.000	1	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CHH)	C(CCCH)(CCC)(OH)(H)	C(CCC)(H)3	116.3700	0.000	1	116.3700	0.000	1	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CCC)(H)3	116.3790	1.646	3	116.3790	2.711	3	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CCHO)(CH3)(CHH)	C(CCHO)(CCC)(OSi)(H)	C(CCC)(H)3	C(CCHO)(CH3)(CHH)	C(CCHO)(CCC)(OSi)(H)	C(CCC)(H)3	119.0670	0.000	1	119.0670	0.000	1	115.2309	4.920	36	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HO)(CH3)(CCH)	C(C[5]C[5]2O)(CCC)(OH)(H)	C(CCC)(H)3	C(CC[5]HO)(CH3)(CCH)	C(C[5]C[5]2O)(CCC)(OH)(H)	C(CCC)(H)3	112.9365	0.141	2	112.9365	0.020	2	114.1163	4.186	3	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]HO)(CH3)(CHI)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CCC)(H)3	C(CC[5]HO)(CH3)(CHI)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CCC)(H)3	116.4760	0.000	1	116.4760	0.000	1	114.1163	4.186	3	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-3:H-1:H-1:H-1:	C(CC[6]HO)(CH3)(CCH)	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CCC)(H)3	C(CC[6]HO)(CH3)(CCH)	C(C[6]C[6]2H)(CCC)(OSi)(H)	C(CCC)(H)3	117.2540	1.720	2	117.2540	2.957	2	117.2540	2.957	2	115.2481	4.886	41	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:H-1:H-1:	C(CCHO)(CHHO)(CHH)	C(CCHO)(CCC)(OH)(H)	C(CCC)(OC)(H)2	C(CCHO)(CHHO)(CHH)	C(CCHO)(CCC)(OH)(H)	C(CCC)(OC)(H)2	115.6410	0.000	1	115.6410	0.000	1	115.6410	0.000	1	115.5970	0.004	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	3:2:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-3:O-2:H-1:H-1:	C(CC[5]HO)(CHHO)(CCH)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CCC)(OH)(H)2	C(CC[5]HO)(CHHO)(CCH)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C(CCC)(OH)(H)2	115.5530	0.000	1	115.5530	0.000	1	115.5530	0.000	1	115.5970	0.004	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CH3)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CCCH)(CCC)(OC)(H)	C(CH3)(CCC)(H)2	116.9850	0.935	2	116.9850	0.874	2	116.2682	1.391	9	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CHHO)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CHHO)(CCC)(H)2	116.2060	0.000	1	116.2060	0.000	1	116.2682	1.391	9	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OC)(H)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OC)(H)	C(CCHH)(CCC)(H)2	115.9670	1.967	2	115.9670	3.870	2	116.2682	1.391	9	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OO)(H)	C(CCHH)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OO)(H)	C(CCHH)(CCC)(H)2	116.4950	0.000	1	116.4950	0.000	1	116.2682	1.391	9	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OO)(H)	C(CCHO)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[5]HH)(CCC)(OO)(H)	C(CCHO)(CCC)(H)2	114.3740	0.000	1	114.3740	0.000	1	116.2682	1.391	9	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CC[6]HH)(CCC)(H)2	C(CCHH)(CCHO)(CHH)	C(CC[6]HH)(CCC)(OH)(H)	C(CC[6]HH)(CCC)(H)2	116.7175	1.061	2	116.7175	1.127	2	116.2682	1.391	9	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C[5,5]-4:C-3:O-2:H-1:	S-4:C-3:H-1:H-1:	C(CC[5,5]HO)(CHHS)(CCH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C(SC[6a]OO)(CCC)(H)2	C(CC[5,5]HO)(CHHS)(CCH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C(SC[6a]OO)(CCC)(H)2	118.4680	0.000	1	118.4680	0.000	1	118.4680	0.000	1	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CC[5]HO)(CCHH)(CHH)	C(C[5]C[5]2H)(CCC)(OH)(H)	C(CC[3]HH)(CCC)(H)2	C(CC[5]HO)(CCHH)(CHH)	C(C[5]C[5]2H)(CCC)(OH)(H)	C(CC[3]HH)(CCC)(H)2	114.4597	0.306	4	114.4597	0.094	4	114.4597	0.094	4	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(C[5]C[5]2O)(CCC)(H)2	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(C[5]C[5]2O)(CCC)(H)2	118.8885	0.535	2	118.8885	0.287	2	118.8885	0.287	2	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:1:1:	C-4:C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HO)(CCHH)(CHH)	C(C[6]C[6]2H)(CCC)(OH)(H)	C(CH3)(CCC)(H)2	C(CC[6]HO)(CCHH)(CHH)	