930	762	952	0:SP2_SP2_SP3	C	C[6]	S	3:4:1:	2:3:3:	3:3:1:1:	C[6]-3:S-4:H-1:	S[6]-2:N[6]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[6]N[6]S[6])(SC[6a]OO)(H)	C[6](S[6]C[6,6a])(N[6]C[6]S)(CHS)	S(C[6a]C[6a]2)(CC[6]H)(O)2	C(C[6]N[6]S[6])(SC[6a]OO)(H)	C[6](S[6]C[6,6a])(N[6]C[6]S)(CHS){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6]H)(O)2	131.3660	0.000	1	131.3660	0.000	1	131.3660	0.000	1	131.3660	0.000	1	127.2055	14.851	4	127.2055	14.851	4
930	762	952	0:SP2_SP2_SP3	C	C[6]	S	3:4:1:	3:4:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[5a,6]-3:C[6]-4:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CHS)	S(C[6a]C[6a]2)(CC[6]H)(O)2	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CHS){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]H)(O)2	128.2940	0.000	1	128.2940	0.000	1	127.6765	0.763	2	127.6765	0.763	2	127.2055	14.851	4	127.2055	14.851	4
930	762	952	0:SP2_SP2_SP3	C	C[6]	S	3:4:1:	3:4:3:	3:3:1:1:	C[6]-3:S-4:H-1:	C[5a,6]-3:C[6]-4:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CHS)	S(C[6a]C[6a]2)(CC[6]H)(O)2	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CHS){2|C<3>,2|H<1>,2|N<3>}	S(C[6a]C[6a]2)(CC[6]H)(O)2	127.0590	0.000	1	127.0590	0.000	1	127.6765	0.763	2	127.6765	0.763	2	127.2055	14.851	4	127.2055	14.851	4
930	762	952	0:SP2_SP2_SP3	C	C[6]	S	3:4:3:	4:4:3:	3:3:1:1:	C[6]-3:S-4:C-3:	C[6]-4:C[6]-4:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[6]C[6]2)(SC[6a]OO)(CCP)	C[6](C[6]C[6]HH)2(CCS)	S(C[6a]C[6a]2)(CC[6]C)(O)2	C(C[6]C[6]2)(SC[6a]OO)(CCP)	C[6](C[6]C[6]HH)2(CCS){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(CC[6]C)(O)2	122.1030	0.000	1	122.1030	0.000	1	122.1030	0.000	1	122.1030	0.000	1	127.2055	14.851	4	127.2055	14.851	4
930	762	956	0:SP2_SP2_SP2	C	C[6,6]	N	3:3:1:	4:3:3:	3:4:4:	C[6,6]-3:N-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:C-4:	C(C[6,6]C[3x6]C[6,6])(NCC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]H)(CNO)	N(CC[6,6]O)(CCCH)2	C(C[6,6]C[3x6]C[6,6])(NCC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]H)(CNO){1|H<1>,4|C<3>}	N(CC[6,6]O)(CCCH)2	118.4900	0.000	1	118.4900	0.000	1	118.4900	0.000	1	118.4900	0.000	1	118.4900	0.000	1	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:2:3:	3:3:3:	3:1:1:	C[6]-3:N-2:N-3:	C[6]-3:N[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[5])(NHH)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[5])(NHH)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	117.7620	0.000	1	117.7620	0.000	1	117.7620	0.000	1	117.7620	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	2:3:3:	3:1:1:	C[6]-3:N-3:O-1:	N[6]-2:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(H)2	115.8540	0.000	1	115.5075	0.240	2	115.5075	0.240	2	115.5075	0.240	2	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	2:3:3:	3:1:1:	C[6]-3:N-3:O-1:	N[6]-2:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(O)	C[6](N[6]C[6,6a])(C[6]N[6]H)(CNO){1|Pt<4>,2|C<3>}	N(CC[6]O)(H)2	115.1610	0.000	1	115.5075	0.240	2	115.5075	0.240	2	115.5075	0.240	2	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	C-3:O-1:O-1:	C(C[6]C[6,6a]O[6])(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CHN)	N(CC[6]H)(O)2	C(C[6]C[6,6a]O[6])(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CHN){1|H<1>,4|C<3>}	N(CC[6]H)(O)2	127.2940	0.000	1	127.2940	0.000	1	127.2940	0.000	1	118.3549	17.607	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:O-1:	C[5a,6]-3:N[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6])(CNO)	N(CC[6]O)(H)2	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6])(CNO){1|C<3>,2|C<4>,2|N<3>}	N(CC[6]O)(H)2	114.0200	0.000	1	114.0200	0.000	1	114.0200	0.000	1	118.3549	17.607	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(H)2	117.7640	0.000	1	117.7640	0.000	1	118.2000	0.380	2	118.3549	17.607	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]N[6]H)(C[6]C[6])(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]N[6]H)(C[6]C[6])(CNO){1|C<3>,1|H<1>}	N(CC[6]O)(H)2	118.6360	0.000	1	118.6360	0.000	1	118.2000	0.380	2	118.3549	17.607	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO){1|Au<2>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.3910	0.000	1	116.9233	0.182	3	116.9233	0.182	3	118.3549	17.607	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO){1|Zn<4>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	116.6895	0.190	2	116.9233	0.182	3	116.9233	0.182	3	118.3549	17.607	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:2:1:	C[6]-3:N-3:O-1:	C[6]-3:O[6]-2:C-3:	C-3:O-2:H-1:	C(C[6]C[6]O[6])(NHO)(O)	C[6](C[6]C[6]C)(O[6]C[6])(CNO)	N(CC[6]O)(OC)(H)	C(C[6]C[6]O[6])(NHO)(O)	C[6](C[6]C[6]C)(O[6]C[6])(CNO){1|O<2>,2|C<4>,2|H<1>}	N(CC[6]O)(OC)(H)	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]N[6]H)(N[6]C[6])(CNO){1|Zn<4>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	111.1757	1.816	4	111.1757	3.298	4	111.1757	3.298	4	113.1270	7.757	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]O[6]C)(S[6]C[6])(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]O[6]C)(S[6]C[6])(CNO){1|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.7287	0.745	3	115.7287	0.555	3	115.7287	0.555	3	113.1270	7.757	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-2:C-3:	C-3:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]O)(N[6]C[6])(CNO)	N(CC[6]O)(CH3)2	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]O)(N[6]C[6])(CNO){1|C<4>,1|N<3>}	N(CC[6]O)(CH3)2	119.3280	0.000	1	119.3280	0.000	1	119.3280	0.000	1	119.3280	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:O[6]-2:C-3:	C-4:C-3:H-1:	C(C[6]C[6]O[6])(NCH)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]O[6])(NCH)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CNO){1|H<1>,2|C<3>,2|C<4>}	N(CC[6a]HH)(CC[6]O)(H)	114.7450	0.000	1	114.7450	0.000	1	114.7450	0.000	1	117.1329	1.455	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-2:C-3:	C-4:C-3:H-1:	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]S[6]C)(S[6]C[6])(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]S[6]C)(S[6]C[6])(CNO){2|C<3>}	N(CC[6a]HH)(CC[6]O)(H)	117.8022	0.591	6	117.8022	0.349	6	117.8022	0.349	6	117.1329	1.455	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	4:3:1:	C[6]-3:N-3:S-1:	C[6]-3:O[6]-2:C-3:	C-4:C-3:H-1:	C(C[6]C[6]O[6])(NCH)(S)	C[6](C[6]C[6]O)(O[6]C[6])(CNS)	N(CC[6a]HH)(CC[6]S)(H)	C(C[6]C[6]O[6])(NCH)(S)	C[6](C[6]C[6]O)(O[6]C[6])(CNS){1|C<3>,1|H<1>,1|S<1>}	N(CC[6a]HH)(CC[6]S)(H)	116.3190	0.427	2	116.3190	0.182	2	116.3190	0.182	2	117.1329	1.455	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:2:3:	4:4:3:	C[6]-3:N-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	S-4:S-4:C-3:	C(C[6]C[6,6a]O[6])(NSS)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CHN)	N(SC[6a]OO)2(CC[6]H)	C(C[6]C[6,6a]O[6])(NSS)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CHN){1|H<1>,1|N<2>,3|C<3>}	N(SC[6a]OO)2(CC[6]H)	121.3410	0.000	1	121.3410	0.000	1	121.3410	0.000	1	121.3410	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(H)	C[6](C[6]O[6]O)2(CHN)	N(CC[6]H)(H)2	C(C[6]C[6]2)(NHH)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(CC[6]H)(H)2	128.3680	0.000	1	128.3680	0.000	1	128.3680	0.000	1	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:N-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	119.0380	0.000	1	119.0380	0.000	1	119.0185	0.001	2	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:N-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)2(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)2(CNN){1|N<3>,2|H<1>}	N(CC[6]N)(H)2	118.9990	0.000	1	118.9990	0.000	1	119.0185	0.001	2	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[5a,6]-3:N[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[5a,6]N[6])(NHH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CNO){1|C<3>,1|N<2>,1|N<3>,2|C<4>}	N(CC[6]O)(H)2	114.4330	0.000	1	114.4330	0.000	1	114.4330	0.000	1	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:D-1:D-1:	C(C[6]C[6]2)(NDD)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(D)2	C(C[6]C[6]2)(NDD)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(D)2	117.0340	0.137	2	117.0340	0.019	2	117.0340	0.019	2	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO){1|C<3>,1|C<4>,1|H<1>,1|N<4>,1|O<2>}	N(CC[6]O)(H)2	117.9730	0.571	2	117.9730	0.326	2	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO){2|C<3>}	N(CC[6]O)(H)2	118.2482	0.437	4	118.2482	0.191	4	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(H)2	117.3380	0.700	19	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	117.6606	0.806	17	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cd<6>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	118.3100	0.472	2	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.6924	0.459	22	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.2010	0.497	4	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<8>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.9350	0.000	1	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(H)2	116.9420	0.000	1	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Mn<6>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	118.3037	0.369	3	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ni<6>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.7516	0.574	9	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Pd<4>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.5785	1.298	2	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Pt<4>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.2420	0.658	4	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ru<6>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.2130	0.350	4	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<6>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	117.2020	0.000	1	117.5735	0.426	89	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	118.3950	0.000	1	117.4212	0.721	55	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(H)2	117.4031	0.846	54	117.4212	0.721	55	117.5410	0.541	150	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	116.7393	0.828	3	116.7393	0.686	3	116.7393	0.686	3	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNS)	N(CC[6]S)(H)2	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNS){2|C<3>}	N(CC[6]S)(H)2	116.1350	0.000	1	116.1350	0.000	1	115.5412	0.679	23	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNS)	N(CC[6]S)(H)2	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNS){1|C<3>,2|H<1>}	N(CC[6]S)(H)2	116.2635	0.043	2	116.2635	0.002	2	115.5412	0.679	23	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS)	N(CC[6]S)(H)2	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS){1|N<3>,2|H<1>}	N(CC[6]S)(H)2	115.5289	0.905	16	115.4392	0.701	20	115.5412	0.679	23	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:1:1:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS)	N(CC[6]S)(H)2	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS){3|N<3>}	N(CC[6]S)(H)2	115.0805	0.370	4	115.4392	0.701	20	115.5412	0.679	23	117.3281	1.737	182	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:2:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-2:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(NC)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(NC)(H)	112.6970	0.000	1	112.6970	0.000	1	115.8438	1.418	20	115.6787	1.573	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:2:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-2:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(NC)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(NC)(H)	116.5635	0.296	2	116.5635	0.088	2	115.8438	1.418	20	115.6787	1.573	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:2:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-2:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(NC)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(NC)(H)	115.9442	0.992	17	115.9442	0.984	17	115.8438	1.418	20	115.6787	1.573	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:2:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:O-2:H-1:	C(C[6]C[6]2)(NHO)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(OH)(H)	C(C[6]C[6]2)(NHO)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(OH)(H)	114.2480	0.000	1	114.2480	0.000	1	114.2480	0.000	1	115.6787	1.573	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:2:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:N-2:H-1:	C(C[6]C[6]N[6])(NHN)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(CC[6]O)(NC)(H)	C(C[6]C[6]N[6])(NHN)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(CC[6]O)(NC)(H)	113.8080	0.000	1	113.8080	0.000	1	113.8080	0.000	1	115.6787	1.573	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){1|Si<4>,1|H<1>,3|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	125.5310	0.000	1	124.9367	0.636	3	123.6502	1.040	44	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	124.6395	0.862	2	124.9367	0.636	3	123.6502	1.040	44	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){1|H<1>,1|O<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	124.3860	0.134	2	123.5713	1.054	37	123.6502	1.040	44	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.5236	1.068	33	123.5713	1.054	37	123.6502	1.040	44	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|O<2>,3|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.5425	0.101	2	123.5713	1.054	37	123.6502	1.040	44	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(C[6a]C[6a]N[6a])(CC[6]H)(H)	123.4160	0.178	4	123.4160	0.032	4	123.6502	1.040	44	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(NHN)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN)	N(CC[6]H)(NCP)(H)	C(C[6]C[6]2)(NHN)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN){2|C<3>}	N(CC[6]H)(NCP)(H)	123.7480	0.000	1	123.7480	0.000	1	123.7480	0.000	1	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[5a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN)	N(C[5a]C[5a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[5a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN){2|C<3>}	N(C[5a]C[5a]2)(CC[6]H)(H)	122.0970	0.000	1	122.0970	0.000	1	125.7168	4.342	9	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[5a]H)(H)	C[6](C[6]O[6]O)2(CHN)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[5a]H)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	126.1693	1.690	8	126.1693	2.856	8	125.7168	4.342	9	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CHN){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	122.8960	0.935	3	122.8960	0.875	3	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN){2|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	126.4850	0.000	1	126.4850	0.000	1	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(C[6a]C[6a]2)(CC[6]H)(H)	121.1200	0.000	1	121.1200	0.000	1	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Br<1>,1|C<3>,1|C<4>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	122.5590	1.147	2	122.9565	1.236	8	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	123.5045	1.739	2	122.9565	1.236	8	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	121.7780	0.000	1	122.9565	1.236	8	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	124.3290	0.000	1	122.9565	1.236	8	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){2|Br<1>,1|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	122.6800	0.000	1	122.9565	1.236	8	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){2|Cl<1>,1|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	122.7380	0.000	1	122.9565	1.236	8	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Br<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]H)(H)	122.2523	0.425	3	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Br<1>,1|C<3>,1|O<2>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.0650	0.000	1	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]H)(H)	122.8620	0.532	3	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|C<4>,1|O<2>}	N(C[6a]C[6a]2)(CC[6]H)(H)	124.8810	0.000	1	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	122.3100	1.834	2	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(C[6a]C[6a]2)(CC[6]H)(H)	122.0477	0.674	16	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.6857	0.928	23	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<4>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	122.7405	0.565	4	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]H)(H)	121.2340	0.616	4	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.3565	0.009	2	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){2|Br<1>,1|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.9910	0.421	2	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){2|Cl<1>,1|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.4000	0.477	2	122.9022	1.271	63	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)2(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]H)2(CHN){1|C<3>,2|O<2>}	N(C[6a]C[6a]2)(CC[6]H)(H)	127.7850	0.000	1	127.7850	0.000	1	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]O)2(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]O)2(CHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.7720	0.000	1	123.7720	0.000	1	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]O[6]O)2(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	124.7600	0.000	1	124.7600	0.000	1	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]O[6]O)2(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(C[6a]C[6a]2)(CC[6]H)(H)	126.0499	1.224	15	126.0499	1.498	15	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]O[6]O)2(CHN)	N(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(C[6a]C[6a]N[6a])(CC[6]H)(H)	125.7150	0.409	2	125.7150	0.167	2	123.5550	2.926	96	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	N[5a]-3:C-3:H-1:	C(C[6]C[6]2)(NN[5a]H)(H)	C[6](C[6]O[6]O)2(CHN)	N(N[5a]C[5a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NN[5a]H)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(N[5a]C[5a]2)(CC[6]H)(H)	126.4110	0.000	1	126.4110	0.000	1	126.3000	0.025	2	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	N[5a]-3:C-3:H-1:	C(C[6]C[6]2)(NN[5a]H)(H)	C[6](C[6]O[6]O)2(CHN)	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	C(C[6]C[6]2)(NN[5a]H)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	126.1890	0.000	1	126.1890	0.000	1	126.3000	0.025	2	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[5,6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[5,6]O[5])(C[6]C[6]H)(CNO){1|C<3>,2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.9160	0.000	1	115.9160	0.000	1	115.9160	0.000	1	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(CNO)	N(CC[6]O)(COO)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]O)(CNO){2|C<4>,2|H<1>}	N(CC[6]O)(COO)(H)	114.8450	0.000	1	114.8450	0.000	1	114.8450	0.000	1	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(CNO)	N(CC[6]O)(NHH)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(NHH)(H)	118.6440	0.000	1	118.6440	0.000	1	116.6619	1.245	20	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(NCH)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(NCH)(H)	115.5152	0.832	6	115.5152	0.692	6	116.6619	1.245	20	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(NHH)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(NHH)(H)	117.0387	0.738	13	117.0387	0.544	13	116.6619	1.245	20	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)2(CNO)	N(C[6]C[6]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(C[6]C[6]2)(CC[6]O)(H)	114.4890	0.000	1	114.4890	0.000	1	114.4890	0.000	1	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CNO){1|N<2>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.0090	0.000	1	115.0090	0.000	1	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNO){2|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.6690	0.000	1	116.6690	0.000	1	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.4920	0.000	1	115.4920	0.000	1	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Hg<4>,1|C<3>,1|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	114.2345	2.262	4	114.2345	5.115	4	