C(C[6]C[6]2H)(CCC)(OH)(H)	C(CH3)(CCC)(H)2	116.6480	0.000	1	116.6480	0.000	1	116.6480	0.000	1	116.3027	2.717	17	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:2:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCHO)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCHO)(CCC)(OC)(H)	114.4102	2.833	10	114.4102	8.026	10	114.7066	8.190	11	114.7066	8.190	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:3:2:1:	C-4:C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:O-2:H-1:	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CC[3]HH)(CCC)(OC)(H)	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CC[3]HH)(CCC)(OC)(H)	117.6710	0.000	1	117.6710	0.000	1	114.7066	8.190	11	114.7066	8.190	11	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHO)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)2(CCC)(H)	C(CCCH)(CCHO)(CCH)	C(CCHH)(CCC)(OC)(H)	C(CCHH)2(CCC)(H)	116.7150	0.000	1	116.7150	0.000	1	114.9817	2.302	3	114.9817	2.302	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHO)(CHH)	C(CCCH)(CCC)(OSi)(H)	C(CCHO)(CH3)(CCC)(H)	C(CCCH)(CCHO)(CHH)	C(CCCH)(CCC)(OSi)(H)	C(CCHO)(CH3)(CCC)(H)	114.3350	0.000	1	114.3350	0.000	1	114.9817	2.302	3	114.9817	2.302	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:2:1:	4:4:3:1:	C-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:C-4:C-3:H-1:	C(CCCH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CH3)2(CCC)(H)	C(CCCH)(CCHO)(CHH)	C(CCHH)(CCC)(OH)(H)	C(CH3)2(CCC)(H)	113.8950	0.000	1	113.8950	0.000	1	114.9817	2.302	3	114.9817	2.302	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CCC)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CCC)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCC)(H)3	115.8305	2.164	2	115.8305	4.685	2	116.6670	2.420	6	117.7296	5.601	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHH)(CCC)(CCH)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CCHH)(CCC)(CCH)(H)	C(CCC)(H)3	116.5820	0.000	1	116.5820	0.000	1	116.6670	2.420	6	117.7296	5.601	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCC)(CCH)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCC)(CCH)(H)	C(CCC)(H)3	118.5580	0.000	1	118.5580	0.000	1	116.6670	2.420	6	117.7296	5.601	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(CCC)(H)3	116.6005	1.556	2	116.6005	2.422	2	116.6670	2.420	6	117.7296	5.601	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5]2H)(CH3)(CHH)	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C(CCC)(H)3	C(CC[5]2H)(CH3)(CHH)	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C(CCC)(H)3	120.8670	0.000	1	120.8670	0.000	1	120.8670	0.000	1	117.7296	5.601	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:1:	3:1:1:1:	C-4:C-4:C-3:	C[5]-4:C[5a]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[5a]C[5]H)(CH3)(CHH)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C(CCC)(H)3	C(CC[5a]C[5]H)(CH3)(CHH)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C(CCC)(H)3	120.9680	0.000	1	120.9680	0.000	1	120.9680	0.000	1	117.7296	5.601	8	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:1:	3:3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:H-1:	C-3:C-3:H-1:H-1:	C(CCCH)(CCHH)(CCH)	C(CH3)(CCC)(CCH)(H)	C(CCC)2(H)2	C(CCCH)(CCHH)(CCH)	C(CH3)(CCC)(CCH)(H)	C(CCC)2(H)2	113.1530	0.000	1	113.1530	0.000	1	113.1530	0.000	1	113.1530	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:2:	3:2:1:1:	C-4:C-4:C-3:	C[5]-4:C-3:C-3:O-2:	C-3:O-2:H-1:H-1:	C(CC[5]CO)(CHHO)(CHH)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C(CCC)(OH)(H)2	C(CC[5]CO)(CHHO)(CHH)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C(CCC)(OH)(H)2	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:3:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:H-1:	C(CCHH)(CC3)(CCH)	C(CC[6a]CH)(CCC)(COO)2	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CCH)	C(CC[6a]CH)(CCC)(COO)2	C(CCHH)(CCC)(H)2	114.5740	0.000	1	114.5740	0.000	1	115.5483	0.717	3	115.5483	0.717	