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.2140	0.000	1	115.2198	2.550	10	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Hg<4>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.2650	0.000	1	115.2198	2.550	10	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Re<6>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.8886	1.805	7	115.2198	2.550	10	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<4>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.4990	0.000	1	115.2198	2.550	10	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.3690	0.000	1	114.7472	1.184	8	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	114.6584	1.143	7	114.7472	1.184	8	114.9714	2.205	25	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[5]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(C[5]N[5]S[5])(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[5]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(C[5]N[5]S[5])(CC[6]O)(H)	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[5a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[5a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	117.0528	1.077	10	117.0528	1.160	10	117.0528	1.160	10	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO)	N(C[6]C[6]N[6])(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO){1|C<3>,1|S<2>,2|O<1>}	N(C[6]C[6]N[6])(CC[6]O)(H)	115.0771	0.590	10	115.0771	0.348	10	114.8422	0.551	36	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(C[6]C[6]N[6])(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(C[6]C[6]N[6])(CC[6]O)(H)	114.7518	0.785	26	114.7518	0.616	26	114.8422	0.551	36	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO)	N(C[6a]C[6a]N[6a])(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[5a,6]O)(N[6]S[6]C)(CNO){1|C<3>,1|S<2>,2|O<1>}	N(C[6a]C[6a]N[6a])(CC[6]O)(H)	114.9460	0.106	2	114.9460	0.011	2	115.7097	0.530	30	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.8893	0.566	7	115.8893	0.320	7	115.7097	0.530	30	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(C[6a]C[6a]N[6a])(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(C[6a]C[6a]N[6a])(CC[6]O)(H)	115.8132	0.820	17	115.8132	0.673	17	115.7097	0.530	30	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(CNO){2|C<3>,2|O<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.3375	0.426	4	115.3375	0.182	4	115.7097	0.530	30	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:1:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]N[6]O)2(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]N[6]O)2(CNS){1|C<3>,2|C<4>}	N(C[6a]C[6a]2)(CC[6]S)(H)	115.8210	0.000	1	115.8210	0.000	1	115.8210	0.000	1	120.0274	18.971	278	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:3:3:	C[6]-3:N-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:B[5]-3:C-3:	C(C[6]C[6]N[6])(NC[6a]B[5])(H)	C[6](C[6]C[6]H)(N[6]C[6]B)(CHN)	N(C[6a]C[6a]2)(B[5]O[5]2)(CC[6]H)	C(C[6]C[6]N[6])(NC[6a]B[5])(H)	C[6](C[6]C[6]H)(N[6]C[6]B)(CHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(B[5]O[5]2)(CC[6]H)	129.9910	0.000	1	129.9910	0.000	1	129.9910	0.000	1	129.9910	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(CC[6]H)(CC3)(H)	124.7400	0.533	2	124.7400	0.284	2	124.4295	0.563	17	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(CC[6]H)(CCCH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(CC[6]H)(CCCH)(H)	124.3050	0.573	3	124.3050	0.329	3	124.4295	0.563	17	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(CC[6]H)(CCHH)(H)	124.4970	0.891	10	124.4088	0.711	12	124.4295	0.563	17	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|O<2>,3|C<3>}	N(CC[6]H)(CCHH)(H)	123.9680	0.457	2	124.4088	0.711	12	124.4295	0.563	17	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CHN){2|C<3>}	N(CC[6]H)(CCHH)(H)	126.4440	0.000	1	126.4440	0.000	1	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]Br)(C[6]C[6]H)(CHN){1|Br<1>,1|C<3>,1|O<2>}	N(CC[6]H)(CCHH)(H)	126.2930	0.000	1	126.2930	0.000	1	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]H)(CC3)(H)	123.0310	0.000	1	123.0310	0.000	1	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CHN)	N(CC[6]H)(CH3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]H)(CH3)(H)	122.8220	0.000	1	122.8220	0.000	1	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Br<1>,1|C<3>,1|O<2>}	N(CC[6]H)(CC3)(H)	122.7340	0.000	1	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]H)(CC3)(H)	123.5940	0.000	1	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<2>}	N(CC[6]H)(CC3)(H)	123.8465	0.911	2	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6]H)(CC3)(H)	123.1820	0.000	1	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]H)(CC3)(H)	122.9237	0.900	4	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|N<2>,1|O<2>}	N(CC[6]H)(CC3)(H)	122.1450	0.922	5	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(CC[6]H)(CC3)(H)	123.1420	0.000	1	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Cl<1>,1|C<3>,1|H<1>}	N(CC[6]H)(CC3)(H)	122.6330	0.000	1	122.8374	0.797	16	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCCH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Br<1>,1|C<3>,1|H<1>}	N(CC[6]H)(CCCH)(H)	122.5830	0.409	2	123.2787	1.128	13	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCCH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6]H)(CCCH)(H)	122.7973	1.043	4	123.2787	1.128	13	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCCH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]H)(CCCH)(H)	123.2322	0.492	4	123.2787	1.128	13	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCCH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(CC[6]H)(CCCH)(H)	124.4463	1.300	3	123.2787	1.128	13	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|Br<1>,1|C<3>,1|H<1>}	N(CC[6]H)(CCHH)(H)	123.7960	0.000	1	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]H)(CCHH)(H)	123.7200	0.000	1	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|F<1>,1|H<1>}	N(CC[6]H)(CCHH)(H)	122.7210	0.000	1	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6]H)(CCHH)(H)	123.7018	1.187	9	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]H)(CCHH)(H)	123.6260	1.486	2	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(CC[6]H)(CCHH)(H)	125.5837	0.360	3	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){2|Br<1>,1|C<3>}	N(CC[6]H)(CCHH)(H)	121.9310	0.364	3	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){2|Cl<1>,1|C<3>}	N(CC[6]H)(CCHH)(H)	122.6130	0.000	1	123.6172	1.803	21	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(CH3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]H)(CH3)(H)	122.3975	0.019	2	122.3975	0.000	2	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)2(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)2(CHN){1|C<3>,2|H<1>}	N(CC[6]H)(CCHH)(H)	127.0440	0.000	1	127.0440	0.000	1	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]O)2(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]O)2(CHN){1|C<3>,2|C<4>}	N(CC[6]H)(CCHH)(H)	123.0858	1.169	4	124.9944	6.358	7	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]O)2(CHN)	N(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]O)2(CHN){3|C<3>}	N(CC[6]H)(CCHH)(H)	127.5393	0.158	3	124.9944	6.358	7	123.5840	2.460	64	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6,6]O)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]H)(C[6]C[6,6]O)(CNO){1|O<2>,3|C<3>}	N(CC[6]O)(CCHH)(H)	117.8040	0.000	1	117.8040	0.000	1	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(CC3)(H)	115.0230	0.000	1	115.0230	0.000	1	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|N<3>}	N(CC[6]O)(CCHH)(H)	117.2160	0.000	1	116.4702	0.969	5	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(CCHH)(H)	117.0850	0.583	2	116.4702	0.969	5	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<4>,2|C<3>}	N(CC[6]O)(CCHH)(H)	115.4825	0.521	2	116.4702	0.969	5	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(CCHH)(H)	119.4440	0.000	1	117.6139	1.549	27	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<4>,2|C<3>}	N(CC[6]O)(CCHH)(H)	117.9189	1.350	17	117.6139	1.549	27	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)(H)	116.6625	0.482	2	117.6139	1.549	27	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)(H)	116.6660	0.027	2	117.6139	1.549	27	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Re<6>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)(H)	117.0840	0.000	2	117.6139	1.549	27	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ru<6>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)(H)	116.8943	0.352	3	117.6139	1.549	27	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Br<1>,1|C<3>,1|H<1>}	N(CC[6]O)(CH3)(H)	116.6350	0.000	1	116.6308	2.247	4	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Pd<4>,1|C<3>,1|H<1>}	N(CC[6]O)(CH3)(H)	116.6293	1.836	3	116.6308	2.247	4	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(CCCH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(CCCH)(H)	115.4580	0.995	3	115.4580	0.991	3	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(CCHH)(H)	117.0567	1.137	8	117.0567	1.292	8	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]O)2(CNO)	N(CC[6]O)(CC3)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]O)2(CNO){1|C<4>,4|H<1>}	N(CC[6]O)(CC3)(H)	119.5730	0.000	1	119.5730	0.000	1	117.1935	1.847	50	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-4:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(NCHH)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|N<3>}	N(CC[6]O)(NCHH)(H)	114.5600	0.000	1	114.5600	0.000	1	115.7798	2.334	13	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-4:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(NC3)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(NC3)(H)	114.5130	0.491	3	114.5130	0.241	3	115.7798	2.334	13	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-4:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(NH3)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(NH3)(H)	117.3592	1.173	5	117.3592	1.376	5	115.7798	2.334	13	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-4:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(NH3)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(NH3)(H)	115.0607	0.625	4	115.0607	0.391	4	115.7798	2.334	13	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(CC[6]O)(CCHH)(H)	117.0850	0.000	1	117.0850	0.000	1	116.5981	0.979	8	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]O)(CH3)(H)	116.9913	0.443	3	116.9913	0.196	3	116.5981	0.979	8	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]O)(CCHH)(H)	115.8220	0.000	1	115.8220	0.000	1	116.5981	0.979	8	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]O)(N[6]C[6]C)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6]O)(N[6]C[6]C)(CNO){1|C<3>,1|C<4>,1|O<2>}	N(CC[6]O)(CH3)(H)	116.3013	1.564	3	116.3013	2.445	3	116.5981	0.979	8	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]N[5,6]C[6])(NCH)(O)	C[6](N[5,6]C[5,6]O[5])(C[6]C[6,6a]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]N[5,6]C[6])(NCH)(O)	C[6](N[5,6]C[5,6]O[5])(C[6]C[6,6a]H)(CNO){1|In<6>,1|O<2>,2|C<3>}	N(CC[6]O)(CCHH)(H)	118.0770	0.000	1	118.0770	0.000	1	118.0770	0.000	1	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[3]C[6])(C[6]C[6]O)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[3]C[6])(C[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	N(CC[6]O)(CH3)(H)	115.5697	0.561	3	115.5697	0.315	3	115.7793	2.104	7	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(CCHH)(H)	117.1765	2.331	2	117.1765	5.435	2	115.7793	2.104	7	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(CCHH)(H)	114.9970	0.000	1	114.9970	0.000	1	115.7793	2.104	7	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(CH3)(H)	114.3960	0.000	1	114.3960	0.000	1	115.7793	2.104	7	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(S)	C[6](C[6]C[6]H)2(CNS)	N(CC[6]S)(CH3)(H)	C(C[6]C[6]2)(NCH)(S)	C[6](C[6]C[6]H)2(CNS){3|N<3>}	N(CC[6]S)(CH3)(H)	114.6767	0.783	6	114.6767	0.613	6	114.6767	0.613	6	120.1136	14.999	166	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:2:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]2)(NCO)(H)	C[6](C[6]O[6]O)2(CHN)	N(CC[6]H)(CH3)(OC)	C(C[6]C[6]2)(NCO)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(CC[6]H)(CH3)(OC)	131.9230	0.000	1	131.9230	0.000	1	131.9230	0.000	1	131.9230	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(H)	C[6](C[6]C[6]O)2(CHN)	N(CC[6]H)(CH3)2	C(C[6]C[6]2)(NCC)(H)	C[6](C[6]C[6]O)2(CHN){3|C<3>}	N(CC[6]H)(CH3)2	130.3343	1.841	3	130.3343	3.391	3	130.3343	3.391	3	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(CCHH)2	119.3900	0.000	1	119.3900	0.000	1	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCCH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(CCCH)2	117.1400	0.071	2	117.1400	0.005	2	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(CNO){1|Hg<4>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	118.9620	0.000	1	118.9620	0.000	1	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCCH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|N<3>}	N(CC[6]O)(CCCH)2	118.3955	0.614	2	118.3955	0.378	2	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<5>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	119.2050	0.000	1	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Co<6>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	118.9350	1.132	6	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Cu<5>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	118.3390	0.420	2	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Mn<6>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	120.1557	0.579	4	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Ni<6>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	118.9125	1.077	4	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<4>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	118.6950	0.000	1	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<5>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	118.9430	0.606	4	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Zn<6>,1|C<3>,1|H<1>}	N(CC[6]O)(CCHH)2	120.0130	0.787	3	119.2109	0.908	25	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]H)2(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(CCHH)2	120.1810	0.313	2	120.1810	0.098	2	119.0926	1.053	33	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]N[6])(NCC)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(CNO){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]O)(CCHH)2	117.0700	0.000	1	117.0700	0.000	1	117.0700	0.000	1	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:4:4:	C[6]-3:N-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	N(CC[6]O)(CH3)2	C(C[6]C[6]N[6])(NCC)(O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(CH3)2	117.1710	0.000	1	117.1710	0.000	1	117.1710	0.000	1	119.8763	10.920	38	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(CC[5a]HH)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(CC[5a]HH)(CC[6]H)(H)	124.8470	0.000	2	124.8470	0.000	2	124.9220	0.017	3	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(CC[6a]CH)(CC[6]H)(H)	125.0720	0.000	1	125.0720	0.000	1	124.9220	0.017	3	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN)	N(C[6]C[6]2H)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(NC[6]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHN){2|H<1>,3|C<3>}	N(C[6]C[6]2H)(CC[6]H)(H)	124.1845	0.214	2	124.1845	0.046	2	124.1845	0.046	2	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	B-4:C-3:H-1:	C(C[6]C[6]2)(NBH)(H)	C[6](C[6]N[6]C)2(CHN)	N(BC[6a]2H)(CC[6]H)(H)	C(C[6]C[6]2)(NBH)(H)	C[6](C[6]N[6]C)2(CHN){1|B<4>,2|C<3>}	N(BC[6a]2H)(CC[6]H)(H)	127.1520	0.000	1	127.1520	0.000	1	127.1520	0.000	1	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]HH)(CC[6]H)(H)	122.4665	0.733	2	123.1397	0.790	4	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(CC[6]HH)(CC[6]H)(H)	123.8130	0.134	2	123.1397	0.790	4	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6a]2H)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6a]2H)(CC[6]H)(H)	123.2250	0.000	1	123.5890	0.265	2	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6a]2H)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(CC[6a]2H)(CC[6]H)(H)	123.9530	0.000	1	123.5890	0.265	2	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<2>}	N(CC[6a]CH)(CC[6]H)(H)	123.2200	0.000	1	123.2200	0.000	1	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6a]HH)(CC[6]H)(H)	124.2130	0.000	1	123.5894	0.560	5	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|C<4>}	N(CC[6a]HH)(CC[6]H)(H)	123.5540	0.000	1	123.5894	0.560	5	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(CC[6a]HH)(CC[6]H)(H)	122.8605	0.180	2	123.5894	0.560	5	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){2|Cl<1>,1|C<3>}	N(CC[6a]HH)(CC[6]H)(H)	124.4590	0.000	1	123.5894	0.560	5	123.4087	0.493	12	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[3x6]-4:C-3:H-1:	C(C[6]C[6]2)(NC[3x6]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[3x6]C[6,6]3)(CC[6]H)(H)	C(C[6]C[6]2)(NC[3x6]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|H<1>,1|N<3>}	N(C[3x6]C[6,6]3)(CC[6]H)(H)	122.2360	0.000	1	122.2360	0.000	1	122.2360	0.000	1	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5,6]-4:C-3:H-1:	C(C[6]C[6]2)(NC[5,6]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	C(C[6]C[6]2)(NC[5,6]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	123.2580	0.585	2	123.2580	0.343	2	123.2580	0.343	2	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C(C[6]C[6]2)(NC[6]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN)	N(C[6]C[6]2H)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,3|H<1>}	N(C[6]C[6]2H)(CC[6]H)(H)	122.7080	0.000	1	122.7080	0.000	1	125.5975	16.698	2	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C(C[6]C[6]2)(NC[6]H)(H)	C[6](C[6]O[6]O)2(CHN)	N(C[6]C[6]2H)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6]H)(H)	C[6](C[6]O[6]O)2(CHN){1|C<4>}	N(C[6]C[6]2H)(CC[6]H)(H)	128.4870	0.000	1	128.4870	0.000	1	125.5975	16.698	2	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|O<1>,2|C<3>}	N(CC[6a]HH)(CC[6]O)(H)	116.3307	1.161	4	116.3307	1.348	4	116.3337	0.767	7	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6a]HH)(CC[6]O)(H)	116.3377	0.529	3	116.3377	0.280	3	116.3337	0.767	7	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[3x6]-4:C-3:H-1:	C(C[6]C[6]2)(NC[3x6]H)(O)	C[6](C[6]C[6]H)2(CNO)	N(C[3x6]C[6,6]3)(CC[6]O)(H)	C(C[6]C[6]2)(NC[3x6]H)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(C[3x6]C[6,6]3)(CC[6]O)(H)	116.2327	0.538	4	116.2327	0.290	4	116.2327	0.290	4	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(C[6]C[6]2H)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6]H)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Re<6>,1|C<3>,1|H<1>}	N(C[6]C[6]2H)(CC[6]O)(H)	117.9810	0.000	1	117.9810	0.000	1	117.9810	0.000	1	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:N[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(CC[6a]HH)(CC[6]O)(H)	118.0460	0.000	1	118.0460	0.000	1	118.0460	0.000	1	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:1:	C[6]-3:N-3:S-1:	N[6]-3:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C(C[6]C[6]N[6])(NC[6]H)(S)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CNS)	N(C[6]C[6]2H)(CC[6]S)(H)	C(C[6]C[6]N[6])(NC[6]H)(S)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CC[6]S)(H)	116.2700	0.000	1	116.2700	0.000	1	116.2700	0.000	1	121.1541	14.960	37	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:4:	C[6]-3:N-3:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-4:C-3:C-4:	C(C[6]C[6,6a]C[6])(NCC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CNO)	N(CC[6a]HH)(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6])(NCC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,3|C<3>}	N(CC[6a]HH)(CC[6]O)(CCHH)	118.1620	0.000	1	118.1620	0.000	1	118.1620	0.000	1	118.0675	0.018	2	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:3:3:	4:3:4:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CNO)	N(CC[6a]HH)(CC[6]O)(CH3)	