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:3:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:H-1:	C(CCHH)(CC3)(CHH)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CHH)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCHH)(CCC)(H)2	116.1030	0.000	1	116.1030	0.000	1	115.5483	0.717	3	115.5483	0.717	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:3:3:3:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:H-1:	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(COO)2	C(CCHH)(CCC)(H)2	C(CCHH)(CC3)(CHI)	C(CCHH)(CCC)(COO)2	C(CCHH)(CCC)(H)2	115.9680	0.000	1	115.9680	0.000	1	115.5483	0.717	3	115.5483	0.717	3	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CCH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)3	116.2510	0.976	4	116.2510	0.953	4	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CCH)	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CCH)	C(CC[6a]HO)(CH3)(CCC)(H)	C(CCC)(H)3	116.4780	0.112	2	116.4780	0.012	2	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCCH)(CCHO)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CCCH)(CCHO)(CCC)(H)	C(CCC)(H)3	118.6980	0.000	1	118.6980	0.000	1	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CCHH)(CH3)(CCC)(H)	C(CCC)(H)3	116.9345	1.276	4	116.9345	1.628	4	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CCHH)2(CCC)(H)	C(CCC)(H)3	115.9882	3.237	4	115.9882	10.476	4	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CCC)(H)3	116.1720	0.000	1	116.1720	0.000	1	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[3,5]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	117.2637	2.343	3	117.2637	5.491	3	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[5]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	116.9300	0.000	1	116.9300	0.000	1	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5]HO)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[5]HO)(CCHH)(CCC)(H)	C(CCC)(H)3	118.0540	0.000	1	118.0540	0.000	1	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	117.8158	0.610	5	117.8158	0.373	5	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[5a]HO)(CCHH)(CCC)(H)	C(CCC)(H)3	116.9876	0.913	5	116.9876	0.834	5	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[6,6]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	118.3850	0.000	1	118.3850	0.000	1	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHH)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHH)	C(CC[6]HH)(CCHH)(CCC)(H)	C(CCC)(H)3	119.2620	0.000	1	119.2620	0.000	1	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(CCCH)(CH3)(CHS)	C(CCCH)(CCHN)(CCC)(H)	C(CCC)(H)3	C(CCCH)(CH3)(CHS)	C(CCCH)(CCHN)(CCC)(H)	C(CCC)(H)3	117.9740	0.000	1	117.9740	0.000	1	117.0863	2.359	34	117.0863	2.359	34	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	3:2:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(CCCH)(CHHO)(CHH)	C(CC[3]HO)(CHHS)(CCC)(H)	C(CCC)(OSi)(H)2	C(CCCH)(CHHO)(CHH)	C(CC[3]HO)(CHHS)(CCC)(H)	C(CCC)(OSi)(H)2	113.2405	0.040	2	113.2405	0.002	2	113.2405	0.002	2	113.2405	0.002	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CCH)	C(CC[5]HH)(CH3)(CCC)(H)	C(CCHH)(CCC)(H)2	114.0205	0.814	4	114.0205	0.663	4	115.7166	7.563	7	115.7166	7.563	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CH3)(CCC)(H)2	C(CCCH)(CCHH)(CHH)	C(CCHO)(CH3)(CCC)(H)	C(CH3)(CCC)(H)2	114.7050	0.000	1	114.7050	0.000	1	115.7166	7.563	7	115.7166	7.563	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCHN)(CCC)(H)	C(CCHH)(CCC)(H)2	C(CCCH)(CCHH)(CHS)	C(CCHH)(CCHN)(CCC)(H)	C(CCHH)(CCC)(H)2	119.6145	0.685	2	119.6145	0.469	2	115.7166	7.563	7	115.7166	7.563	7	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:1:	4:4:4:3:	C-4:C-4:C-3:	C-4:C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CCCH)(CC3)(CCC)	C(CH3)2(CCC)(H)	C(CH3)3(CCC)	C(CCCH)(CC3)(CCC)	C(CH3)2(CCC)(H)	C(CH3)3(CCC)	117.1865	0.134	2	117.1865	0.018	2	117.1865	0.018	2	117.1865	0.018	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(CCH)	