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]C)(CNO){1|C<4>,2|C<3>}	N(CC[6a]HH)(CC[6]O)(CH3)	117.9730	0.000	1	117.9730	0.000	1	117.9730	0.000	1	118.0675	0.018	2	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HO)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HO)(CHN){2|C<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.9280	0.000	1	123.9280	0.000	1	123.9280	0.000	1	117.8102	17.065	5	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CNO){1|C<3>,1|C<4>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6]O)(H)	113.9785	0.506	2	113.9785	0.256	2	113.9785	0.256	2	117.8102	17.065	5	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	118.5830	0.130	2	118.5830	0.017	2	118.5830	0.017	2	117.8102	17.065	5	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	3:4:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CHN)	N(CC[6]H)(CC3)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CHN){2|C<3>}	N(CC[6]H)(CC3)(H)	125.4970	0.000	1	125.4970	0.000	1	125.4970	0.000	1	125.4970	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	3:4:4:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(H)	C[6](C[6]C[6,6a]O)(C[6]S[6]HH)(CHN)	N(CC[6]H)(CH3)2	C(C[6]C[6]2)(NCC)(H)	C[6](C[6]C[6,6a]O)(C[6]S[6]HH)(CHN){2|C<3>}	N(CC[6]H)(CH3)2	132.4183	0.577	3	132.4183	0.333	3	132.4183	0.333	3	132.4183	0.333	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-3:C[6]-4:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CHN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CHN){2|C<3>}	N(CC[6a]HH)(CC[6]H)(H)	126.6980	0.335	3	126.6980	0.112	3	126.6980	0.112	3	122.5529	18.811	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-4:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]CH)(CNO)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]CH)(CNO){1|C<4>,2|C<3>}	N(CC[6a]CH)(CC[6]O)(H)	117.0855	0.398	2	117.0855	0.158	2	117.0855	0.158	2	122.5529	18.811	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	3:4:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-3:S[6]-4:C-3:	C-4:C-3:H-1:	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]S[6])(NCH)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|C<4>,2|C<3>}	N(CC[6a]HH)(CC[6]O)(H)	121.8025	0.172	2	121.8025	0.030	2	121.8025	0.030	2	122.5529	18.811	7	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:2:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-4:N[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(CNO){1|O<2>,2|C<4>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.5500	0.000	1	116.5500	0.000	1	116.5500	0.000	1	116.5500	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:2:3:	3:4:1:	C[6]-3:N-3:O-1:	C[5,6]-4:N[6]-2:C-3:	C-3:C-4:H-1:	C(C[6]C[5,6]N[6])(NCH)(O)	C[6](C[5,6]C[5,6]O[5]O)(N[6]C[6,6a])(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[5,6]N[6])(NCH)(O)	C[6](C[5,6]C[5,6]O[5]O)(N[6]C[6,6a])(CNO){1|C<4>,4|C<3>}	N(CC[6]O)(CH3)(H)	115.3050	0.000	1	115.3050	0.000	1	115.3050	0.000	1	115.3050	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CNO){5|C<3>}	N(CC[6]O)(H)2	117.6790	0.000	1	117.6790	0.000	1	117.6003	0.335	3	117.6003	0.335	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(H)2	116.9860	0.000	1	116.9860	0.000	1	117.6003	0.335	3	117.6003	0.335	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:1:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CNO){5|C<3>}	N(CC[6]O)(H)2	118.1360	0.000	1	118.1360	0.000	1	117.6003	0.335	3	117.6003	0.335	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:S-3:H-1:	C(C[6]C[6]2)(NHS)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CHN)	N(CC[6]H)(SCO)(H)	C(C[6]C[6]2)(NHS)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CHN){3|C<3>,3|H<1>}	N(CC[6]H)(SCO)(H)	124.7200	0.000	1	124.7200	0.000	1	124.7200	0.000	1	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHN){1|C<3>,1|H<1>,1|O<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.2385	1.460	2	123.2385	2.132	2	123.7303	1.138	15	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]HoO)(C[6]C[6]H)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]HoO)(C[6]C[6]H)(CHN){1|C<3>,1|H<1>,1|O<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.8020	1.022	2	123.8020	1.045	2	123.7303	1.138	15	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]LaO)(C[6]C[6]H)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]LaO)(C[6]C[6]H)(CHN){1|C<3>,1|H<1>,1|O<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.2917	1.380	3	123.2917	1.905	3	123.7303	1.138	15	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]TbO)(C[6]C[6]H)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]TbO)(C[6]C[6]H)(CHN){1|C<3>,1|H<1>,1|O<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.5920	0.940	4	123.5920	0.884	4	123.7303	1.138	15	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CHN){1|C<3>,1|H<1>,1|O<3>}	N(C[6a]C[6a]2)(CC[6]H)(H)	123.7515	1.230	2	123.7515	1.512	2	123.7303	1.138	15	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]ZrO)(C[6]C[6]C)(CHN)	N(C[6a]C[6,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(NC[6a]H)(H)	C[6](C[6]C[6]ZrO)(C[6]C[6]C)(CHN){1|C<3>,1|H<1>,1|O<2>}	N(C[6a]C[6,6a]C[6a])(CC[6]H)(H)	125.0640	0.262	2	125.0640	0.068	2	123.7303	1.138	15	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6]O)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[5,6]C[6])(NC[6a]H)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6]O)(CNO){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	N(C[6a]C[6a]2)(CC[6]O)(H)	120.1600	0.000	1	120.1600	0.000	1	120.1600	0.000	1	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6,6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6]C[6])(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6,6]C[6])(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CNO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	N(C[6a]C[6a]2)(CC[6]O)(H)	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(CNO){4|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.3680	0.000	1	116.3680	0.000	1	116.4460	1.172	9	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.4910	0.000	1	116.4910	0.000	1	116.4460	1.172	9	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.4720	0.000	1	115.8577	0.195	4	116.4460	1.172	9	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,1|O<2>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.6530	0.203	3	115.8577	0.195	4	116.4460	1.172	9	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(CNO){1|C<4>,4|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	116.8310	0.000	1	116.8310	0.000	1	116.4460	1.172	9	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CNO){1|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[6]O)(H)	117.4465	2.290	2	117.4465	5.246	2	116.4460	1.172	9	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:O-1:	S[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]S[6])(NC[6a]H)(O)	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO){1|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	117.3490	0.000	1	117.3490	0.000	1	117.3490	0.000	1	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:1:	C[6]-3:N-3:S-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CNS){1|C<2>,1|H<1>,5|C<3>}	N(C[6a]C[6a]2)(CC[6]S)(H)	114.2350	0.000	1	114.2350	0.000	1	114.2350	0.000	1	120.6147	14.504	29	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO)	N(C[6a]C[6,6a]C[6a])(CC[6a]O)(CC[6]O)	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|C<4>,4|H<1>}	N(C[6a]C[6,6a]C[6a])(CC[6a]O)(CC[6]O)	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:3:4:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:Si-4:	C(C[6]C[6]2)(NC[6a]Si)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CHN)	N(C[6a]C[6a]2)(CC[6]H)(SiCCO)	C(C[6]C[6]2)(NC[6a]Si)(H)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]H)(SiCCO)	125.5890	0.000	1	125.5890	0.000	1	125.5890	0.000	1	125.5890	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[3,6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[3,6]C[6])(NCH)(O)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CNO)	N(CC[6]O)(CC3)(H)	C(C[6]C[3,6]C[6])(NCH)(O)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]H)(CNO){2|C<3>,3|H<1>}	N(CC[6]O)(CC3)(H)	117.1460	0.000	1	117.1460	0.000	1	117.1460	0.000	1	117.3286	0.703	11	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]YbO)(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,1|O<2>}	N(CC[6]O)(CCHH)(H)	116.7670	0.112	2	116.7670	0.012	2	116.9635	0.155	8	117.3286	0.703	11	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){2|H<1>,3|C<3>}	N(CC[6]O)(CH3)(H)	116.8077	0.356	4	116.8077	0.126	4	116.9635	0.155	8	117.3286	0.703	11	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(CNO){4|C<3>}	N(CC[6]O)(CH3)(H)	117.4715	0.070	2	117.4715	0.005	2	116.9635	0.155	8	117.3286	0.703	11	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:1:	C[6]-3:N-3:O-1:	N[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]ZrO)(C[6]C[6]H)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6])(NCH)(O)	C[6](N[6]C[6]ZrO)(C[6]C[6]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]O)(CH3)(H)	118.8805	0.166	2	118.8805	0.028	2	118.8805	0.028	2	117.3286	0.703	11	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:2:	C[6]-3:N-3:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[5,6]C[6])(NCO)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]O[6]H)(CNO)	N(CC[6]O)(CH3)(OC)	C(C[6]C[5,6]C[6])(NCO)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]O[6]H)(CNO){3|C<4>,3|H<1>}	N(CC[6]O)(CH3)(OC)	115.9860	0.000	1	115.9860	0.000	1	115.9860	0.000	1	115.9860	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CNO)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CNO){1|C<4>,1|O<2>,3|H<1>}	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	117.9250	0.044	2	117.9250	0.002	2	117.8733	0.009	3	117.7295	0.089	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:3:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(NC[6a]C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	117.7700	0.000	1	117.7700	0.000	1	117.8733	0.009	3	117.7295	0.089	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:3:	C[6]-3:N-3:S-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2)(NC[6a]C)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]S)	C(C[6]C[6]2)(NC[6a]C)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]S)	117.2980	0.000	1	117.2980	0.000	1	117.2980	0.000	1	117.7295	0.089	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|C<4>,1|O<1>,2|H<1>}	N(CC[6]O)(CCHH)2	119.6310	1.462	2	119.6310	2.138	2	119.9865	0.899	4	119.9865	0.899	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){1|H<1>,3|C<3>}	N(CC[6]O)(CCHH)2	120.5060	0.000	1	120.3420	0.054	2	119.9865	0.899	4	119.9865	0.899	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	3:4:4:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO)	N(CC[6]O)(CCHH)2	C(C[6]C[6]2)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CNO){2|H<1>,3|C<3>}	N(CC[6]O)(CCHH)2	120.1780	0.000	1	120.3420	0.054	2	119.9865	0.899	4	119.9865	0.899	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	4:3:1:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CHN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6]C[6]2)(NCH)(H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CHN){4|C<3>}	N(CC[6a]HH)(CC[6]H)(H)	124.7270	2.161	2	124.7270	4.670	2	124.7270	4.670	2	120.6352	23.994	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	4:3:1:	C[6]-3:N-3:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CNO){1|H<1>,1|N<3>,1|O<2>}	N(CC[6a]HH)(CC[6]O)(H)	116.5435	0.586	2	116.5435	0.344	2	116.5435	0.344	2	120.6352	23.994	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N-3:S-1:	C[6]-4:C[6]-3:C-3:	C-4:C-4:C-3:	C(C[6]C[6]2)(NCC)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS)	N(CC[6a]HH)2(CC[6]S)	C(C[6]C[6]2)(NCC)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS){1|C<4>,4|H<1>}	N(CC[6a]HH)2(CC[6]S)	118.8560	0.000	1	118.8560	0.000	1	118.8560	0.000	1	118.8560	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:4:3:	3:4:3:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6a]-3:S-4:C-3:	C(C[6]C[6]2)(NC[6a]S)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	C(C[6]C[6]2)(NC[6a]S)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHN){1|N<3>,2|H<1>,3|C<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	123.0700	0.000	1	123.0700	0.000	1	123.0700	0.000	1	123.0700	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:1:	4:4:3:	4:3:1:	C[6]-3:N-3:H-1:	P[6]-4:P[6]-4:C-3:	B-4:C-3:H-1:	C(C[6]P[6]2)(NBH)(H)	C[6](P[6]C[6a]2N[6])2(CHN)	N(BC[6a]2H)(CC[6]H)(H)	C(C[6]P[6]2)(NBH)(H)	C[6](P[6]C[6a]2N[6])2(CHN){10|C<3>,1|B<4>}	N(BC[6a]2H)(CC[6]H)(H)	128.9470	0.000	1	128.9470	0.000	1	128.9470	0.000	1	128.9470	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:2:3:	3:1:1:	C[6]-3:N-3:N-2:	C[6]-3:N[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(NO)	C[6](C[6]C[6]H)(N[6]N[6])(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NHH)(NO)	C[6](C[6]C[6]H)(N[6]N[6])(CNN){1|Ni<6>,1|C<3>,1|H<1>}	N(CC[6]N)(H)2	118.2980	0.851	3	118.2980	0.725	3	118.2980	0.725	3	118.2980	0.725	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:2:3:	4:3:1:	C[6]-3:N-3:O-2:	C[6]-3:N[6]-2:C-3:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(OCu)	C[6](C[6]N[6]C)(N[6]C[6])(CNO)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(OCu)	C[6](C[6]N[6]C)(N[6]C[6])(CNO){1|Cu<5>,1|C<3>,1|H<1>}	N(CC[6]HH)(CC[6]O)(H)	115.6160	0.000	2	115.6160	0.000	2	116.2770	1.311	3	116.2770	1.311	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:2:3:	4:3:1:	C[6]-3:N-3:O-2:	C[6]-3:N[6]-2:C-3:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(OMn)	C[6](C[6]N[6]H)(N[6]C[6])(CNO)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(OMn)	C[6](C[6]N[6]H)(N[6]C[6])(CNO){1|Mn<6>,1|C<3>,1|H<1>}	N(CC[6]HH)(CC[6]O)(H)	117.5990	0.000	1	117.5990	0.000	1	116.2770	1.311	3	116.2770	1.311	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:N-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(NN)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NHH)(NN)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN){1|H<1>,2|C<3>}	N(CC[6]N)(H)2	118.0140	0.458	2	118.0140	0.210	2	118.0140	0.210	2	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(OH)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(OH)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO){1|C<3>,1|C<4>,1|H<1>,1|N<4>,1|O<2>}	N(CC[6]O)(H)2	121.9780	0.000	3	121.9780	0.000	3	121.0528	3.424	4	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(OMn)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]2)(NHH)(OMn)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|Mn<7>,1|C<3>,1|H<1>}	N(CC[6]O)(H)2	118.2770	0.000	1	118.2770	0.000	1	121.0528	3.424	4	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	C[6]-3:N[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(OV)	C[6](C[6]C[6]H)(N[6]C[6]V)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(OV)	C[6](C[6]C[6]H)(N[6]C[6]V)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	120.0830	0.000	1	120.0830	0.000	1	120.0830	0.000	1	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(OCo)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(OCo)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	119.3550	0.000	1	119.3550	0.000	1	119.3177	0.709	15	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(OCo)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(OCo)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CNO){1|C<3>,1|H<1>}	N(CC[6]O)(H)2	118.9110	0.000	1	118.9110	0.000	1	119.3177	0.709	15	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(OCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(OCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	120.4423	0.502	3	120.4423	0.252	3	119.3177	0.709	15	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(H)2	119.4687	0.569	3	119.4687	0.324	3	119.3177	0.709	15	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(ONi)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(ONi)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	119.0102	0.755	5	119.0102	0.570	5	119.3177	0.709	15	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(OZn)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(OZn)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	118.6300	0.000	1	118.6300	0.000	1	119.3177	0.709	15	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NHH)(OZn)	C[6](N[6]C[6]Zn)(C[6]C[6]O)(CNO)	N(CC[6]O)(H)2	C(C[6]C[6]N[6])(NHH)(OZn)	C[6](N[6]C[6]Zn)(C[6]C[6]O)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(H)2	118.0850	0.000	1	118.0850	0.000	1	119.3177	0.709	15	119.5494	1.679	22	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:2:1:	C[6]-3:N-3:N-2:	N[6]-3:C[6]-3:C-3:	C-3:N-2:H-1:	C(C[6]C[6]N[6])(NHN)(NCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNN)	N(CC[6]N)(NH)(H)	C(C[6]C[6]N[6])(NHN)(NCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(NH)(H)	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:N-2:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(NC[6])	C[6](C[6]C[6]H)2(CNN)	N(C[6a]C[6a]2)(CC[6]N)(H)	C(C[6]C[6]2)(NC[6a]H)(NC[6])	C[6](C[6]C[6]H)2(CNN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]N)(H)	120.2860	0.000	1	120.2860	0.000	1	120.2860	0.000	1	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:N-2:	N[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]N[6])(NHN)(NCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNN)	N(CC[6]N)(NHH)(H)	C(C[6]C[6]N[6])(NHN)(NCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(NHH)(H)	114.5980	0.000	1	114.5980	0.000	1	114.5980	0.000	1	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(NHN)(OMn)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(NMnC)(H)	C(C[6]C[6]2)(NHN)(OMn)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(NMnC)(H)	115.9950	0.182	2	115.9950	0.033	2	115.8294	0.083	5	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(NHN)(ONi)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(NNiC)(H)	C(C[6]C[6]2)(NHN)(ONi)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(NNiC)(H)	115.5420	0.143	2	115.5420	0.020	2	115.8294	0.083	5	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(NHN)(OZn)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO)	N(CC[6]O)(NZnC)(H)	C(C[6]C[6]2)(NHN)(OZn)	C[6](C[6]C[6]H)(C[6]C[6]O)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(NZnC)(H)	116.0730	0.000	1	116.0730	0.000	1	115.8294	0.083	5	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(OC)	C[6](C[6]O[6]O)2(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]2)(NC[6a]H)(OC)	C[6](C[6]O[6]O)2(CNO){1|C<4>}	N(C[6a]C[6a]2)(CC[6]O)(H)	121.8480	0.000	1	121.8480	0.000	1	121.8480	0.000	1	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:O-2:	C[6]-3:N[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6]H)(OCo)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO)	N(C[6]C[6]N[6])(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6]H)(OCo)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CNO){2|C<3>,2|O<1>}	N(C[6]C[6]N[6])(CC[6]O)(H)	115.9750	0.000	1	115.9750	0.000	1	115.9750	0.000	1	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(OCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(OCu)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	115.9280	0.000	1	115.9280	0.000	1	117.7273	1.203	6	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(OMn)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(H)	C(C[6]C[6]N[6])(NC[6a]H)(OMn)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(H)	118.0872	0.730	5	118.0872	0.533	5	117.7273	1.203	6	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:S-2:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(SC)	C[6](C[6]O[6]O)2(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2)(NC[6a]H)(SC)	C[6](C[6]O[6]O)2(CNS){1|C<4>}	N(C[6a]C[6a]2)(CC[6]S)(H)	121.2310	0.536	2	121.2310	0.287	2	121.2310	0.287	2	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(SFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]N[6])(NC[6a]H)(SFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]S)(H)	117.8652	1.438	6	117.8652	2.068	6	118.0069	2.308	17	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(SOs)	C[6](N[6]C[6]Os)(C[6]C[6]H)(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]N[6])(NC[6a]H)(SOs)	C[6](N[6]C[6]Os)(C[6]C[6]H)(CNS){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]S)(H)	119.0040	0.000	1	119.0040	0.000	1	118.0069	2.308	17	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(SPd)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]N[6])(NC[6a]H)(SPd)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]S)(H)	117.3370	0.000	1	117.3370	0.000	1	118.0069	2.308	17	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(SPt)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]N[6])(NC[6a]H)(SPt)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[6]S)(H)	118.0168	1.883	8	118.0168	3.547	8	118.0069	2.308	17	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(SRu)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNS)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]N[6])(NC[6a]H)(SRu)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNS){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]S)(H)	118.4520	0.000	1	118.4520	0.000	1	118.0069	2.308	17	117.8470	3.738	34	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:3:4:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[6]C[6]N[6])(NC[6a]C)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(C[6]C[6]N[6])(NC[6a]C)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]O)(CH3)	121.8110	1.778	2	121.8110	3.160	2	121.8110	3.160	2	121.8110	3.160	2	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:4:1:	C[6]-3:N-3:N-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]N[6])(NCO)(NPt)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNN)	N(CC[6]N)(CC3)(O)	C(C[6]C[6]N[6])(NCO)(NPt)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(CC3)(O)	129.9230	0.000	1	129.9230	0.000	1	129.9230	0.000	1	119.9319	11.267	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:4:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6])(NCH)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNO){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]O)(CCHH)(H)	118.9795	0.263	4	118.9795	0.069	4	119.0037	0.466	6	119.9319	11.267	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:4:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(OLi)	C[6](N[6]C[6,6a]Li)(C[6]N[6]O)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]N[6])(NCH)(OLi)	C[6](N[6]C[6,6a]Li)(C[6]N[6]O)(CNO){1|H<1>,2|C<3>}	N(CC[6]O)(CCHH)(H)	118.0230	0.000	1	118.0230	0.000	1	119.0037	0.466	6	119.9319	11.267	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:4:1:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(ORe)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CNO)	N(CC[6]O)(CH3)(H)	C(C[6]C[6]N[6])(NCH)(ORe)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	N(CC[6]O)(CH3)(H)	120.0810	0.000	1	120.0810	0.000	1	119.0037	0.466	6	119.9319	11.267	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:4:1:	C[6]-3:N-3:S-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(SC)	C[6](C[6]O[6]O)2(CNS)	N(CC[6]S)(CH3)(H)	C(C[6]C[6]2)(NCH)(SC)	C[6](C[6]O[6]O)2(CNS){1|C<4>}	N(CC[6]S)(CH3)(H)	121.4850	0.000	1	121.4850	0.000	1	121.4850	0.000	1	119.9319	11.267	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:4:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(SPd)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNS)	N(CC[6]S)(CCHH)(H)	C(C[6]C[6]N[6])(NCH)(SPd)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	N(CC[6]S)(CCHH)(H)	119.5025	0.460	2	119.5025	0.212	2	118.4383	1.759	4	119.9319	11.267	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	3:4:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]N[6])(NCH)(SPt)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNS)	N(CC[6]S)(CC3)(H)	C(C[6]C[6]N[6])(NCH)(SPt)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	N(CC[6]S)(CC3)(H)	117.3740	0.731	2	117.3740	0.535	2	118.4383	1.759	4	119.9319	11.267	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	4:3:1:	C[6]-3:N-3:O-2:	C[6,6a]-3:C[6]-3:C-3:	C[3x6]-4:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[3x6]H)(OMg)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CNO)	N(C[3x6]C[6,6]3)(CC[6]O)(H)	C(C[6]C[6,6a]C[6])(NC[3x6]H)(OMg)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CNO){1|Mg<4>,1|C<4>,1|H<1>,2|C<3>}	N(C[3x6]C[6,6]3)(CC[6]O)(H)	115.5350	0.000	1	115.5350	0.000	1	115.5350	0.000	1	117.0470	1.715	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:2:	3:3:3:	4:3:1:	C[6]-3:N-3:S-2:	N[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(SRu)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNS)	N(CC[6a]HH)(CC[6]S)(H)	C(C[6]C[6]N[6])(NCH)(SRu)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	N(CC[6a]HH)(CC[6]S)(H)	117.8030	0.023	2	117.8030	0.001	2	117.8030	0.001	2	117.0470	1.715	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	2:2:3:	3:4:4:	C[5a]-3:C[6]-3:N-3:	O[6]-2:N[6]-2:C-3:	C-3:S-4:C-4:	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[5a]N)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[5a]N){3|C<3>}	N(CC[5a]C[6])(SC[6a]OO)(CH3)	119.7490	0.000	1	119.7490	0.000	1	119.7490	0.000	1	117.5690	2.115	5	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	2:2:3:	3:4:4:	C[6]-3:C[6a]-3:N-3:	O[6]-2:N[6]-2:C-3:	C-3:S-4:C-4:	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N)	N(CC[6a]C[6])(SCOO)(CH3)	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N){3|C<3>}	N(CC[6a]C[6])(SCOO)(CH3)	117.3210	0.000	1	117.3210	0.000	1	117.0240	0.840	4	117.5690	2.115	5	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	2:2:3:	3:4:4:	C[6]-3:C[6a]-3:N-3:	O[6]-2:N[6]-2:C-3:	C-3:S-4:C-4:	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N){1|H<1>,2|C<3>}	N(CC[6a]C[6])(SC[6a]OO)(CH3)	115.7010	0.000	1	116.9250	1.201	3	117.0240	0.840	4	117.5690	2.115	5	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	2:2:3:	3:4:4:	C[6]-3:C[6a]-3:N-3:	O[6]-2:N[6]-2:C-3:	C-3:S-4:C-4:	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N){3|C<3>}	N(CC[6a]C[6])(SC[6a]OO)(CH3)	117.5370	0.393	2	116.9250	1.201	3	117.0240	0.840	4	117.5690	2.115	5	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	2:2:3:	4:3:4:	C[6]-3:C-3:N-3:	O[6]-2:N[6]-2:C-3:	S-4:C-3:C-4:	C(C[6]N[6]O[6])(CCH)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CCN)	N(SC[6a]OO)(CC[6]C)(CCHH)	C(C[6]N[6]O[6])(CCH)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CCN){1|H<1>,2|C<3>}	N(SC[6a]OO)(CC[6]C)(CCHH)	119.6140	0.000	1	119.6140	0.000	1	119.6140	0.000	1	119.6140	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:2:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:N[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]N[6]2)(NNiN)(NHH)	C[6](N[6]C[6]Ni)(N[6]C[6])(CNN)	N(CC[6]N)(H)2	C(C[6]N[6]2)(NNiN)(NHH)	C[6](N[6]C[6]Ni)(N[6]C[6])(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	117.1786	1.311	12	117.1786	1.719	12	117.1786	1.719	12	117.1786	1.719	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)2	C[6](C[6]C[6]H)2(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]2)(NHH)2	C[6](C[6]C[6]H)2(CNN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6]N)(H)2	120.0739	0.698	10	120.0739	0.487	10	120.0739	0.487	10	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NCoN)(NHH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NCoN)(NHH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CNN){1|H<1>,2|C<3>}	N(CC[6]N)(H)2	119.7602	0.872	4	119.7602	0.761	4	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NCuN)(NHH)	C[6](N[6]C[6]Cu)(C[6]N[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NCuN)(NHH)	C[6](N[6]C[6]Cu)(C[6]N[6]H)(CNN){1|C<3>,1|H<1>}	N(CC[6]N)(H)2	120.5930	0.994	2	120.5930	0.988	2	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NFeN)(NHH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NFeN)(NHH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	122.8187	0.896	4	122.2869	0.785	8	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NFeN)(NHH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NFeN)(NHH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CNN){1|H<1>,2|C<3>}	N(CC[6]N)(H)2	121.7550	0.523	4	122.2869	0.785	8	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NMnN)(NHH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NMnN)(NHH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	120.1921	1.142	22	120.1360	1.168	26	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NMnN)(NHH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NMnN)(NHH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN){1|H<1>,2|C<3>}	N(CC[6]N)(H)2	119.8273	0.678	4	120.1360	1.168	26	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NMnN)(NHH)	C[6](N[6]C[6]Mn)(C[6]N[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NMnN)(NHH)	C[6](N[6]C[6]Mn)(C[6]N[6]H)(CNN){1|C<3>,1|H<1>}	N(CC[6]N)(H)2	119.0142	1.019	6	119.0142	1.038	6	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	120.8320	0.851	4	120.2627	2.183	8	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN){1|H<1>,2|C<3>}	N(CC[6]N)(H)2	119.6935	1.872	4	120.2627	2.183	8	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]N[6]H)(CNN){1|C<3>,1|H<1>}	N(CC[6]N)(H)2	122.1760	0.133	2	122.1760	0.018	2	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	120.6403	0.235	3	120.7346	0.059	7	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN){1|H<1>,2|C<3>}	N(CC[6]N)(H)2	120.8053	0.254	4	120.7346	0.059	7	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]N[6]Ni)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]N[6]Ni)(C[6]C[6]H)(CNN){1|C<3>,1|H<1>}	N(CC[6]N)(H)2	120.4973	0.131	3	120.4973	0.017	3	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NZnH)(NHH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NZnH)(NHH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	118.5520	0.177	2	118.5520	0.031	2	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NZnN)(NHH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NZnN)(NHH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CNN){1|H<1>,2|C<3>}	N(CC[6]N)(H)2	120.7175	0.146	2	120.7175	0.021	2	120.3967	1.692	70	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:N[6]-3:C-3:	C-3:O-1:O-1:	C(C[6]N[6]2)(NOO)2	C[6](N[6]C[6]H)2(CNN)	N(CC[6]N)(O)2	C(C[6]N[6]2)(NOO)2	C[6](N[6]C[6]H)2(CNN){1|C<3>,1|N<3>,2|H<1>}	N(CC[6]N)(O)2	121.6280	1.156	4	119.9692	4.812	10	119.9692	4.812	10	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:N[6]-3:C-3:	C-3:O-1:O-1:	C(C[6]N[6]2)(NOO)2	C[6](N[6]C[6]H)2(CNN)	N(CC[6]N)(O)2	C(C[6]N[6]2)(NOO)2	C[6](N[6]C[6]H)2(CNN){1|N<3>,4|H<1>}	N(CC[6]N)(O)2	118.8633	2.047	6	119.9692	4.812	10	119.9692	4.812	10	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NHH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CC[6a]N)	N(CC[6a]C[6])(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(NHH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CC[6a]N){2|C<3>}	N(CC[6a]C[6])(H)2	120.3335	0.005	2	120.3335	0.000	2	121.2470	2.503	3	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NHH)	C[6](C[6]C[6]O)2(CC[6a]N)	N(CC[6a]C[6])(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(NHH)	C[6](C[6]C[6]O)2(CC[6a]N){1|C<4>,4|H<1>}	N(CC[6a]C[6])(H)2	123.0740	0.000	1	123.0740	0.000	1	121.2470	2.503	3	120.3435	1.893	93	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	C[6](C[6]C[6]O)2(CC[5a]N)	N(C[6a]C[6a]2)(CC[5a]C[6])(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	C[6](C[6]C[6]O)2(CC[5a]N){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[5a]C[6])(H)	119.4110	0.000	1	119.4110	0.000	1	119.4110	0.000	1	118.1091	2.313	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:3:1:	C[6]-3:N-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(NCC)	C[6](C[6]O[6]O)2(CNN)	N(C[6a]C[6a]2)(CC[6]N)(H)	C(C[6]C[6]2)(NC[6a]H)(NCC)	C[6](C[6]O[6]O)2(CNN){1|C<4>}	N(C[6a]C[6a]2)(CC[6]N)(H)	120.5100	0.000	1	120.5100	0.000	1	119.0897	1.519	3	118.1091	2.313	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:3:1:	C[6]-3:N-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)2	C[6](C[6]N[6]O)2(CNN)	N(C[6a]C[6a]2)(CC[6]N)(H)	C(C[6]C[6]2)(NC[6a]H)2	C[6](C[6]N[6]O)2(CNN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]N)(H)	118.3795	0.108	2	118.3795	0.012	2	119.0897	1.519	3	118.1091	2.313	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:3:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]N[6])(NMn2)(NHN)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN)	N(CC[6]N)(NMnC)(H)	C(C[6]C[6]N[6])(NMn2)(NHN)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(NMnC)(H)	116.6947	0.970	3	116.6947	0.941	3	116.6947	0.941	3	118.1091	2.313	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]C[6])(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CC[6a]N){2|C<3>}	N(C[6a]C[6a]2)(CC[6a]C[6])(H)	118.1090	1.734	2	118.1090	3.006	2	118.1090	3.006	2	118.1091	2.313	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	C[6](C[6]C[6]O)2(CC[5a]N)	N(CC[5a]C[6])(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	C[6](C[6]C[6]O)2(CC[5a]N){1|C<4>,4|H<1>}	N(CC[5a]C[6])(CCHH)(H)	121.6545	0.166	2	121.6545	0.028	2	121.6545	0.028	2	120.7194	0.745	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:4:1:	C[6]-3:C-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CCC)(NCH)	C[6](C[6]N[6]O)2(CCN)	N(CC[6]C)(CC3)(H)	C(C[6]C[6]2)(CCC)(NCH)	C[6](C[6]N[6]O)2(CCN){1|C<3>,2|C<4>}	N(CC[6]C)(CC3)(H)	120.5340	0.000	1	120.5340	0.000	1	120.5340	0.000	1	120.7194	0.745	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:4:1:	C[6]-3:N-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)2	C[6](C[6]O[6]O)2(CNN)	N(CC[6]N)(CH3)(H)	C(C[6]C[6]2)(NCH)2	C[6](C[6]O[6]O)2(CNN){1|C<4>}	N(CC[6]N)(CH3)(H)	121.1085	0.678	2	121.1085	0.460	2	121.1085	0.460	2	120.7194	0.745	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]N)	N(CC[6a]C[6])(CCCH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]N){1|C<3>,2|H<1>}	N(CC[6a]C[6])(CCCH)(H)	119.7905	0.381	2	119.7905	0.145	2	120.1038	0.623	4	120.7194	0.745	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6]O)2(CC[6a]N)	N(CC[6a]C[6])(CCHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6]O)2(CC[6a]N){1|C<4>,4|H<1>}	N(CC[6a]C[6])(CCHH)(H)	119.6010	0.000	1	119.6010	0.000	1	120.1038	0.623	4	120.7194	0.745	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[6]-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6]O)2(CC[6a]N)	N(CC[6a]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6]O)2(CC[6a]N){1|C<4>,4|H<1>}	N(CC[6a]C[6])(CC[6a]HH)(H)	121.2330	0.000	1	121.2330	0.000	1	120.1038	0.623	4	120.7194	0.745	9	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:3:3:	3:4:4:	C[6]-3:N-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(NC[6a]H)(NCC)	C[6](C[6]O[6]O)2(CNN)	N(CC[6]N)(CH3)2	C(C[6]C[6]2)(NC[6a]H)(NCC)	C[6](C[6]O[6]O)2(CNN){1|C<4>}	N(CC[6]N)(CH3)2	121.5075	1.094	2	121.5075	1.197	2	121.5075	1.197	2	121.5075	1.197	2	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:4:3:	3:4:1:	C[6]-3:C[6a]-3:N-3:	C[6]-3:P[6]-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]P[6])(C[6a]C[6a]2)(NCH)	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CC[6a]N)	N(CC[6a]C[6])(CCHH)(H)	C(C[6]C[6]P[6])(C[6a]C[6a]2)(NCH)	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CC[6a]N){2|C<3>}	N(CC[6a]C[6])(CCHH)(H)	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	3:4:3:	3:4:4:	C[6]-3:C[6a]-3:N-3:	C[6,6a]-3:C[6]-4:C-3:	C-3:S-4:S-4:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(NSS)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CC[6a]N)	N(CC[6a]C[6])(SC[6a]OO)2	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(NSS)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CC[6a]N){3|C<3>,3|H<1>}	N(CC[6a]C[6])(SC[6a]OO)2	118.0520	0.000	1	118.0520	0.000	1	118.0520	0.000	1	118.0520	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	4:3:3:	3:3:1:	C[6]-3:N-3:N-3:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]Zr)(NC[6a]H)	C[6](C[6]C[6]ZrO)(C[6]C[6]H)(CNN)	N(C[6a]C[6a]2)(CC[6]N)(H)	C(C[6]C[6]2)(NC[6a]Zr)(NC[6a]H)	C[6](C[6]C[6]ZrO)(C[6]C[6]H)(CNN){1|C<3>,2|C<4>}	N(C[6a]C[6a]2)(CC[6]N)(H)	118.6380	0.000	1	118.6380	0.000	1	118.6380	0.000	1	118.6380	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	4:3:3:	3:3:3:	C[6a]-3:N-3:C[6]-3:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:B[5]-3:	C(C[6a]C[6a]2)(NC[6a]B[5])(C[6]C[6]2)	C[6](C[6]C[6]RhH)(C[6]C[6]H)(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]C[6])(B[5]O[5]2)	C(C[6a]C[6a]2)(NC[6a]B[5])(C[6]C[6]2)	C[6](C[6]C[6]RhH)(C[6]C[6]H)(CC[6a]N){1|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[6a]C[6])(B[5]O[5]2)	119.0800	0.000	1	119.0800	0.000	1	119.0800	0.000	1	119.0800	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	4:4:3:	3:3:1:	C[6]-3:C[6a]-3:N-3:	C[6,6]-4:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(NCH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]N)	N(CC[6a]C[6])(CCO)(H)	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(NCH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CC[6a]N){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	N(CC[6a]C[6])(CCO)(H)	123.4610	0.000	1	123.4610	0.000	1	123.4610	0.000	1	121.7818	4.688	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:3:	4:4:3:	3:3:1:	C[6a]-3:C[6]-3:N-3:	C[6]-4:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]N)	N(CC[6a]C[6])(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6a]N){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N(CC[6a]C[6])(CCO)(H)	121.2220	2.270	3	121.2220	5.153	3	121.2220	5.153	3	121.7818	4.688	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:4:	3:3:3:	3:3:1:	C[6]-3:N-3:C-4:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[6a]H)(CH3)	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]O)(CCN)	N(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6,6a]C[6])(NC[6a]H)(CH3)	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]O)(CCN){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[6]C)(H)	115.9000	0.000	1	115.9000	0.000	1	115.9000	0.000	1	117.7976	0.793	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:4:	3:3:3:	3:3:1:	C[6]-3:N-3:C-4:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(CCHH)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	N(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(NC[6a]H)(CCHH)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]C)(H)	117.9340	0.000	1	117.9340	0.000	1	117.9701	0.479	11	117.7976	0.793	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:4:	3:3:3:	3:3:1:	C[6]-3:N-3:C-4:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(CH3)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN)	N(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(NC[6a]H)(CH3)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN){2|C<3>}	N(C[6a]C[6a]2)(CC[6]C)(H)	118.2140	0.000	2	118.2140	0.000	2	117.9701	0.479	11	117.7976	0.793	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:4:	3:3:3:	3:3:1:	C[6]-3:N-3:C-4:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(CH3)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	N(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(NC[6a]H)(CH3)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[6]C)(H)	117.6869	0.543	7	117.6869	0.294	7	117.9701	0.479	11	117.7976	0.793	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:4:	3:3:3:	3:3:1:	C[6]-3:N-3:C-4:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(CH3)	C[6](C[6]C[6]O)2(CCN)	N(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(NC[6a]H)(CH3)	C[6](C[6]C[6]O)2(CCN){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]C)(H)	119.5010	0.000	1	119.5010	0.000	1	117.9701	0.479	11	117.7976	0.793	12	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:3:4:	4:2:3:	3:3:1:	C[6]-3:N-3:C-4:	C[6,6]-4:N[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6]N[6])(NC[6a]H)(CH3)	C[6](C[6,6]C[6,6]2H)(N[6]C[6])(CCN)	N(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6,6]N[6])(NC[6a]H)(CH3)	