C(CCHN)(CH3)(CCC)(OH)	C(CCC)(H)3	C(CCCO)(CH3)(CCH)	C(CCHN)(CH3)(CCC)(OH)	C(CCC)(H)3	116.2500	0.000	2	116.2500	0.000	2	116.7214	0.506	5	116.7950	1.033	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(CCH)	C(CC[3]HO)(CH3)(CCC)(OH)	C(CCC)(H)3	C(CCCO)(CH3)(CCH)	C(CC[3]HO)(CH3)(CCC)(OH)	C(CCC)(H)3	117.0520	0.000	1	117.0520	0.000	1	116.7214	0.506	5	116.7950	1.033	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(CHH)	C(CCCN)(CH3)(CCC)(OH)	C(CCC)(H)3	C(CCCO)(CH3)(CHH)	C(CCCN)(CH3)(CCC)(OH)	C(CCC)(H)3	117.8290	0.000	1	117.8290	0.000	1	116.7214	0.506	5	116.7950	1.033	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CCCO)(CH3)(CHH)	C(CCHH)2(CCC)(OH)	C(CCC)(H)3	C(CCCO)(CH3)(CHH)	C(CCHH)2(CCC)(OH)	C(CCC)(H)3	116.2260	0.000	1	116.2260	0.000	1	116.7214	0.506	5	116.7950	1.033	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:2:	3:1:1:1:	C-4:C-4:C-3:	C[6]-4:C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(CC[6]CO)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C(CCC)(H)3	C(CC[6]CO)(CH3)(CHH)	C(C[6]C[6]O[6]H)(CH3)(CCC)(OH)	C(CCC)(H)3	116.8870	1.435	4	116.8870	2.058	4	116.8870	2.058	4	116.7950	1.033	9	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:3:2:	4:3:1:1:	C-4:C-4:C-3:	C-4:C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C(CCCO)(CCHH)(CCH)	C(CHHO)(CH3)(CCC)(OH)	C(CCHO)(CCC)(H)2	C(CCCO)(CCHH)(CCH)	C(CHHO)(CH3)(CCC)(OH)	C(CCHO)(CCC)(H)2	117.4280	0.000	1	117.4280	0.000	1	117.4280	0.000	1	117.4280	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:4:3:	3:1:1:1:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC3)(CH3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CCC)(H)3	C(CC3)(CH3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCC)	C(CCC)(H)3	117.9510	0.000	1	117.9510	0.000	1	117.9510	0.000	1	117.9510	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:4:3:	4:4:4:3:	C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(CCH)	C(CH3)3(CCC)	C(CH3)3(CCC)	C(CC3)2(CCH)	C(CH3)3(CCC)	C(CH3)3(CCC)	121.8480	0.000	1	121.8480	0.000	1	121.8480	0.000	1	125.2790	23.544	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:3:	4:4:4:3:	4:4:4:3:	C-4:C-4:N-3:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:C-3:	C(CC3)2(NHH)	C(CC[5]CC)(CH3)2(CCN)	C(CH3)3(CCN)	C(CC3)2(NHH)	C(CC[5]CC)(CH3)2(CCN)	C(CH3)3(CCN)	128.7100	0.000	1	128.7100	0.000	1	128.7100	0.000	1	125.2790	23.544	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	2:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	O-2:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CHHO)(CH3)	C(OC[6a])(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CHHO)(CH3)	C(OC[6a])(CCC)(H)2	C(CCC)(H)3	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	2:3:1:1:	4:3:1:1:	C-4:C-4:C-4:	O-2:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CCHH)(CHHO)(CH3)	C(OC[6a])(CCC)(H)2	C(CH3)(CCC)(H)2	C(CCHH)(CHHO)(CH3)	C(OC[6a])(CCC)(H)2	C(CH3)(CCC)(H)2	109.3610	0.000	1	109.3610	0.000	1	109.3610	0.000	1	109.3610	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CAlHH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CAlHH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	109.3580	0.000	1	109.3580	0.000	1	110.7996	36.697	37	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CCCN)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	107.2060	0.000	1	107.2060	0.000	1	110.7996	36.697	37	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	C(CCHH)(CH3)2	C(CCC)(H)3	C(CCC)(H)3	112.1508	5.234	5	112.1508	27.395	5	110.7996	36.697	37	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CH3)3	C(CCC)(H)3	C(CCC)(H)3	C(CH3)3	C(CCC)(H)3	C(CCC)(H)3	110.7422	6.399	30	110.7422	40.942	30	110.7996	36.697	37	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]2U)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5]2U)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	123.0820	0.000	1	123.0820	0.000	1	116.2650	92.943	2	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	C(C[5]C[5]P[5]H)(CH3)2	C(CC[5]C)(H)3	C(CC[5]C)(H)3	109.4480	0.000	1	109.4480	0.000	1	116.2650	92.943	2	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	C[6]-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[6]C[6]2H)(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	C(C[6]C[6]2H)(CH3)2	C(CC[6]C)(H)3	C(CC[6]C)(H)3	121.5600	0.520	3	121.5600	0.270	3	121.5600	0.270	3	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	N-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NCHH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NCHH)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	111.7190	1.421	2	111.7190	2.020	2	117.7940	31.384	5	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	N-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(NFeOO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	C(NFeOO)(CH3)2	C(CCN)(H)3	C(CCN)(H)3	121.8440	0.499	3	121.8440	0.249	3	117.7940	31.384	5	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(PCCW)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(PCCW)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	109.3780	0.259	2	109.3780	0.067	2	110.7671	19.256	14	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(PC[6a]3)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(PC[6a]3)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	114.4515	0.457	2	114.4515	0.209	2	110.7671	19.256	14	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(PFeCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(PFeCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	113.1890	0.000	1	113.1890	0.000	1	110.7671	19.256	14	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(PMoCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(PMoCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	118.4260	0.000	1	118.4260	0.000	1	110.7671	19.256	14	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(POsCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(POsCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	106.6843	0.924	3	106.6843	0.854	3	110.7671	19.256	14	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(PPdCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(PPdCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	112.8690	0.000	1	112.8690	0.000	1	110.7671	19.256	14	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(PPtCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	C(PPtCC)(CH3)2	C(CCP)(H)3	C(CCP)(H)3	109.6360	5.576	4	109.6360	31.091	4	110.7671	19.256	14	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(SiC3)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	C(SiC3)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	113.5660	0.000	1	113.5660	0.000	1	112.6213	13.716	4	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(SiCCO)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	C(SiCCO)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	110.4680	4.436	2	110.4680	19.682	2	112.6213	13.716	4	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:1:1:1:	3:1:1:1:	Si-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(SiGe[3,6]CC)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	C(SiGe[3,6]CC)(CH3)2	C(CSiC)(H)3	C(CSiC)(H)3	115.9830	0.000	1	115.9830	0.000	1	112.6213	13.716	4	112.1075	37.272	65	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:2:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:Se-2:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSeHH)2(CH3)	C(CCC)(SeC)(H)2	C(CCC)(H)3	C(CSeHH)2(CH3)	C(CCC)(SeC)(H)2	C(CCC)(H)3	114.0980	0.000	1	114.0980	0.000	1	114.0980	0.000	1	114.0980	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(CCHN)(CH3)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)3	C(CC[6a]HH)(CCHN)(CH3)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(H)3	112.7920	0.000	1	112.7920	0.000	1	112.7920	0.000	1	110.2080	13.354	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	