C[6](C[6,6]C[6,6]2H)(N[6]C[6])(CCN){2|C<3>,2|H<1>,3|C<4>}	N(C[6a]C[6a]2)(CC[6]C)(H)	120.0160	0.000	1	120.0160	0.000	1	120.0160	0.000	1	120.0160	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:2:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:N-2:H-1:	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	N(CC[6]C)(NC)(H)	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|C<3>,2|H<1>}	N(CC[6]C)(NC)(H)	118.7760	0.000	1	118.7760	0.000	1	118.7760	0.000	1	118.7760	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:3:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN)	N(CC[6]C)(NCH)(H)	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN){2|C<3>}	N(CC[6]C)(NCH)(H)	116.7640	0.000	1	116.7640	0.000	1	117.4050	3.953	4	117.4050	3.953	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:3:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	N(CC[6]C)(NCH)(H)	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	N(CC[6]C)(NCH)(H)	115.7320	0.000	1	115.7320	0.000	1	117.4050	3.953	4	117.4050	3.953	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:3:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	N(CC[6]C)(NHS)(H)	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	N(CC[6]C)(NHS)(H)	116.8340	0.000	1	116.8340	0.000	1	117.4050	3.953	4	117.4050	3.953	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:3:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]N[6]O)2(CCN)	N(CC[6]C)(NHH)(H)	C(C[6]C[6]2)(CH3)(NHN)	C[6](C[6]N[6]O)2(CCN){1|C<3>,2|C<4>}	N(CC[6]C)(NHH)(H)	120.2900	0.000	1	120.2900	0.000	1	117.4050	3.953	4	117.4050	3.953	4	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCN)	N(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[5,6]O)(C[6]C[6]O)(CCN){1|C<4>,1|H<1>,2|C<3>}	N(CC[6]C)(CCHH)(H)	118.9253	0.788	3	118.9253	0.620	3	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	N(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]C)(CCHH)(H)	118.1110	0.000	1	118.3097	0.420	3	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	N(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|C<3>,2|H<1>}	N(CC[6]C)(CCHH)(H)	119.0340	0.000	1	118.3097	0.420	3	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	N(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|Cl<1>,1|C<3>,1|H<1>}	N(CC[6]C)(CCHH)(H)	117.7840	0.000	1	118.3097	0.420	3	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN)	N(CC[6]C)(CH3)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCN){1|Cl<1>,1|C<3>,1|H<1>}	N(CC[6]C)(CH3)(H)	116.8540	0.567	2	116.8540	0.322	2	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN)	N(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCN){1|C<3>,1|H<1>}	N(CC[6]C)(CCHH)(H)	117.9870	0.836	2	117.9870	0.699	2	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]O)2(CCN)	N(CC[6]C)(CH3)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6]O)2(CCN){3|C<3>}	N(CC[6]C)(CH3)(H)	117.9320	0.000	1	117.9320	0.000	1	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]N[6]O)2(CCN)	N(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]N[6]O)2(CCN){1|C<3>,2|C<4>}	N(CC[6]C)(CCHH)(H)	119.8550	0.086	2	119.8550	0.007	2	118.3868	1.128	13	118.3868	1.128	13	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	4:3:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN)	N(CC[6a]HH)(CC[6]C)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCN){2|C<3>}	N(CC[6a]HH)(CC[6]C)(H)	117.7480	0.314	2	117.7480	0.099	2	118.4370	1.473	3	118.4370	1.473	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:3:3:	4:3:1:	C[6]-3:C-4:N-3:	C[6]-3:C[6]-3:C-3:	C-4:C-3:H-1:	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]N[6]O)2(CCN)	N(CC[6a]HH)(CC[6]C)(H)	C(C[6]C[6]2)(CH3)(NCH)	C[6](C[6]N[6]O)2(CCN){1|C<3>,2|C<4>}	N(CC[6a]HH)(CC[6]C)(H)	119.8150	0.000	1	119.8150	0.000	1	118.4370	1.473	3	118.4370	1.473	3	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:4:3:	3:1:1:	C[6]-3:C-4:N-3:	C[6]-3:P[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6]P[6])(CH3)(NHH)	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN)	N(CC[6]C)(H)2	C(C[6]C[6]P[6])(CH3)(NHH)	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN){2|C<3>}	N(CC[6]C)(H)2	121.4510	0.000	1	121.4510	0.000	1	121.4510	0.000	1	121.4510	0.000	1	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP2	C	C[6]	N	3:4:3:	3:4:3:	3:4:1:	C[6]-3:C-4:N-3:	C[6]-3:P[6]-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6]P[6])(CH3)(NCH)	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN)	N(CC[6]C)(CCHH)(H)	C(C[6]C[6]P[6])(CH3)(NCH)	C[6](C[6]C[6,6a]O)(P[6]O[6]OO)(CCN){2|C<3>}	N(CC[6]C)(CCHH)(H)	119.7380	0.304	2	119.7380	0.092	2	119.7380	0.092	2	119.7380	0.092	2	119.2967	12.748	1091	119.2960	12.736	1092
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO)	N(CC[6]O)(CCHH)(H)	C(C[6]C[6]2)(NCH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNO){1|C<4>,2|C<3>}	N(CC[6]O)(CCHH)(H)	116.5270	0.000	1	116.5270	0.000	1	116.5270	0.000	1	116.4567	0.136	3	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:1:	3:3:3:	3:4:1:	C[6]-3:N-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:N-4:H-1:	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO)	N(CC[6]O)(NH3)(H)	C(C[6]C[6]2)(NHN)(O)	C[6](C[6]C[6]H)2(CNO){1|N<3>,2|H<1>}	N(CC[6]O)(NH3)(H)	116.4215	0.514	2	116.4215	0.264	2	116.4215	0.264	2	116.4567	0.136	3	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:1:	4:4:3:	3:4:3:	C[6]-3:N-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6a]-3:S-4:C-3:	C(C[6]C[6]2)(NC[6a]S)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	C(C[6]C[6]2)(NC[6a]S)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHN){1|C<4>,2|H<1>,4|C<3>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	126.3070	0.000	1	126.3070	0.000	1	126.3070	0.000	1	126.3070	0.000	1	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:2:	2:2:3:	3:3:3:	C[6]-3:N-3:C-2:	C[6]-2:C[6]-2:C-3:	C[6]-3:C-3:N-3:	C(C[6]C[6]2)(NC[6]N)(CO)	C[6](C[6]C[6])2(CCN)	N(C[6]C[6]2)(CC[6]C)(NHH)	C(C[6]C[6]2)(NC[6]N)(CO)	C[6](C[6]C[6])2(CCN){1|C<2>}	N(C[6]C[6]2)(CC[6]C)(NHH)	112.9380	0.000	1	112.9380	0.000	1	112.9380	0.000	1	112.9380	0.000	1	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:2:	3:3:3:	3:1:1:	C[6]-3:N-3:N-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(NO)	C[6](C[6]C[6]H)2(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]2)(NHH)(NO)	C[6](C[6]C[6]H)2(CNN){1|N<3>,2|H<1>}	N(CC[6]N)(H)2	117.7100	0.000	1	117.7100	0.000	1	117.7100	0.000	1	117.7100	0.000	1	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:2:	3:3:3:	4:3:1:	C[6]-3:N-3:O-2:	C[6,6a]-3:C[6]-3:C-3:	C[3x6]-4:C-3:H-1:	C(C[6]C[6,6a]C[6])(NC[3x6]H)(OMg)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CNO)	N(C[3x6]C[6,6]3)(CC[6]O)(H)	C(C[6]C[6,6a]C[6])(NC[3x6]H)(OMg)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CNO){1|Mg<4>,1|C<4>,1|H<1>,2|C<3>}	N(C[3x6]C[6,6]3)(CC[6]O)(H)	117.3480	0.000	1	117.3480	0.000	1	117.3480	0.000	1	117.3480	0.000	1	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:3:	2:2:3:	3:4:4:	C[6]-3:C[6a]-3:N-3:	O[6]-2:N[6]-2:C-3:	C-3:S-4:C-4:	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N){1|H<1>,2|C<3>}	N(CC[6a]C[6])(SC[6a]OO)(CH3)	118.9130	0.000	1	117.5435	3.751	2	117.5435	3.751	2	117.5435	3.751	2	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:3:	2:2:3:	3:4:4:	C[6]-3:C[6a]-3:N-3:	O[6]-2:N[6]-2:C-3:	C-3:S-4:C-4:	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(C[6]N[6]O[6])(C[6a]C[6a]2)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CC[6a]N){3|C<3>}	N(CC[6a]C[6])(SC[6a]OO)(CH3)	116.1740	0.000	1	117.5435	3.751	2	117.5435	3.751	2	117.5435	3.751	2	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NCdO)(NHH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NCdO)(NHH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	120.5160	0.000	1	120.5160	0.000	1	120.6833	0.037	3	120.6833	0.037	3	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiN)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	120.8930	0.000	1	120.8930	0.000	1	120.6833	0.037	3	120.6833	0.037	3	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:N-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN)	N(CC[6]N)(H)2	C(C[6]C[6]N[6])(NNiO)(NHH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)(H)2	120.6410	0.000	1	120.6410	0.000	1	120.6833	0.037	3	120.6833	0.037	3	118.4590	10.583	13	118.4590	10.583	13
930	762	956	0:SP2_SP2_SP3	C	C[6]	N	3:3:3:	3:3:3:	3:3:1:	C[6]-3:N-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(NCC)	C[6](C[6]O[6]O)2(CNN)	N(C[6a]C[6a]2)(CC[6]N)(H)	C(C[6]C[6]2)(NC[6a]H)(NCC)	C[6](C[6]O[6]O)2(CNN){1|C<4>}	N(C[6a]C[6a]2)(CC[6]N)(H)	119.1570	0.000	1	119.1570	0.000	1	119.1570	0.000	1	119.1570	0.000	1	118.4590	10.583	13	118.4590	10.583	13
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:2:1:	3:3:3:	3:	C[6]-3:S-2:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS)	S(CC[6]S)	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS){1|C<4>,4|H<1>}	S(CC[6]S)	125.2319	0.471	8	125.2319	0.221	8	125.1937	0.207	9	125.1937	0.207	9	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:2:1:	3:3:3:	3:	C[6]-3:S-2:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(SC[6])(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS)	S(CC[6]S)	C(C[6]C[6]2)(SC[6])(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS){1|C<4>,4|H<1>}	S(CC[6]S)	124.8880	0.000	1	124.8880	0.000	1	125.1937	0.207	9	125.1937	0.207	9	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:2:1:	4:3:3:	3:	C[6]-3:S-2:S-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]N[6])(CSS)	S(CC[6]S)	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]N[6])(CSS){6|C<3>}	S(CC[6]S)	121.9610	0.000	1	121.9610	0.000	1	121.5755	0.297	2	121.5755	0.297	2	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:2:1:	4:3:3:	3:	C[6]-3:S-2:S-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a]N[6])(CSS)	S(CC[6]S)	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a]N[6])(CSS){1|O<2>,2|H<1>,4|C<3>}	S(CC[6]S)	121.1900	0.000	1	121.1900	0.000	1	121.5755	0.297	2	121.5755	0.297	2	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:2:3:	3:	C[6]-3:N-3:S-1:	C[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6])(NCH)(S)	C[6](C[6]C[6]O)(O[6]C[6])(CNS)	S(CC[6]N)	C(C[6]C[6]O[6])(NCH)(S)	C[6](C[6]C[6]O)(O[6]C[6])(CNS){1|C<3>,1|H<1>,1|S<1>}	S(CC[6]N)	121.1195	0.098	2	121.1195	0.010	2	121.1195	0.010	2	121.1195	0.010	2	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCH)(S)	C[6](C[6]C[6]H)2(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NCH)(S)	C[6](C[6]C[6]H)2(CNS){3|N<3>}	S(CC[6]N)	120.3315	1.112	6	120.3315	1.236	6	120.4265	1.071	30	120.3104	1.453	31	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]N[6]O)2(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]N[6]O)2(CNS){1|C<3>,2|C<4>}	S(CC[6]N)	121.9710	0.000	1	121.9710	0.000	1	120.4265	1.071	30	120.3104	1.453	31	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CNS){2|C<3>}	S(CC[6]N)	121.9430	0.000	1	121.9430	0.000	1	120.4265	1.071	30	120.3104	1.453	31	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNS){1|C<3>,2|H<1>}	S(CC[6]N)	119.9675	0.064	2	119.9675	0.004	2	120.4265	1.071	30	120.3104	1.453	31	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS){1|N<3>,2|H<1>}	S(CC[6]N)	120.3111	1.139	16	120.3478	1.031	20	120.4265	1.071	30	120.3104	1.453	31	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NHH)(S)	C[6](C[6]C[6]H)2(CNS){3|N<3>}	S(CC[6]N)	120.4947	0.082	4	120.3478	1.031	20	120.4265	1.071	30	120.3104	1.453	31	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	3:3:3:	3:	C[6]-3:N-3:S-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]N[6])(NC[6]H)(S)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CNS)	S(CC[6]N)	C(C[6]C[6]N[6])(NC[6]H)(S)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CNS){1|H<1>,2|C<3>}	S(CC[6]N)	116.8270	0.000	1	116.8270	0.000	1	116.8270	0.000	1	120.3104	1.453	31	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	4:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NCC)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NCC)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS){1|C<4>,4|H<1>}	S(CC[6]N)	117.1290	0.000	1	117.1290	0.000	1	118.2930	1.085	3	118.2930	1.085	3	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	4:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]C)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NC[6a]C)(S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CNS){1|C<4>,4|H<1>}	S(CC[6]N)	118.6120	0.000	1	118.6120	0.000	1	118.2930	1.085	3	118.2930	1.085	3	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:3:1:	4:3:3:	3:	C[6]-3:N-3:S-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CNS)	S(CC[6]N)	C(C[6]C[6]2)(NC[6a]H)(S)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CNS){1|C<2>,1|H<1>,5|C<3>}	S(CC[6]N)	119.1380	0.000	1	119.1380	0.000	1	118.2930	1.085	3	118.2930	1.085	3	121.0334	5.399	50	121.0334	5.399	50
930	762	977	0:SP2_SP-NON_SP2	C	C[6]	S	3:4:1:	4:3:3:	3:	C[6]-3:C-4:S-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CH3)(S)	C[6](C[6]C[6]HH)(C[6]C[6]S)(CCS)	S(CC[6]C)	C(C[6]C[6]2)(CH3)(S)	C[6](C[6]C[6]HH)(C[6]C[6]S)(CCS){1|C<3>,1|C<4>,2|H<1>}	S(CC[6]C)	118.3453	0.101	3	118.3453	0.010	3	118.3453	0.010	3	118.3453	0.010	3	121.0334	5.399	50	121.0334	5.399	50
930	762	983	0:SP2_SP1_SP2	C	C[6,6]	C	3:2:1:	4:4:3:	3:1:	C[6,6]-3:C-2:H-1:	C[6,6]-4:C[6,6]-4:C-3:	C-3:N-1:	C(C[6,6]C[6,6]2)(CN)(H)	C[6,6](C[6,6]C[6]2H)2(CCH)	C(CC[6,6]H)(N)	C(C[6,6]C[6,6]2)(CN)(H)	C[6,6](C[6,6]C[6]2H)2(CCH){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C(CC[6,6]H)(N)	122.7510	0.000	1	122.7510	0.000	1	122.7510	0.000	1	122.7510	0.000	1	121.9403	5.399	3	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6,6]	C	3:2:2:	4:4:3:	3:1:	C[6,6]-3:C-2:C-2:	C[3x6]-4:C[6,6]-4:C-3:	C-3:N-1:	C(C[6,6]C[3x6]C[6,6])(CN)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC)	C(CC[6,6]C)(N)	C(C[6,6]C[3x6]C[6,6])(CN)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC){1|C<3>,3|C<4>,3|H<1>}	C(CC[6,6]C)(N)	121.5350	3.132	2	121.5350	9.812	2	121.5350	9.812	2	121.5350	9.812	2	121.9403	5.399	3	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	2:2:3:	3:2:	C[6]-3:C-2:Br-1:	C[6]-2:C[6]-2:C-3:	C-3:C-2:	C(C[6]C[6]2)(CC)(Br)	C[6](C[6]C[6])2(CBrC)	C(CC[6]Br)(CN)	C(C[6]C[6]2)(CC)(Br)	C[6](C[6]C[6])2(CBrC){1|C<3>}	C(CC[6]Br)(CN)	124.3305	0.257	2	124.3305	0.066	2	124.3305	0.066	2	124.3305	0.066	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	3:2:3:	3:1:	C[6]-3:C-2:H-1:	C[6,6]-3:O[6]-2:C-3:	C-3:N-1:	C(C[6]C[6,6]O[6])(CN)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6,6])(CCH)	C(CC[6]H)(N)	C(C[6]C[6,6]O[6])(CN)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6,6])(CCH){1|S<2>,2|H<1>,3|C<3>}	C(CC[6]H)(N)	118.3540	0.000	1	118.3540	0.000	1	120.0836	2.025	5	120.0836	2.025	5	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	3:2:3:	3:1:	C[6]-3:C-2:H-1:	C[6,6]-3:O[6]-2:C-3:	C-3:N-1:	C(C[6]C[6,6]O[6])(CN)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCH)	C(CC[6]H)(N)	C(C[6]C[6,6]O[6])(CN)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCH){1|C<4>,2|H<1>,3|C<3>}	C(CC[6]H)(N)	121.9000	0.000	1	120.5160	1.453	4	120.0836	2.025	5	120.0836	2.025	5	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	3:2:3:	3:1:	C[6]-3:C-2:H-1:	C[6,6]-3:O[6]-2:C-3:	C-3:N-1:	C(C[6]C[6,6]O[6])(CN)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCH)	C(CC[6]H)(N)	C(C[6]C[6,6]O[6])(CN)(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCH){1|S<2>,2|H<1>,3|C<3>}	C(CC[6]H)(N)	120.0547	0.950	3	120.5160	1.453	4	120.0836	2.025	5	120.0836	2.025	5	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	3:3:3:	3:1:	C[6]-3:C-2:H-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(H)	C(C[6]C[6]2)(CH)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(CC[6]H)(H)	106.8380	0.000	1	106.8380	0.000	1	106.8380	0.000	1	122.2943	106.218	4	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	3:3:3:	3:1:	C[6]-3:C-2:H-1:	N[5,6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]N[5,6]C[6])(CN)(H)	C[6](N[5,6]C[5,6,6a]C[5])(C[6]C[6a]C[6])(CCH)	C(CC[6]H)(N)	C(C[6]N[5,6]C[6])(CN)(H)	C[6](N[5,6]C[5,6,6a]C[5])(C[6]C[6a]C[6])(CCH){1|C<4>,2|H<1>,5|C<3>}	C(CC[6]H)(N)	127.3075	0.097	2	127.4463	0.063	3	127.4463	0.063	3	122.2943	106.218	4	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	3:3:3:	3:1:	C[6]-3:C-2:H-1:	N[5,6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]N[5,6]C[6])(CN)(H)	C[6](N[5,6]C[5,6,6a]C[5])(C[6]C[6a]C[6])(CCH)	C(CC[6]H)(N)	C(C[6]N[5,6]C[6])(CN)(H)	C[6](N[5,6]C[5,6,6a]C[5])(C[6]C[6a]C[6])(CCH){2|C<4>,2|H<1>,4|C<3>}	C(CC[6]H)(N)	127.7240	0.000	1	127.4463	0.063	3	127.4463	0.063	3	122.2943	106.218	4	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	3:3:3:	3:3:	C[6]-3:C-2:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:	C(C[6]C[6]2)(CC)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(CCC)	C(C[6]C[6]2)(CC)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>}	C(CC[6]H)(CCC)	122.2430	0.000	1	122.2430	0.000	1	122.2430	0.000	1	122.2430	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	4:2:3:	3:1:	C[6]-3:C-2:H-1:	C[6]-4:O[6]-2:C-3:	C-3:N-1:	C(C[6]C[6]O[6])(CN)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)	C(CC[6]H)(N)	C(C[6]C[6]O[6])(CN)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCH){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]H)(N)	122.3410	0.000	1	122.3410	0.000	1	122.3410	0.000	1	122.3410	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	4:3:3:	3:1:	C[6]-3:C-2:H-1:	C[6]-4:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(CC[6]H)(N)	C(C[6]C[6]2)(CN)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]H)(N)	122.0215	0.783	2	122.0215	0.613	2	122.0673	0.313	3	122.0673	0.313	3	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	4:3:3:	3:1:	C[6]-3:C-2:H-1:	C[6]-4:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCH)	C(CC[6]H)(N)	C(C[6]C[6]2)(CN)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCH){1|C<4>,1|O<2>,2|H<1>}	C(CC[6]H)(N)	122.1590	0.000	1	122.1590	0.000	1	122.0673	0.313	3	122.0673	0.313	3	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	4:3:3:	3:2:	C[6]-3:C-2:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-2:	C(C[6]C[6]2)(CC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH)	C(CC[6]H)(CC)	C(C[6]C[6]2)(CC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]H)(CC)	125.7880	0.000	1	125.7880	0.000	1	125.4050	5.815	3	125.4050	5.815	3	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	4:3:3:	3:2:	C[6]-3:C-2:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-2:	C(C[6]C[6]2)(CC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH)	C(CC[6]H)(CC[6a])	C(C[6]C[6]2)(CC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]H)(CC[6a])	125.2135	3.378	2	125.2135	11.410	2	125.4050	5.815	3	125.4050	5.815	3	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:1:	4:4:3:	3:1:	C[6]-3:C-2:H-1:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)(H)	C[6](C[6]C[6]HH)2(CCH)	C(CC[6]H)(N)	C(C[6]C[6]2)(CN)(H)	C[6](C[6]C[6]HH)2(CCH){1|N<3>,4|H<1>}	C(CC[6]H)(N)	122.2960	0.000	1	122.2960	0.000	1	122.2960	0.000	1	122.2960	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	2:2:3:	3:1:	C[6]-3:C-2:C-2:	S[6]-2:S[6]-2:C-3:	C-3:N-1:	C(C[6]S[6]2)(CN)2	C[6](S[6]C[6])2(CCC)	C(CC[6]C)(N)	C(C[6]S[6]2)(CN)2	C[6](S[6]C[6])2(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(N)	120.2135	0.793	2	120.2135	0.628	2	120.2135	0.628	2	120.2135	0.628	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	2:3:3:	3:1:	C[6]-3:C-2:S-2:	O[6]-2:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]O[6])(CN)(SC)	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCS)	C(CC[6]S)(N)	C(C[6]C[6]O[6])(CN)(SC)	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCS){1|H<1>,2|C<3>}	C(CC[6]S)(N)	121.1520	0.000	1	121.1520	0.000	1	121.1520	0.000	1	121.1520	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:2:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-2:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]O)(C[6]C[6])(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]O)(C[6]C[6])(CCC){1|C<3>,1|O<2>}	C(CC[6]C)(N)	123.9030	5.832	2	123.9030	34.015	2	123.9030	34.015	2	123.9030	34.015	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:N-1:	C(C[6]C[6,6a]2)(CN)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]2)(CN)2	C[6](C[6,6a]C[6,6a]C[6a])2(CCC){1|N<3>,2|H<1>,4|C<3>}	C(CC[6]C)(N)	124.4703	0.901	7	124.4703	0.812	7	124.4703	0.812	7	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC){1|H<1>,1|N<3>,3|C<3>}	C(CC[6]C)(N)	123.3100	5.898	4	123.3293	21.233	8	123.3293	21.233	8	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC){1|H<1>,1|O<2>,3|C<3>}	C(CC[6]C)(N)	123.3485	3.842	4	123.3293	21.233	8	123.3293	21.233	8	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC){1|C<3>,1|C<4>,1|N<3>}	C(CC[6]C)(N)	121.3395	0.295	2	121.1212	0.477	30	121.1212	0.477	30	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC){1|C<3>,1|C<4>,1|O<2>}	C(CC[6]C)(N)	120.5870	1.957	2	121.1212	0.477	30	121.1212	0.477	30	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC){1|C<4>,2|H<1>}	C(CC[6]C)(N)	122.1485	0.081	2	121.1212	0.477	30	121.1212	0.477	30	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|C<3>}	C(CC[6]C)(N)	120.9275	0.153	2	121.1212	0.477	30	121.1212	0.477	30	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|C<4>}	C(CC[6]C)(N)	121.0276	0.330	10	121.1212	0.477	30	121.1212	0.477	30	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC){1|O<2>,2|C<3>}	C(CC[6]C)(N)	121.2334	0.838	8	121.1212	0.477	30	121.1212	0.477	30	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]H)2(CCC){1|O<2>,2|C<4>}	C(CC[6]C)(N)	120.8723	0.482	4	121.1212	0.477	30	121.1212	0.477	30	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:N[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]N[6])(CN)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]N[6])(CN)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CCC){2|C<3>,2|C<4>}	C(CC[6]C)(N)	121.5870	1.324	4	121.5870	1.754	4	122.0070	8.552	6	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:N[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]N[6])(CN)2	C[6](C[6]N[6]Cl)(N[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]N[6])(CN)2	C[6](C[6]N[6]Cl)(N[6]C[6]H)(CCC){1|C<3>,1|H<1>}	C(CC[6]C)(N)	122.8470	5.948	2	122.8470	35.381	2	122.0070	8.552	6	122.0315	5.801	51	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:4:3:	3:1:	C[6]-3:C-2:C-2:	C[5a,6]-3:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[5a,6]C[6])(CN)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCC)	C(CC[6]C)(N)	C(C[6]C[5a,6]C[6])(CN)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCC){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]C)(N)	122.5553	1.939	6	122.5553	3.758	6	122.5553	3.758	6	123.0266	3.305	36	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6,6a]-3:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5]C[6]H)(CCC){1|S<2>,3|H<1>,5|C<3>}	C(CC[6]C)(N)	122.5245	0.928	2	122.5245	0.862	2	123.2120	3.347	28	123.0266	3.305	36	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6,6a]-3:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCC){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]C)(N)	123.0866	1.675	16	123.2672	3.224	24	123.2120	3.347	28	123.0266	3.305	36	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6,6a]-3:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCC){1|S<2>,2|C<3>,3|H<1>}	C(CC[6]C)(N)	123.6284	2.087	8	123.2672	3.224	24	123.2120	3.347	28	123.0266	3.305	36	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6,6a]-3:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]C[6])(CN)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCC){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]C)(N)	123.2375	3.785	2	123.2375	14.327	2	123.2120	3.347	28	123.0266	3.305	36	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	3:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-3:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCC){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]C)(N)	121.8450	1.199	2	121.8450	1.438	2	121.8450	1.438	2	123.0266	3.305	36	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	4:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC){1|C<3>,1|H<1>,2|C<4>}	C(CC[6]C)(N)	122.2960	0.356	2	122.0110	0.321	56	122.0110	0.321	56	122.0110	0.321	56	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	4:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC){1|C<3>,3|C<4>}	C(CC[6]C)(N)	122.0132	0.576	52	122.0110	0.321	56	122.0110	0.321	56	122.0110	0.321	56	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	4:3:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-4:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC){1|C<4>,1|N<3>,2|H<1>}	C(CC[6]C)(N)	121.6685	0.445	2	122.0110	0.321	56	122.0110	0.321	56	122.0110	0.321	56	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	4:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[5,6]CH)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[5,6]CH)2(CCC){1|N<3>,2|C<4>,2|H<1>}	C(CC[6]C)(N)	121.9215	0.484	2	121.9215	0.235	2	122.4037	0.378	6	122.4037	0.378	6	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	4:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	C(CC[6]C)(N)	122.2260	0.447	2	122.2260	0.200	2	122.4037	0.378	6	122.4037	0.378	6	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	4:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)2(CCC){1|C<3>,4|H<1>}	C(CC[6]C)(N)	123.2350	0.000	1	123.0635	0.059	2	122.4037	0.378	6	122.4037	0.378	6	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:2:2:	4:4:3:	3:1:	C[6]-3:C-2:C-2:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CN)2	C[6](C[6]C[6]HH)2(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(N)	122.8920	0.000	1	123.0635	0.059	2	122.4037	0.378	6	122.4037	0.378	6	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	2:2:3:	3:1:	C[6]-3:C-3:C-2:	S[6]-2:S[6]-2:C-3:	C-3:N-1:	C(C[6]S[6]2)(COO)(CN)	C[6](S[6]C[6])2(CCC)	C(CC[6]C)(N)	C(C[6]S[6]2)(COO)(CN)	C[6](S[6]C[6])2(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(N)	118.5315	0.617	2	118.5315	0.381	2	118.5315	0.381	2	118.5315	0.381	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	2:2:3:	3:2:	C[6]-3:N-3:C-2:	C[6]-2:C[6]-2:C-3:	C-3:O-2:	C(C[6]C[6]2)(NC[6]N)(CO)	C[6](C[6]C[6])2(CCN)	C(CC[6]N)(OH)	C(C[6]C[6]2)(NC[6]N)(CO)	C[6](C[6]C[6])2(CCN){1|C<2>}	C(CC[6]N)(OH)	111.4460	0.000	1	111.4460	0.000	1	111.4460	0.000	1	111.4460	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	2:2:3:	3:3:	C[5]-3:C[6]-3:C-2:	C[6]-2:C[6]-2:C-3:	C-3:N-3:	C(C[5]C[5]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6])2(CC[5]C)	C(CC[5]C[6])(NOO)	C(C[5]C[5]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6])2(CC[5]C){1|C<3>}	C(CC[5]C[6])(NOO)	110.4505	0.194	2	110.4505	0.038	2	110.4505	0.038	2	110.4505	0.038	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	2:4:3:	3:1:	C[6]-3:C[6a]-3:C-2:	S[6]-2:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]S[6])(C[6a]C[6a]2)(CN)	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CC[6a]C)	C(CC[6a]C[6])(N)	C(C[6]C[6]S[6])(C[6a]C[6a]2)(CN)	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CC[6a]C){2|C<3>}	C(CC[6a]C[6])(N)	119.7130	0.000	1	119.7130	0.000	1	119.7130	0.000	1	119.7130	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:2:3:	3:1:	C[6]-3:C-3:C-2:	N[6]-3:N[6]-2:C-3:	C-3:N-1:	C(C[6]N[6]2)(CNO)(CN)	C[6](N[6]C[6]Zn)(N[6]C[6])(CCC)	C(CC[6]C)(N)	C(C[6]N[6]2)(CNO)(CN)	C[6](N[6]C[6]Zn)(N[6]C[6])(CCC){3|C<3>}	C(CC[6]C)(N)	116.9700	0.000	1	116.9700	0.000	1	116.9700	0.000	1	116.9700	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[6]-3:C-2:	N[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5a]C)	C(CC[5a]C[6])(N)	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5a]C){1|C<3>,2|H<1>}	C(CC[5a]C[6])(N)	113.0395	0.349	2	113.0395	0.122	2	114.2485	2.033	4	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[6]-3:C-2:	N[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[5a]C)	C(CC[5a]C[6])(N)	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[5a]C){1|C<3>,2|H<1>}	C(CC[5a]C[6])(N)	115.4575	0.363	2	115.4575	0.132	2	114.2485	2.033	4	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:N-1:	C(C[6]C[6,6a]2)(COO)(CN)	C[6](C[6,6a]C[6,6a]C[6a])2(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]2)(COO)(CN)	C[6](C[6,6a]C[6,6a]C[6a])2(CCC){1|N<3>,2|H<1>,4|C<3>}	C(CC[6]C)(N)	120.3150	0.000	1	120.3150	0.000	1	120.3150	0.000	1	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(CC[6a]O)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6,6a]C[6])(CC[6a]O)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC){1|H<1>,1|O<2>,3|C<3>}	C(CC[6]C)(N)	118.1960	0.000	1	118.1960	0.000	1	118.1960	0.000	1	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CCC)(CN)	C[6](C[6]C[6]O)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CCC)(CN)	C[6](C[6]C[6]O)2(CCC){1|C<3>,2|N<3>}	C(CC[6]C)(N)	118.1590	0.458	2	118.1590	0.210	2	118.1888	4.018	15	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(CC[6a]H)(CN)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(CC[6a]H)(CN)	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(CC[6]C)(N)	115.3523	0.866	3	115.3523	0.750	3	118.1888	4.018	15	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC){1|C<3>,2|H<1>}	C(CC[6]C)(N)	119.9720	1.325	6	119.0457	2.563	10	118.1888	4.018	15	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|C<3>}	C(CC[6]C)(N)	117.4400	0.653	3	119.0457	2.563	10	118.1888	4.018	15	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|C<4>}	C(CC[6]C)(N)	118.3050	0.000	1	119.0457	2.563	10	118.1888	4.018	15	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-3:N[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]N[6])(CC[6]O)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]N[6])(CC[6]O)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC){1|C<3>,2|H<1>}	C(CC[6]C)(N)	115.6220	0.000	1	115.6220	0.000	1	116.4415	1.343	2	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-3:N[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]N[6])(CHN)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]N[6])(CHN)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC){1|C<3>,2|H<1>}	C(CC[6]C)(N)	117.2610	0.000	1	117.2610	0.000	1	116.4415	1.343	2	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:C[5]-3:C-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[5]C)	C(CC[5]C[6])(N)	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC[5]C){1|N<3>,2|C<3>,2|H<1>}	C(CC[5]C[6])(N)	119.7730	0.000	1	119.7730	0.000	1	119.7730	0.000	1	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6]-3:N-3:C-2:	N[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]N[6])(NMnO)(CN)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(CC[6]N)(N)	C(C[6]C[6]N[6])(NMnO)(CN)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(N)	121.1650	0.000	1	121.1650	0.000	1	121.1650	0.000	1	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6]-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6]H)2(CC[6a]C)	C(CC[6a]C[6])(N)	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6]H)2(CC[6a]C){1|N<3>,2|C<4>}	C(CC[6a]C[6])(N)	115.7770	0.000	1	115.7770	0.000	1	115.7770	0.000	1	117.6129	5.800	26	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:	C[6]-3:C-3:C-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-2:	C(C[6]C[6,6a]C[6])(CC[6a]O)(CC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCC)	C(CC[6]C)(CC[6a])	C(C[6]C[6,6a]C[6])(CC[6a]O)(CC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCC){2|H<1>,3|C<3>}	C(CC[6]C)(CC[6a])	124.7860	0.000	1	124.7860	0.000	1	124.7860	0.000	1	120.7240	33.000	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:N-2:	C(C[6]C[6]2)(CCC)(CN)	C[6](C[6]C[6]O)2(CCC)	C(CC[6]C)(NCu)	C(C[6]C[6]2)(CCC)(CN)	C[6](C[6]C[6]O)2(CCC){1|C<3>,2|N<3>}	C(CC[6]C)(NCu)	116.6620	0.000	1	116.6620	0.000	1	116.6620	0.000	1	120.7240	33.000	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:1:	C[6]-3:C-3:C-2:	C[4,6]-4:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[4,6]C[6])(COO)(CN)	C[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[4,6]C[6])(COO)(CN)	C[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCC){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]C)(N)	118.7900	0.086	2	118.7900	0.007	2	118.7900	0.007	2	119.0788	0.217	6	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-4:C[6]-3:C-3:	C-3:N-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC){1|C<3>,3|C<4>}	C(CC[6]C)(N)	119.2232	0.525	4	119.2232	0.276	4	119.2232	0.276	4	119.0788	0.217	6	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:2:	C[6]-3:C-3:C-2:	C[6]-4:C[6]-3:C-3:	C-3:C-2:	C(C[6]C[6]2)(CHH)(CC)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCC)	C(CC[6]C)(CC)	C(C[6]C[6]2)(CHH)(CC)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCC){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]C)(CC)	114.4760	0.000	1	114.4760	0.000	1	114.4760	0.000	1	114.4760	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	4:4:3:	3:1:	C[6]-3:C-3:C-2:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(N)	119.1870	0.000	1	119.1870	0.000	1	119.1870	0.000	1	119.4705	0.161	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:3:2:	4:4:3:	3:1:	C[6a]-3:C[6]-3:C-2:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6]HH)2(CC[6a]C)	C(CC[6a]C[6])(N)	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)	C[6](C[6]C[6]HH)2(CC[6a]C){1|N<3>,2|C<3>,2|H<1>}	C(CC[6a]C[6])(N)	119.7540	0.000	1	119.7540	0.000	1	119.7540	0.000	1	119.4705	0.161	2	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:4:2:	2:2:3:	3:1:	C[6]-3:Si-4:C-2:	S[6]-2:Se[6]-2:C-3:	C-3:N-1:	C(C[6]Se[6]S[6])(SiC3)(CN)	C[6](S[6]C[6,6a])(Se[6]C[6])(CSiC)	C(CC[6]Si)(N)	C(C[6]Se[6]S[6])(SiC3)(CN)	C[6](S[6]C[6,6a])(Se[6]C[6])(CSiC){2|C<3>,2|H<1>}	C(CC[6]Si)(N)	116.1150	0.000	1	116.1150	0.000	1	116.1150	0.000	1	116.1150	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:4:2:	2:4:3:	3:1:	C[6]-3:C-4:C-2:	S[6]-2:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]S[6])(CH3)(CN)	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CCC)	C(CC[6]C)(N)	C(C[6]C[6]S[6])(CH3)(CN)	C[6](S[6]C[6,6a])(C[6]O[6]HH)(CCC){2|C<3>}	C(CC[6]C)(N)	118.6130	0.000	1	118.6130	0.000	1	118.6130	0.000	1	118.6130	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:4:2:	4:3:3:	3:3:	C[6]-3:P-4:C-2:	C[6]-4:C[6]-3:C-3:	C-3:C-3:	C(C[6]C[6]2)(PC[6a]2O)(CC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCP)	C(CC[6a]P)(CC[6]P)	C(C[6]C[6]2)(PC[6a]2O)(CC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCP){1|C<4>,4|H<1>}	C(CC[6a]P)(CC[6]P)	121.8193	0.163	3	121.8193	0.027	3	121.8193	0.027	3	121.8193	0.027	3	121.2742	9.535	224	121.2830	9.462	227
930	762	983	0:SP2_SP1_SP2	C	C[6]	C	3:4:2:	4:4:3:	3:1:	C[6]-3:Si-4:C-2:	C[6]-4:C[6]-4:C-3:	C-3:N-1:	C(C[6]C[6]2)(SiC3)(CN)	C[6](C[6]C[6]HH)2(CSiC)	C(CC[6]Si)(N)	C(C[6]C[6]2)(SiC3)(CN)	C[6](C[6]C[6]HH)2(CSiC){1|O<2>,4|H<1>}	C(CC[6]Si)(N)	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	121.2742	9.535	224	121.2830	9.462	227
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:3:4:	3:3:3:	3:2:2:1:	C[6]-3:N-3:P-4:	N[6]-3:C[6]-3:C-3:	C-3:O-2:O-2:O-1:	C(C[6]C[6]N[6])(NC[6a]Pt)(PO3)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNP)	P(CC[6]N)(OC)2(O)	C(C[6]C[6]N[6])(NC[6a]Pt)(PO3)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CNP){1|C<3>,2|H<1>}	P(CC[6]N)(OC)2(O)	118.6630	0.000	1	118.6630	0.000	1	118.6630	0.000	1	118.6630	0.000	1	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:N-3:	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHP)	P(C[6a]C[6a]2)2(CC[6]H)(NSiZn)	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHP){1|C<3>,1|H<1>,1|P<4>}	P(C[6a]C[6a]2)2(CC[6]H)(NSiZn)	119.9470	0.000	1	119.9470	0.000	1	119.9470	0.000	1	123.5168	9.551	4	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CHP)	P(C[6a]C[6a]2)2(NC[6a]Al)(CC[6]H)	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]Al)(CC[6]H)	124.0500	0.000	1	124.0500	0.000	1	124.7067	5.832	3	123.5168	9.551	4	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHP)	P(C[6a]C[6a]2)2(NC[6a]Zn)(CC[6]H)	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHP){1|C<3>,1|H<1>,1|N<3>}	P(C[6a]C[6a]2)2(NC[6a]Zn)(CC[6]H)	127.3820	0.000	1	125.0350	11.017	2	124.7067	5.832	3	123.5168	9.551	4	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHP)	P(C[6a]C[6a]2)2(NC[6a]Zn)(CC[6]H)	C(C[6]C[6]N[6])(PC[6a]2N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]Zn)(CC[6]H)	122.6880	0.000	1	125.0350	11.017	2	124.7067	5.832	3	123.5168	9.551	4	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[3x6]-3:C[6]-3:C-3:	C-3:C-4:C-4:N-2:	C(C[6]N[3x6]C[6])(PCCN)(H)	C[6](N[3x6]Ge[3x6]C[3x6])(C[6]C[6]H)(CHP)	P(CC[6]H)(CCCH)2(NSi)	C(C[6]N[3x6]C[6])(PCCN)(H)	C[6](N[3x6]Ge[3x6]C[3x6])(C[6]C[6]H)(CHP){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	P(CC[6]H)(CCCH)2(NSi)	129.1910	0.000	1	129.1910	0.000	1	129.1910	0.000	1	130.2733	2.315	3	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:1:	3:3:3:	3:4:4:2:	C[6]-3:P-4:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:S-2:	C(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6,6a]Mg)(C[6]C[6]H)(CHP)	P(CC[6]H)(CCCH)2(SMg)	C(C[6]C[6]N[6])(PCCS)(H)	C[6](N[6]C[6,6a]Mg)(C[6]C[6]H)(CHP){1|H<1>,2|C<3>}	P(CC[6]H)(CCCH)2(SMg)	130.8145	1.695	2	130.8145	2.873	2	130.8145	2.873	2	130.2733	2.315	3	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:2:	4:3:3:	3:3:3:1:	C[6]-3:P-4:C-2:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:O-1:	C(C[6]C[6]2)(PC[6a]2O)(CC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCP)	P(C[6a]C[6a]2)2(CC[6]C)(O)	C(C[6]C[6]2)(PC[6a]2O)(CC)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCP){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(CC[6]C)(O)	118.4933	0.130	3	118.4933	0.017	3	118.4933	0.017	3	118.4933	0.017	3	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:3:	3:3:3:	3:3:3:3:	C[6]-3:P-4:C-3:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[6]C[6]N[6])(PC[6a]3)(CRuN)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCP)	P(C[6a]C[6a]2)3(CC[6]C)	C(C[6]C[6]N[6])(PC[6a]3)(CRuN)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(CC[6]C)	124.4060	1.489	2	124.4060	2.218	2	124.4060	2.218	2	124.4060	2.218	2	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	3:4:4:	3:2:3:	3:3:3:1:	C[6]-3:P-4:P-4:	C[6,6a]-3:O[6]-2:C-3:	C[6a]-3:C[6a]-3:C-3:O-1:	C(C[6]C[6,6a]O[6])(PC[6a]2O)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CPP)	P(C[6a]C[6a]2)2(CC[6]P)(O)	C(C[6]C[6,6a]O[6])(PC[6a]2O)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CPP){1|H<1>,4|C<3>}	P(C[6a]C[6a]2)2(CC[6]P)(O)	118.8115	4.338	2	118.8115	18.819	2	118.8115	18.819	2	118.8115	18.819	2	122.8839	22.539	16	122.8839	22.539	16
930	762	992	0:SP2_SP2_SP3	C	C[6]	P	4:3:4:	4:4:3:	3:2:2:1:	C[6]-4:C[6]-3:P-4:	C[6]-4:C[6]-4:C-3:	C-3:O-2:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P)	P(CC[6]2)(OC[6a])2(O)	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	P(CC[6]2)(OC[6a])2(O)	120.6770	0.000	1	120.6770	0.000	1	120.6770	0.000	1	120.6770	0.000	1	122.8839	22.539	16	122.8839	22.539	16
930	769	818	0:SP2_SP2_SP2	C	C[4a]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H)	C(C[5]N[5]S[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H){2|C<3>}	126.4273	0.630	12	126.4273	0.396	12	126.4273	0.396	12	126.5072	0.447	13	128.5505	8.563	23	128.5505	8.563	23
930	769	818	0:SP2_SP2_SP2	C	C[4a]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	N[5]-3:Se[5]-2:C-3:	C(C[5]Se[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4a]H)	C(C[5]Se[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|C<3>}	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4a]H){2|C<3>}	127.4670	0.000	1	127.4670	0.000	1	127.4670	0.000	1	126.5072	0.447	13	128.5505	8.563	23	128.5505	8.563	23
930	769	818	0:SP2_SP2_SP2	C	C[4a]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]C)(C[4a]C[4a]O)(CC[5]H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H)	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]C)(C[4a]C[4a]O)(CC[5]H){1|O<1>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H){2|C<3>}	130.6080	0.000	1	130.6080	0.000	1	131.2067	6.465	10	131.2067	6.465	10	128.5505	8.563	23	128.5505	8.563	23