Se-3:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CSeHH)2(CH3)	C(SeBiC)(CCC)(H)2	C(CCC)(H)3	C(CSeHH)2(CH3)	C(SeBiC)(CCC)(H)2	C(CCC)(H)3	107.6240	0.000	1	107.6240	0.000	1	107.6240	0.000	1	110.2080	13.354	2	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:3:1:1:	3:2:1:1:	C-4:C-4:C-4:	Se-3:C-3:H-1:H-1:	C-3:Se-2:H-1:H-1:	C(CSeHH)2(CH3)	C(SeBiC)(CCC)(H)2	C(CCC)(SeC)(H)2	C(CSeHH)2(CH3)	C(SeBiC)(CCC)(H)2	C(CCC)(SeC)(H)2	112.8980	0.000	1	112.8980	0.000	1	112.8980	0.000	1	112.8980	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:3:1:1:	3:3:3:1:	C-4:C-4:C-4:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:N-3:H-1:	C(CC[6a]HH)(CCHN)(CH3)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(COO)(NHS)(H)	110.8820	0.000	1	110.8820	0.000	1	110.8820	0.000	1	110.8820	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:3:3:1:	3:1:1:1:	C-4:C-4:C-4:	C-3:C-3:N-3:H-1:	C-3:H-1:H-1:H-1:	C(CC[6a]HH)(CCHN)(CH3)	C(CCC)(COO)(NHS)(H)	C(CCC)(H)3	C(CC[6a]HH)(CCHN)(CH3)	C(CCC)(COO)(NHS)(H)	C(CCC)(H)3	110.4430	0.000	1	110.4430	0.000	1	110.4430	0.000	1	110.4430	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:4:1:1:	3:1:1:1:	C[5]-4:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)	C(CC[5]C)(CCHH)(H)2	C(CC[5]C)(H)3	110.4090	0.000	1	110.4090	0.000	1	110.4090	0.000	1	110.4090	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	3:4:1:1:	3:4:1:1:	C[5]-4:C-4:C-4:	C-3:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)2	C(CC[5]C)(CH3)(H)2	C(CC[5]C)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)2	C(CC[5]C)(CH3)(H)2	C(CC[5]C)(CH3)(H)2	115.7450	0.000	1	115.7450	0.000	1	115.7450	0.000	1	115.7450	0.000	1	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)2	C(CCHH)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)2	C(CCHH)(CCC)(H)2	C(CCC)(H)3	111.4613	0.710	4	111.4613	0.504	4	110.1734	83.765	12	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)2	C(CCHN)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)2	C(CCHN)(CCC)(H)2	C(CCC)(H)3	109.3280	7.850	2	109.3280	61.627	2	110.1734	83.765	12	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)2	C(CCHO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)2	C(CCHO)(CCC)(H)2	C(CCC)(H)3	117.7420	6.162	2	117.7420	37.967	2	110.1734	83.765	12	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)2	C(CHHO)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CH3)2	C(CHHO)(CCC)(H)2	C(CCC)(H)3	94.9152	12.581	2	94.9152	158.271	2	110.1734	83.765	12	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CHHO)(CH3)	C(CH3)(CCC)(H)2	C(CCC)(H)3	C(CCHH)(CHHO)(CH3)	C(CH3)(CCC)(H)2	C(CCC)(H)3	114.9580	0.000	1	114.9580	0.000	1	110.1734	83.765	12	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CZrOO)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(CCC)(H)3	C(CZrOO)(CCHH)(CH3)	C(CC3)(CCC)(H)2	C(CCC)(H)3	117.3070	0.000	1	117.3070	0.000	1	110.1734	83.765	12	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NH3)	C(CH3)(CCN)(H)2	C(CCN)(H)3	C(CCHH)(CH3)(NH3)	C(CH3)(CCN)(H)2	C(CCN)(H)3	114.0250	0.000	1	114.0250	0.000	1	114.0250	0.000	1	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-4:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(NH3)	C(NH3)(CCN)(H)2	C(CCN)(H)3	C(CHHN)(CH3)(NH3)	C(NH3)(CCN)(H)2	C(CCN)(H)3	121.2290	0.000	1	121.2290	0.000	1	121.2290	0.000	1	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:3:1:1:	3:1:1:1:	C[4]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CH3)	C(CC[6]HH)(CC[4]C)(H)2	C(CC[4]C)(H)3	C(C[4]C[4]2H)(CCHH)(CH3)	C(CC[6]HH)(CC[4]C)(H)2	C(CC[4]C)(H)3	120.2790	0.000	1	120.2790	0.000	1	120.2790	0.000	1	111.8409	79.921	15	116.6961	10.201	4642	116.6961	10.201	4642
930	490	490	0:SP2_SP3_SP3	C	C	C	4:4:4:	4:4:3:3:	3:1:1:1:	C-4:C-4:C-4:	C-4:C-4:C-3:N-3:	C-3:H-1:H-1:H-1:	C(CCCN)(CH3)2	C(CH3)2(CCC)(NCO)	C(CCC)(H)3	C(CCCN)(CH3)2	C(CH3)2(CCC)(NCO)	C(CCC)(H)3	112.6475	5.126	2	112.6475	26.274	2	112.6475	26.274	2	112.6475	26.274	2	116.6961	10.201	4642	116.6961	10.201	4642