930	769	818	0:SP2_SP2_SP2	C	C[4a]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H)	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H){2|C<3>}	131.9343	1.056	3	132.1415	0.501	8	131.2067	6.465	10	131.2067	6.465	10	128.5505	8.563	23	128.5505	8.563	23
930	769	818	0:SP2_SP2_SP2	C	C[4a]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H)	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|O<1>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H){2|C<3>}	132.2658	0.518	5	132.1415	0.501	8	131.2067	6.465	10	131.2067	6.465	10	128.5505	8.563	23	128.5505	8.563	23
930	769	818	0:SP2_SP2_SP2	C	C[4a]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4a]H)	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4a]H){2|C<3>}	124.3270	0.000	1	124.3270	0.000	1	131.2067	6.465	10	131.2067	6.465	10	128.5505	8.563	23	128.5505	8.563	23
930	769	930	0:SP2_SP2_SP2	C	C[4a]	C	3:3:1:	3:3:3:	3:4:3:	C[4a]-3:C-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:C-4:N-3:	C(C[4a]C[4a]2)(CCN)(H)	C[4a](C[4a]C[4a]O)2(CCH)	C(CC[4a]H)(CH3)(NHH)	C(C[4a]C[4a]2)(CCN)(H)	C[4a](C[4a]C[4a]O)2(CCH){1|C<3>}	C(CC[4a]H)(CH3)(NHH)	124.1070	0.000	1	124.1070	0.000	1	124.1070	0.000	1	124.1070	0.000	1	124.1070	0.000	1	124.1070	0.000	1
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:2:3:	3:	C[4a]-3:N-3:H-1:	N[4a]-3:S[4a]-2:C-3:	C-3:	C(C[4a]N[4a]S[4a])(NOO)(H)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN)	H(CC[4a]N)	C(C[4a]N[4a]S[4a])(NOO)(H)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN){1|N<2>,2|C<3>}	H(CC[4a]N)	120.2500	0.147	3	120.2500	0.022	3	120.2500	0.022	3	120.2500	0.022	3	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[4a]-3:C-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[4a]C[4a]2)(CCN)(H)	C[4a](C[4a]C[4a]O)2(CCH)	H(CC[4a]C)	C(C[4a]C[4a]2)(CCN)(H)	C[4a](C[4a]C[4a]O)2(CCH){1|C<3>}	H(CC[4a]C)	117.9650	0.000	1	117.9650	0.000	1	117.9650	0.000	1	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]C)(C[4a]C[4a]O)(CC[5]H)	H(CC[4a]C[5])	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]C)(C[4a]C[4a]O)(CC[5]H){1|O<1>}	H(CC[4a]C[5])	114.6740	0.000	1	114.6740	0.000	1	115.6876	2.209	22	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	H(CC[4a]C[5])	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|C<3>}	H(CC[4a]C[5])	115.0020	1.951	4	114.3688	1.825	9	115.6876	2.209	22	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	H(CC[4a]C[5])	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|O<1>}	H(CC[4a]C[5])	113.8622	0.272	5	114.3688	1.825	9	115.6876	2.209	22	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[5]N[5]S[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	H(CC[4a]C[5])	C(C[5]N[5]S[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|C<3>}	H(CC[4a]C[5])	116.8118	0.306	11	116.8118	0.094	11	115.6876	2.209	22	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[5]Se[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H)	H(CC[4a]C[5])	C(C[5]Se[5]N[5])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5]H){1|C<3>}	H(CC[4a]C[5])	116.2050	0.000	1	116.2050	0.000	1	115.6876	2.209	22	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5a]H)	H(CC[4a]C[5a])	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[5a]H){1|C<3>}	H(CC[4a]C[5a])	112.6030	0.000	1	112.6030	0.000	1	112.6030	0.000	1	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	951	0:SP2_SP-NON_SP2	C	C[4a]	H	3:3:1:	3:3:3:	3:	C[6]-3:C[4a]-3:H-1:	C[4a]-3:C[4a]-3:C-3:	C-3:	C(C[6]C[6]N[6])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[6]H)	H(CC[4a]C[6])	C(C[6]C[6]N[6])(C[4a]C[4a]2)(H)	C[4a](C[4a]C[4a]O)2(CC[6]H){1|O<2>}	H(CC[4a]C[6])	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	115.6739	2.554	25	116.1642	4.349	28	116.1642	4.349	28
930	769	956	0:SP2_SP2_SP2	C	C[4a]	N	3:3:1:	3:2:3:	3:1:1:	C[4a]-3:N-3:H-1:	N[4a]-3:S[4a]-2:C-3:	C-3:O-1:O-1:	C(C[4a]N[4a]S[4a])(NOO)(H)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN)	N(CC[4a]H)(O)2	C(C[4a]N[4a]S[4a])(NOO)(H)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN){1|N<2>,2|C<3>}	N(CC[4a]H)(O)2	119.4527	0.333	3	119.4527	0.111	3	119.4527	0.111	3	119.4527	0.111	3	119.4527	0.111	3	119.4527	0.111	3
930	769	983	0:SP2_SP1_SP2	C	C[4a]	C	3:2:2:	3:3:3:	3:1:	C[4a]-3:C-2:C-2:	C[4a]-3:C[4a]-3:C-3:	C-3:N-1:	C(C[4a]C[4a]2)(CN)2	C[4a](C[4a]C[4a]C)(C[4a]C[4a]O)(CCC)	C(CC[4a]C)(N)	C(C[4a]C[4a]2)(CN)2	C[4a](C[4a]C[4a]C)(C[4a]C[4a]O)(CCC){1|O<1>}	C(CC[4a]C)(N)	121.6335	2.043	2	121.6335	4.173	2	121.6335	4.173	2	121.6335	4.173	2	121.6335	4.173	2	121.6335	4.173	2
930	770	770	0:SP2_SP2_SP2	C	B	B	3:3:2:	4:3:3:	4:3:3:	B-3:B-3:N-2:	C[5]-4:C-3:N-3:	C[5]-4:C-3:N-3:	C(BC[5]N)2(NC)	B(C[5]C[5]2Fe)(CBN)(NCC)	B(C[5]C[5]2Fe)(CBN)(NCC)	C(BC[5]N)2(NC)	B(C[5]C[5]2Fe)(CBN)(NCC)	B(C[5]C[5]2Fe)(CBN)(NCC)	111.5360	0.000	1	111.5360	0.000	1	111.5360	0.000	1	111.5360	0.000	1	111.5360	0.000	1	111.5360	0.000	1
930	770	880	0:SP2_SP2_SP3	C	B	Si	3:3:4:	3:3:3:	4:4:4:3:	B-3:C-3:Si-4:	C[6a]-3:C-3:C-3:	C-4:C-4:C-4:C-3:	C(BC[6a]C)(CC[5a]H)(SiC3)	B(C[6a]C[6a]2)(CSiC)2	Si(CH3)3(CBC)	C(BC[6a]C)(CC[5a]H)(SiC3)	B(C[6a]C[6a]2)(CSiC)2	Si(CH3)3(CBC)	119.7325	2.106	2	119.7325	4.437	2	119.7325	4.437	2	119.7325	4.437	2	118.7170	14.198	5	118.7170	14.198	5
930	770	880	0:SP2_SP2_SP3	C	B	Si	3:3:4:	4:3:3:	4:4:4:3:	C-3:B-3:Si-4:	C[5]-4:C-3:N-3:	C-4:C-4:C-4:C-3:	C(CC[6a]B)(BC[5]N)(SiC3)	B(C[5]C[5]2Fe)(CSiC)(NCC)	Si(CH3)3(CBC)	C(CC[6a]B)(BC[5]N)(SiC3)	B(C[5]C[5]2Fe)(CSiC)(NCC)	Si(CH3)3(CBC)	115.3535	2.370	2	115.3535	5.615	2	115.3535	5.615	2	115.3535	5.615	2	118.7170	14.198	5	118.7170	14.198	5
930	770	880	0:SP2_SP2_SP3	C	B	Si	3:4:3:	3:3:3:	4:4:4:3:	B-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-4:C-4:C-4:C-3:	C(BC[6a]2)(SiC3)(CHN)	B(C[6a]C[6a]2)2(CSiC)	Si(CH3)3(CBC)	C(BC[6a]2)(SiC3)(CHN)	B(C[6a]C[6a]2)2(CSiC)	Si(CH3)3(CBC)	123.4130	0.000	1	123.4130	0.000	1	123.4130	0.000	1	123.4130	0.000	1	118.7170	14.198	5	118.7170	14.198	5
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:1:	3:2:2:	4:3:1:	B-3:C-3:H-1:	C-3:O-2:O-2:	C-4:C-3:H-1:	C(BOO)(CCH)(H)	B(CCH)(OH)2	C(CCHH)(CBH)(H)	C(BOO)(CCH)(H)	B(CCH)(OH)2	C(CCHH)(CBH)(H)	122.8880	0.000	1	122.8880	0.000	1	122.8880	0.000	1	122.8880	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:1:	3:3:3:	3:1:1:	B-3:C-3:H-1:	N-3:C-3:C-3:	C-3:H-1:H-1:	C(BCN)(CHH)(H)	B(NC[6a]2)(CCH)2	C(CBH)(H)2	C(BCN)(CHH)(H)	B(NC[6a]2)(CCH)2	C(CBH)(H)2	125.1680	0.657	4	125.1680	0.431	4	125.1680	0.431	4	125.1680	0.431	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:1:	3:3:3:	3:3:1:	B-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	P-3:C-3:H-1:	C(BC[6a]2)(CHP)(H)	B(C[6a]C[6a]2)2(CCH)	C(PC[6a]2)(CBH)(H)	C(BC[6a]2)(CHP)(H)	B(C[6a]C[6a]2)2(CCH)	C(PC[6a]2)(CBH)(H)	122.7520	0.000	1	122.7520	0.000	1	122.7520	0.000	1	122.7520	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:1:	3:3:3:	3:3:3:	C-3:B-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:B[5]-3:C-3:	C(CC[6a]B[5])(BC[6a]2)(H)	B(C[6a]C[6a]2)2(CCH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CBH)	C(CC[6a]B[5])(BC[6a]2)(H)	B(C[6a]C[6a]2)2(CCH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CBH)	132.2520	2.985	6	132.2520	8.911	6	132.2520	8.911	6	132.2520	8.911	6	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:1:	4:4:3:	4:3:1:	B-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C-4:C-3:H-1:	C(BC[5]2)(CCH)(H)	B(C[5]C[5]2Fe)2(CCH)	C(CC3)(CBH)(H)	C(BC[5]2)(CCH)(H)	B(C[5]C[5]2Fe)2(CCH)	C(CC3)(CBH)(H)	126.0010	0.000	1	126.0010	0.000	1	126.0010	0.000	1	126.0010	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:2:	4:3:3:	3:4:3:	B-3:C-3:C-2:	C[5]-4:C-3:N-3:	B-3:C-4:C-3:	C(BC[5]N)(CBC)(CC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(BC[5]N)(CH3)(CBC)	C(BC[5]N)(CBC)(CC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(BC[5]N)(CH3)(CBC)	122.1940	0.000	1	122.1940	0.000	1	122.1940	0.000	1	122.1940	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:1:1:	3:3:1:	C[6a]-3:C-3:B-3:	C-3:Br-1:Br-1:	C[6a]-3:C-3:Br-1:	C(C[6a]C[6a]2)(CC[6a]Br)(BBr2)	B(CC[6a]C)(Br)2	C(C[6a]C[6a]2)(CC[6a]B)(Br)	C(C[6a]C[6a]2)(CC[6a]Br)(BBr2)	B(CC[6a]C)(Br)2	C(C[6a]C[6a]2)(CC[6a]B)(Br)	118.9410	0.000	1	118.9410	0.000	1	118.9410	0.000	1	118.9410	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:2:2:	3:3:3:	C-3:C-3:B-3:	C-3:O-2:O-2:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CSiC)(BOO)	B(CCC)(OB)(OH)	C(C[6a]C[6a]2)(CSiC)(CBC)	C(CC[6a]C)(CSiC)(BOO)	B(CCC)(OB)(OH)	C(C[6a]C[6a]2)(CSiC)(CBC)	114.2430	0.000	1	114.2430	0.000	1	114.2430	0.000	1	114.2430	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:2:2:	4:4:3:	C-3:C-3:B-3:	C-3:O-2:O-2:	Si-4:C-4:C-3:	C(CC[6a]C)(CSiC)(BOO)	B(CCC)(OB)(OH)	C(SiC3)(CH3)(CBC)	C(CC[6a]C)(CSiC)(BOO)	B(CCC)(OB)(OH)	C(SiC3)(CH3)(CBC)	123.1700	0.000	1	123.1700	0.000	1	123.1700	0.000	1	123.1700	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:1:	3:3:3:	B-3:C-3:C-3:	C[6a]-3:C-3:Br-1:	C[6a]-3:C-3:C-3:	C(BC[6a]Br)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Br)	C(C[6a]C[6a]2)(CSiC)(CBC)	C(BC[6a]Br)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Br)	C(C[6a]C[6a]2)(CSiC)(CBC)	113.8670	0.000	1	113.8670	0.000	1	113.8670	0.000	1	113.3545	0.525	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:1:	3:3:3:	B-3:C-3:C-3:	C[6a]-3:C-3:Cl-1:	C[6a]-3:C-3:C-3:	C(BC[6a]Cl)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Cl)	C(C[6a]C[6a]2)(CSiC)(CBC)	C(BC[6a]Cl)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Cl)	C(C[6a]C[6a]2)(CSiC)(CBC)	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	113.3545	0.525	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:1:	4:4:3:	B-3:C-3:C-3:	C[6a]-3:C-3:Br-1:	Si-4:C-4:C-3:	C(BC[6a]Br)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Br)	C(SiC3)(CH3)(CBC)	C(BC[6a]Br)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Br)	C(SiC3)(CH3)(CBC)	123.3950	0.000	1	123.3950	0.000	1	123.3950	0.000	1	123.8985	0.507	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:1:	4:4:3:	B-3:C-3:C-3:	C[6a]-3:C-3:Cl-1:	Si-4:C-4:C-3:	C(BC[6a]Cl)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Cl)	C(SiC3)(CH3)(CBC)	C(BC[6a]Cl)(CC[6a]C)(CSiC)	B(C[6a]C[6a]2)(CCC)(Cl)	C(SiC3)(CH3)(CBC)	124.4020	0.000	1	124.4020	0.000	1	124.4020	0.000	1	123.8985	0.507	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:2:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OB)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OB)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	122.8260	0.016	2	122.8260	0.000	2	121.0272	10.038	14	121.0272	10.038	14	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:2:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	120.4948	1.387	5	120.4948	1.924	5	121.0272	10.038	14	121.0272	10.038	14	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:2:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OC[6])	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OC[6])	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	124.6640	0.000	1	124.6640	0.000	1	121.0272	10.038	14	121.0272	10.038	14	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:2:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OC[6a])	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(OC[6a])	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	123.1320	0.000	1	123.1320	0.000	1	121.0272	10.038	14	121.0272	10.038	14	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:2:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]O)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(ON)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	119.6918	4.699	5	119.6918	22.084	5	121.0272	10.038	14	121.0272	10.038	14	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	B[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(BC[6a]2)(CB[5]H)	B(C[6a]C[6a]2)2(CC[6a]C)	C(B[5]O[5]2)(CC[6a]B)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CB[5]H)	B(C[6a]C[6a]2)2(CC[6a]C)	C(B[5]O[5]2)(CC[6a]B)(H)	121.1377	0.618	4	121.1377	0.381	4	121.1377	0.381	4	121.1377	0.381	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]C)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]C)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	127.1728	0.714	4	127.1728	0.510	4	127.1728	0.510	4	122.0265	29.961	10	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:N-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]N)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]C)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]N)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]C)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	118.6690	0.000	1	118.6690	0.000	1	119.4635	1.262	2	122.0265	29.961	10	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C-3:N-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]N)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]N)(CC[6a]C)	B(C[6a]C[6a]2)(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	120.2580	0.000	1	120.2580	0.000	1	119.4635	1.262	2	122.0265	29.961	10	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(BC[6a]2)(CC[6a]2)	B(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]B)	C(C[6a]C[6a]2)(BC[6a]2)(CC[6a]2)	B(C[6a]C[6a]2)2(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]B)	122.7430	1.604	2	122.7430	2.572	2	122.7430	2.572	2	122.0265	29.961	10	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:B-3:C-3:	C[6a]-3:N-3:C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(BC[6a]N)(CC[6a]C)	B(C[6a]C[6a]2)(NC[3x6]C)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	C(C[6a]C[6a]2)(BC[6a]N)(CC[6a]C)	B(C[6a]C[6a]2)(NC[3x6]C)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]B)(CC[6a]C)	113.5805	1.230	2	113.5805	1.512	2	113.5805	1.512	2	122.0265	29.961	10	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:3:4:	C[6a]-3:C-3:B-3:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:Si-4:	C(C[6a]C[6a]2)(CC[5a]Si)(BC[6a]2)	B(C[6a]C[6a]2)2(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	C(C[6a]C[6a]2)(CC[5a]Si)(BC[6a]2)	B(C[6a]C[6a]2)2(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	130.0350	0.000	1	130.0350	0.000	1	130.0350	0.000	1	130.0350	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(CC3)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(CC3)(H)	118.9800	0.000	1	118.9800	0.000	1	119.9237	0.924	3	119.9237	0.924	3	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(CCHH)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(CCHH)(H)	120.3955	0.716	2	120.3955	0.513	2	119.9237	0.924	3	119.9237	0.924	3	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:4:4:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:	C(C[6a]C[6a]2)(BC[6a]2)(CCC)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(CCHH)2	C(C[6a]C[6a]2)(BC[6a]2)(CCC)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(CCHH)2	125.8930	0.000	1	125.8930	0.000	1	125.8930	0.000	1	126.2505	0.256	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	3:4:4:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:C-4:	C(C[6a]C[6a]2)(BC[6a]2)(CSiC)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(SiC3)(CH3)	C(C[6a]C[6a]2)(BC[6a]2)(CSiC)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[6a]B)(SiC3)(CH3)	126.6080	0.000	1	126.6080	0.000	1	126.6080	0.000	1	126.2505	0.256	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	4:3:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:H-1:	C(C[6a]C[6a]2)(BC[6a]2)(CBH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(BC[6a]3)(CC[6a]B)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CBH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(BC[6a]3)(CC[6a]B)(H)	118.2470	0.000	1	118.2470	0.000	1	118.2470	0.000	1	118.2725	4.146	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	4:3:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[5]HH)(CC[6a]B)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CCH)	B(C[6a]C[6a]2)2(CC[6a]C)	C(CC[5]HH)(CC[6a]B)(H)	116.9160	1.121	2	116.9160	1.258	2	116.9160	1.258	2	118.2725	4.146	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	3:3:3:	4:3:1:	C[6a]-3:B-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C[3]-4:C-3:H-1:	C(C[6a]C[6a]2)(BC[6a]2)(CC[3]H)	B(C[6a]C[6a]2)2(CC[6a]C)	C(C[3]C[3]2H)(CC[6a]B)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CC[3]H)	B(C[6a]C[6a]2)2(CC[6a]C)	C(C[3]C[3]2H)(CC[6a]B)(H)	121.0110	0.000	1	121.0110	0.000	1	121.0110	0.000	1	118.2725	4.146	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	4:3:3:	3:3:3:	C-3:B-3:C-3:	C[5]-4:C-3:N-3:	C[6a]-3:B-3:C-3:	C(CC[6a]B)(BC[5]N)(CPtC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(C[6a]C[6a]2)(BC[5]N)(CBC)	C(CC[6a]B)(BC[5]N)(CPtC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(C[6a]C[6a]2)(BC[5]N)(CBC)	121.5700	0.184	2	121.5700	0.034	2	121.5700	0.034	2	120.2518	2.345	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	4:3:3:	3:3:3:	C[6a]-3:B-3:C-3:	C[5]-4:C-3:N-3:	C-3:B-3:C-3:	C(C[6a]C[6a]2)(BC[5]N)(CBC)	B(C[5]C[5]2Fe)(CC[6a]C)(NCC)	C(CC[6a]B)(BC[5]N)(CPtC)	C(C[6a]C[6a]2)(BC[5]N)(CBC)	B(C[5]C[5]2Fe)(CC[6a]C)(NCC)	C(CC[6a]B)(BC[5]N)(CPtC)	118.9335	0.224	2	118.9335	0.050	2	118.9335	0.050	2	120.2518	2.345	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:3:	4:3:3:	3:3:4:	C[6a]-3:B-3:C-3:	C[5]-4:C-3:N-3:	C-3:B-3:Si-4:	C(C[6a]C[6a]2)(BC[5]N)(CSiB)	B(C[5]C[5]2Fe)(CC[6a]C)(NCC)	C(CC[6a]B)(BC[5]N)(SiC3)	C(C[6a]C[6a]2)(BC[5]N)(CSiB)	B(C[5]C[5]2Fe)(CC[6a]C)(NCC)	C(CC[6a]B)(BC[5]N)(SiC3)	121.8715	1.199	2	121.8715	1.437	2	121.8715	1.437	2	121.8715	1.437	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:4:	3:3:3:	3:3:1:	B-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	N[6]-3:C-3:H-1:	C(BC[6a]2)(CN[6]H)(CH3)	B(C[6a]C[6a]2)2(CCC)	C(N[6]C[6]2)(CBC)(H)	C(BC[6a]2)(CN[6]H)(CH3)	B(C[6a]C[6a]2)2(CCC)	C(N[6]C[6]2)(CBC)(H)	115.5405	0.534	2	115.5405	0.285	2	115.5405	0.285	2	115.1395	0.376	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:4:	3:3:3:	3:3:1:	B-3:C-3:Si-4:	C[6a]-3:C-3:C-3:	C[5a]-3:C-3:H-1:	C(BC[6a]C)(CC[5a]H)(SiC3)	B(C[6a]C[6a]2)(CSiC)2	C(C[5a]C[5a]2)(CSiB)(H)	C(BC[6a]C)(CC[5a]H)(SiC3)	B(C[6a]C[6a]2)(CSiC)2	C(C[5a]C[5a]2)(CSiB)(H)	114.7385	0.446	2	114.7385	0.199	2	114.7385	0.199	2	115.1395	0.376	4	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:3:4:	4:3:3:	3:3:3:	C-3:B-3:Si-4:	C[5]-4:C-3:N-3:	C[6a]-3:B-3:C-3:	C(CC[6a]B)(BC[5]N)(SiC3)	B(C[5]C[5]2Fe)(CSiC)(NCC)	C(C[6a]C[6a]2)(BC[5]N)(CSiB)	C(CC[6a]B)(BC[5]N)(SiC3)	B(C[5]C[5]2Fe)(CSiC)(NCC)	C(C[6a]C[6a]2)(BC[5]N)(CSiB)	118.5300	0.322	2	118.5300	0.104	2	118.5300	0.104	2	118.5300	0.104	2	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:4:3:	3:2:2:	3:3:1:	C-3:C-4:B-3:	C-3:O-2:O-2:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHO)(BOO)	B(CCC)(OH)2	C(C[6a]C[6a]2)(CBC)(H)	C(CC[6a]H)(CHHO)(BOO)	B(CCC)(OH)2	C(C[6a]C[6a]2)(CBC)(H)	126.0540	0.000	1	126.0540	0.000	1	126.0540	0.000	1	126.0540	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:4:3:	3:3:2:	4:3:3:	B-3:C-4:C-3:	C[6a]-3:C-3:O-2:	C-4:C-3:C-3:	C(BC[6a]O)(CCHH)(CCC)	B(C[6a]C[6a]2)(CCC)(OC)	C(CCHH)(CBC)(CCC)	C(BC[6a]O)(CCHH)(CCC)	B(C[6a]C[6a]2)(CCC)(OC)	C(CCHH)(CBC)(CCC)	120.9610	0.000	1	120.9610	0.000	1	121.4786	1.146	5	121.4786	1.146	5	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:4:3:	3:3:2:	4:3:3:	B-3:C-4:C-3:	C[6a]-3:C-3:O-2:	C-4:C-3:C-3:	C(BC[6a]O)(CH3)(CCC)	B(C[6a]C[6a]2)(CCC)(OC)	C(CH3)(CBC)(CCC)	C(BC[6a]O)(CH3)(CCC)	B(C[6a]C[6a]2)(CCC)(OC)	C(CH3)(CBC)(CCC)	121.6080	1.190	4	121.6080	1.416	4	121.4786	1.146	5	121.4786	1.146	5	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:4:3:	3:3:3:	3:3:1:	B-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:N-3:H-1:	C(BC[6a]2)(SiC3)(CHN)	B(C[6a]C[6a]2)2(CSiC)	C(CSiB)(NCC)(H)	C(BC[6a]2)(SiC3)(CHN)	B(C[6a]C[6a]2)2(CSiC)	C(CSiB)(NCC)(H)	122.8340	0.000	1	122.8340	0.000	1	122.8340	0.000	1	122.8340	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:4:3:	4:3:3:	3:3:2:	B-3:C-4:C-3:	C[5]-4:C-3:N-3:	B-3:C-3:C-2:	C(BC[5]N)(CH3)(CBC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(BC[5]N)(CBC)(CC)	C(BC[5]N)(CH3)(CBC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(BC[5]N)(CBC)(CC)	121.6140	0.000	1	121.6140	0.000	1	121.6140	0.000	1	121.6140	0.000	1	121.9421	22.766	81	121.9421	22.766	81
930	770	930	0:SP2_SP2_SP2	C	B	C	3:4:3:	4:3:3:	3:4:3:	B-3:C-4:C-3:	C[6]-4:C-3:N-3:	B-3:C-4:C-3:	C(BC[6]N)(CH3)(CBC)	B(C[6]C[6]2V)(CCC)(NCC)	C(BC[6]N)(CH3)(CBC)	C(BC[6]N)(CH3)(CBC)	B(C[6]C[6]2V)(CCC)(NCC)	C(BC[6]N)(CH3)(CBC)	121.7885	0.070	2	121.7885	0.005	2	121.7885	0.005	2	121.7885	0.005	2	121.9421	22.766	81	121.9421	22.766	81
930	770	941	0:SP2_SP2_SP2	C	B	N	3:3:2:	4:3:3:	4:3:	B-3:B-3:N-2:	C[5]-4:C-3:N-3:	C-4:C-3:	C(BC[5]N)2(NC)	B(C[5]C[5]2Fe)(CBN)(NCC)	N(CC3)(CBB)	C(BC[5]N)2(NC)	B(C[5]C[5]2Fe)(CBN)(NCC)	N(CC3)(CBB)	124.1565	12.023	2	124.1565	144.551	2	124.1565	144.551	2	124.1565	144.551	2	124.1565	144.551	2	124.1565	144.551	2
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	3:2:2:	3:	B-3:C-3:H-1:	C-3:O-2:O-2:	C-3:	C(BOO)(CCH)(H)	B(CCH)(OH)2	H(CBC)	C(BOO)(CCH)(H)	B(CCH)(OH)2	H(CBC)	119.2680	0.000	1	119.2680	0.000	1	119.2680	0.000	1	119.2680	0.000	1	115.9926	4.083	17	115.9926	4.083	17
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	3:3:2:	3:	C-3:B-3:H-1:	C-3:C-3:O-2:	C-3:	C(CC[5a]Te)(BCO)(H)	B(CC[6a]C)(CCH)(OC)	H(CBC)	C(CC[5a]Te)(BCO)(H)	B(CC[6a]C)(CCH)(OC)	H(CBC)	116.2860	0.000	1	116.2860	0.000	1	116.2320	0.006	2	116.2320	0.006	2	115.9926	4.083	17	115.9926	4.083	17
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	3:3:2:	3:	C-3:B-3:H-1:	C-3:C-3:O-2:	C-3:	C(CC[6a]Te)(BCO)(H)	B(CC[6a]C)(CCH)(OC)	H(CBC)	C(CC[6a]Te)(BCO)(H)	B(CC[6a]C)(CCH)(OC)	H(CBC)	116.1780	0.000	1	116.1780	0.000	1	116.2320	0.006	2	116.2320	0.006	2	115.9926	4.083	17	115.9926	4.083	17
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	3:3:3:	3:	B-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C-3:	C(BC[6a]2)(CHP)(H)	B(C[6a]C[6a]2)2(CCH)	H(CBC)	C(BC[6a]2)(CHP)(H)	B(C[6a]C[6a]2)2(CCH)	H(CBC)	118.6260	0.000	1	118.6260	0.000	1	118.6260	0.000	1	115.6209	4.294	13	115.9926	4.083	17	115.9926	4.083	17
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	3:3:3:	3:	B-3:C-3:H-1:	N-3:C-3:C-3:	C-3:	C(BCN)(CHH)(H)	B(NC[6a]2)(CCH)2	H(CBC)	C(BCN)(CHH)(H)	B(NC[6a]2)(CCH)2	H(CBC)	117.4210	0.345	4	117.4210	0.119	4	117.4210	0.119	4	115.6209	4.294	13	115.9926	4.083	17	115.9926	4.083	17
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	3:3:3:	3:	C-3:B-3:H-1:	C[6a]-3:C-3:C-3:	C-3:	C(CC[6a]Te)(BC[6a]C)(H)	B(C[6a]C[6a]2)(CCH)2	H(CBC)	C(CC[6a]Te)(BC[6a]C)(H)	B(C[6a]C[6a]2)(CCH)2	H(CBC)	115.7570	0.120	2	115.7570	0.014	2	115.7570	0.014	2	115.6209	4.294	13	115.9926	4.083	17	115.9926	4.083	17
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	3:3:3:	3:	C-3:B-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]B[5])(BC[6a]2)(H)	B(C[6a]C[6a]2)2(CCH)	H(CBC)	C(CC[6a]B[5])(BC[6a]2)(H)	B(C[6a]C[6a]2)2(CCH)	H(CBC)	113.8747	1.472	6	113.8747	2.166	6	113.8747	2.166	6	115.6209	4.294	13	115.9926	4.083	17	115.9926	4.083	17
930	770	951	0:SP2_SP-NON_SP2	C	B	H	3:3:1:	4:4:3:	3:	B-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(BC[5]2)(CCH)(H)	B(C[5]C[5]2Fe)2(CCH)	H(CBC)	C(BC[5]2)(CCH)(H)	B(C[5]C[5]2Fe)2(CCH)	H(CBC)	117.0700	0.000	1	117.0700	0.000	1	117.0700	0.000	1	117.0700	0.000	1	115.9926	4.083	17	115.9926	4.083	17
930	770	956	0:SP2_SP2_SP2	C	B	N	3:3:2:	3:3:3:	3:4:3:	B-3:N-3:C-2:	C[6a]-3:C[6a]-3:C-3:	B[5]-3:C-4:C-3:	C(BC[6a]2)(NB[5]C)(CN)	B(C[6a]C[6a]2)2(CCN)	N(B[5]O[5]2)(CC3)(CBC)	C(BC[6a]2)(NB[5]C)(CN)	B(C[6a]C[6a]2)2(CCN)	N(B[5]O[5]2)(CC3)(CBC)	127.3060	0.000	1	127.3060	0.000	1	127.3060	0.000	1	127.3060	0.000	1	125.2992	2.791	5	125.2992	2.791	5
930	770	956	0:SP2_SP2_SP2	C	B	N	3:3:3:	3:3:2:	3:3:3:	C[6a]-3:N-3:B-3:	C[6a]-3:C-3:C-2:	C[6a]-3:B[5]-3:C-3:	C(C[6a]C[6a]2)(NC[6a]B[5])(BC[6a]C)	B(C[6a]C[6a]2)(CC[6a]N)(CN)	N(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]B)	C(C[6a]C[6a]2)(NC[6a]B[5])(BC[6a]C)	B(C[6a]C[6a]2)(CC[6a]N)(CN)	N(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]B)	125.8240	0.000	1	125.8240	0.000	1	125.8240	0.000	1	125.8240	0.000	1	125.2992	2.791	5	125.2992	2.791	5
930	770	956	0:SP2_SP2_SP2	C	B	N	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:B-3:N-3:	C[6a]-3:N[6]-3:C-3:	C[6a]-3:B[5]-3:C-3:	C(C[6a]C[6a]2)(BC[6a]N[6])(NC[6a]B[5])	B(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]N)	N(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]B)	C(C[6a]C[6a]2)(BC[6a]N[6])(NC[6a]B[5])	B(C[6a]C[6a]2)(N[6]C[6]2)(CC[6a]N)	N(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]B)	124.4553	1.537	3	124.4553	2.362	3	124.4553	2.362	3	124.4553	2.362	3	125.2992	2.791	5	125.2992	2.791	5
930	770	983	0:SP2_SP1_SP2	C	B	C	3:3:2:	3:3:3:	3:2:	B-3:N-3:C-2:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(BC[6a]2)(NB[5]C)(CN)	B(C[6a]C[6a]2)2(CCN)	C(CBN)(NC)	C(BC[6a]2)(NB[5]C)(CN)	B(C[6a]C[6a]2)2(CCN)	C(CBN)(NC)	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	115.0765	0.194	2	115.0765	0.194	2
930	770	983	0:SP2_SP1_SP2	C	B	C	3:3:2:	4:3:3:	3:2:	B-3:C-3:C-2:	C[5]-4:C-3:N-3:	C-3:C-2:	C(BC[5]N)(CBC)(CC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(CBC)(CC)	C(BC[5]N)(CBC)(CC)	B(C[5]C[5]2Fe)(CCC)(NCC)	C(CBC)(CC)	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	115.0765	0.194	2	115.0765	0.194	2
930	778	846	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	C[4]	5:3:4:	6:6:6:6:3:	3:4:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[4]-4:C[4]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C)	C[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]CH)(C[4]C[4]C)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C){1|B<6>,1|C<4>,5|H<1>}	C[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]CH)(C[4]C[4]C){1|C<4>,1|H<1>}	116.3040	0.204	2	116.3040	0.041	2	116.1055	0.091	4	116.1055	0.091	4	114.5327	6.067	6	114.5327	6.067	6
930	778	846	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	C[4]	5:3:4:	6:6:6:6:3:	3:4:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[4]-4:C[4]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C)	C[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[4]C)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C){1|B<6>,1|C<4>,5|H<1>}	C[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[4]C){1|C<3>,1|C<5>,1|H<1>,2|C<4>}	116.1010	0.000	1	115.9070	0.075	2	116.1055	0.091	4	116.1055	0.091	4	114.5327	6.067	6	114.5327	6.067	6
930	778	846	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	C[4]	5:3:4:	6:6:6:6:3:	3:4:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:C-4:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[4]-4:C[4]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C)	C[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[4]C)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2)(CCHH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]C){1|B<6>,1|C<4>,5|H<1>}	C[4](CC[3x3,4,3x5,14x6]C)(C[4]C[4]C[6]H)(C[4]C[4]C){1|C<5>,1|H<1>,3|C<4>}	115.7130	0.000	1	115.9070	0.075	2	116.1055	0.091	4	116.1055	0.091	4	114.5327	6.067	6	114.5327	6.067	6
930	778	846	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	C[4]	5:3:4:	6:6:6:6:3:	6:3:3:	C[3x3,4,3x5,14x6]-5:C[4]-3:Si-4:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C[5x3,4,5x5,20x6]-6:C[4]-3:C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[5x3,4,5x5,20x6]C[4])(SiC3)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]Si)	C[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(C[4]C[5x3,4,5x5,20x6]C)(CC[3x3,4,3x5,14x6]Si)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[5x3,4,5x5,20x6]C[4])(SiC3)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]Si){1|B<6>,1|C<3>,5|H<1>}	C[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(C[4]C[5x3,4,5x5,20x6]C)(CC[3x3,4,3x5,14x6]Si){4|H<1>,5|B<6>}	111.3870	0.614	2	111.3870	0.377	2	111.3870	0.377	2	111.3870	0.377	2	114.5327	6.067	6	114.5327	6.067	6
930	778	863	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	O	5:1:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:H-1:O-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]C[6a])2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHO)	O(CC[3x3,4,3x5,14x6]H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]C[6a])2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHO){1|B<6>,5|C<3>,5|H<1>}	O(CC[3x3,4,3x5,14x6]H)	123.6643	0.950	3	123.6643	0.902	3	123.6643	0.902	3	123.6643	0.902	3	120.2212	9.758	9	120.2212	9.758	9
930	778	863	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	O	5:2:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:O-2:O-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OIr)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]Ir)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(COO)	O(CC[3x3,4,3x5,14x6]O)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OIr)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]Ir)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(COO){1|B<6>,1|C<4>,5|H<1>}	O(CC[3x3,4,3x5,14x6]O)	121.4860	0.000	1	121.4860	0.000	1	119.5955	7.148	2	119.5955	7.148	2	120.2212	9.758	9	120.2212	9.758	9
930	778	863	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	O	5:2:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:O-2:O-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OLi)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(COO)	O(CC[3x3,4,3x5,14x6]O)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OLi)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(COO){1|B<6>,1|O<3>,5|H<1>}	O(CC[3x3,4,3x5,14x6]O)	117.7050	0.000	1	117.7050	0.000	1	119.5955	7.148	2	119.5955	7.148	2	120.2212	9.758	9	120.2212	9.758	9
930	778	863	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	O	5:3:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:C[6a]-3:O-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[6a]O)	O(CC[3x3,4,3x5,14x6]C[6a])	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[6a]O){1|B<6>,1|C<3>,5|H<1>}	O(CC[3x3,4,3x5,14x6]C[6a])	116.4875	1.418	2	116.4875	2.010	2	116.4875	2.010	2	117.9518	4.053	4	120.2212	9.758	9	120.2212	9.758	9
930	778	863	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	O	5:3:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:N-3:O-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNO)	O(CC[3x3,4,3x5,14x6]N)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNO){1|B<6>,1|C<4>,5|H<1>}	O(CC[3x3,4,3x5,14x6]N)	119.4160	1.254	2	119.4160	1.574	2	119.4160	1.574	2	117.9518	4.053	4	120.2212	9.758	9	120.2212	9.758	9
930	778	880	0:SP2_SP3_SPD5	C	C[3x3,4,3x5,14x6]	Si	5:3:4:	6:6:6:6:3:	3:4:4:4:	C[3x3,4,3x5,14x6]-5:C[4]-3:Si-4:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C-4:C-4:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[5x3,4,5x5,20x6]C[4])(SiC3)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]Si)	Si(CC[3x3,4,3x5,14x6]C[4])(CCCH)3	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[5x3,4,5x5,20x6]C[4])(SiC3)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]Si){1|B<6>,1|C<3>,5|H<1>}	Si(CC[3x3,4,3x5,14x6]C[4])(CCCH)3	123.5485	0.547	2	123.5485	0.299	2	123.5485	0.299	2	123.5485	0.299	2	123.5485	0.299	2	123.5485	0.299	2
930	778	930	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	C	5:3:1:	6:6:6:6:3:	3:3:2:	C[3x3,4,3x5,14x6]-5:C-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:O-2:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]O)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH)	C(CC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(ON[6])	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]O)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH){1|B<6>,1|C<4>,5|H<1>}	C(CC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(ON[6])	129.3050	0.000	1	129.3050	0.000	1	129.3050	0.000	1	129.3050	0.000	1	127.3565	7.593	2	127.3565	7.593	2
930	778	930	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	C	5:3:1:	6:6:6:6:3:	3:4:1:	C[3x3,4,3x5,14x6]-5:C-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C-4:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH)	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH){1|B<6>,1|C<4>,5|H<1>}	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	125.4080	0.000	1	125.4080	0.000	1	125.4080	0.000	1	125.4080	0.000	1	127.3565	7.593	2	127.3565	7.593	2
930	778	941	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:2:1:	6:6:6:6:3:	3:3:	C[3x3,4,3x5,14x6]-5:N-2:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHN)	N(CC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHN){1|B<6>,1|C<3>,5|H<1>}	N(CC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)	121.8740	0.000	1	121.8740	0.000	1	121.8740	0.000	1	121.8740	0.000	1	115.5131	37.644	14	115.5131	37.644	14
930	778	941	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:2:2:	6:6:6:6:3:	3:3:	C[3x3,4,3x5,14x6]-5:N-2:S-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(SIr)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS)	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(SIr)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS){1|Ir<7>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)	120.0700	0.000	1	118.1420	7.434	2	118.1420	7.434	2	118.1420	7.434	2	115.5131	37.644	14	115.5131	37.644	14
930	778	941	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:2:2:	6:6:6:6:3:	3:3:	C[3x3,4,3x5,14x6]-5:N-2:S-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(SIr)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS)	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(SIr)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS){1|Ir<8>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)	116.2140	0.000	1	118.1420	7.434	2	118.1420	7.434	2	118.1420	7.434	2	115.5131	37.644	14	115.5131	37.644	14
930	778	941	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:2:4:	6:6:6:6:3:	3:3:	C[3x3,4,3x5,14x6]-5:N-2:C-4:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCN)	N(CC[3x3,4,3x5,14x6]C)(C[6a]C[6a]2)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCN){1|B<6>,1|P<3>,5|H<1>}	N(CC[3x3,4,3x5,14x6]C)(C[6a]C[6a]2)	111.2120	0.407	8	111.2120	0.165	8	111.2120	0.165	8	111.2120	0.165	8	115.5131	37.644	14	115.5131	37.644	14
930	778	941	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:2:	6:6:6:6:3:	3:4:	C[3x3,4,3x5,14x6]-5:N-3:N-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSiC)(NC)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSiC)(NC)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN){1|Si<4>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]N)(CCCH)	114.7280	0.000	1	114.7280	0.000	1	114.7280	0.000	1	123.1097	52.690	3	115.5131	37.644	14	115.5131	37.644	14
930	778	941	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:2:	6:6:6:6:3:	3:4:	C[3x3,4,3x5,14x6]-5:N-3:N-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6]-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6]Ti)(NC[6])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN)	N(CC[3x3,4,3x5,14x6]N)(C[6]C[6]2H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6]Ti)(NC[6])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN){1|Ti<13>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]N)(C[6]C[6]2H)	127.3005	0.028	2	127.3005	0.001	2	127.3005	0.001	2	123.1097	52.690	3	115.5131	37.644	14	115.5131	37.644	14
930	778	951	0:SP2_SP-NON_SPD5	C	C[3x3,4,3x5,14x6]	H	5:1:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:H-1:O-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]C[6a])2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHO)	H(CC[3x3,4,3x5,14x6]O)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]C[6a])2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHO){1|B<6>,5|C<3>,5|H<1>}	H(CC[3x3,4,3x5,14x6]O)	118.1690	0.481	3	118.1690	0.231	3	118.1690	0.231	3	118.1690	0.231	3	117.5020	2.211	6	117.5020	2.211	6
930	778	951	0:SP2_SP-NON_SPD5	C	C[3x3,4,3x5,14x6]	H	5:2:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:N-2:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHN)	H(CC[3x3,4,3x5,14x6]N)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CHN){1|B<6>,1|C<3>,5|H<1>}	H(CC[3x3,4,3x5,14x6]N)	119.0950	0.000	1	119.0950	0.000	1	119.0950	0.000	1	119.0950	0.000	1	117.5020	2.211	6	117.5020	2.211	6
930	778	951	0:SP2_SP-NON_SPD5	C	C[3x3,4,3x5,14x6]	H	5:3:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:C-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH)	H(CC[3x3,4,3x5,14x6]C)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH){1|B<6>,1|C<4>,5|H<1>}	H(CC[3x3,4,3x5,14x6]C)	116.0680	0.000	1	116.0680	0.000	1	115.7050	0.264	2	115.7050	0.264	2	117.5020	2.211	6	117.5020	2.211	6
930	778	951	0:SP2_SP-NON_SPD5	C	C[3x3,4,3x5,14x6]	H	5:3:1:	6:6:6:6:3:	3:	C[3x3,4,3x5,14x6]-5:C-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]O)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH)	H(CC[3x3,4,3x5,14x6]C)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]O)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCH){1|B<6>,1|C<4>,5|H<1>}	H(CC[3x3,4,3x5,14x6]C)	115.3420	0.000	1	115.3420	0.000	1	115.7050	0.264	2	115.7050	0.264	2	117.5020	2.211	6	117.5020	2.211	6
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,3x5,12x6]	N	5:3:3:	6:6:5:5:3:	3:4:1:	C[3x3,3x5,12x6]-5:N-3:N-3:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,12x6]-5:C-3:	C-3:C-4:H-1:	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CNN)	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CNN){1|B<6>,6|H<1>}	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	119.8805	1.759	2	119.8805	3.093	2	119.8805	3.093	2	119.8245	1.036	4	119.8245	1.036	4	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,3x5,12x6]	N	5:3:3:	6:6:5:5:3:	3:4:1:	C[3x3,3x5,12x6]-5:N-3:N-3:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,12x6]-5:C-3:	C-3:C[6]-4:H-1:	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NC[6]H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CNN)	N(CC[3x3,3x5,12x6]N)(C[6]C[6]2H)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NC[6]H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CNN){1|B<6>,6|H<1>}	N(CC[3x3,3x5,12x6]N)(C[6]C[6]2H)(H)	119.7685	0.049	2	119.7685	0.002	2	119.7685	0.002	2	119.8245	1.036	4	119.8245	1.036	4	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:1:	6:6:6:6:3:	3:3:1:	C[3x3,4,3x5,14x6]-5:N-3:O-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNO)	N(CC[3x3,4,3x5,14x6]O)(C[6a]C[6a,6a]C[6a])(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(O)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNO){1|B<6>,1|C<4>,5|H<1>}	N(CC[3x3,4,3x5,14x6]O)(C[6a]C[6a,6a]C[6a])(H)	115.3260	1.454	2	115.3260	2.114	2	115.3260	2.114	2	115.3260	2.114	2	117.5934	4.427	10	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:2:	6:6:6:6:3:	3:3:1:	C[3x3,4,3x5,14x6]-5:N-3:S-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(SIr)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS)	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(SIr)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS){1|Ir<8>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)(H)	116.4465	0.284	2	116.4465	0.080	2	117.0730	1.218	3	117.0730	1.218	3	117.5934	4.427	10	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:2:	6:6:6:6:3:	3:3:1:	C[3x3,4,3x5,14x6]-5:N-3:S-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6a]-3:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(SRh)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS)	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a]H)(SRh)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNS){1|Rh<8>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]S)(C[6a]C[6a]2)(H)	118.3260	0.000	1	118.3260	0.000	1	117.0730	1.218	3	117.0730	1.218	3	117.5934	4.427	10	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:2:	6:6:6:6:3:	3:4:4:	C[3x3,4,3x5,14x6]-5:N-3:N-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C-4:Si-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSiC)(NC)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSiC)(NC)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN){1|Si<4>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	115.4150	0.000	1	115.4150	0.000	1	115.4150	0.000	1	115.4150	0.000	1	117.5934	4.427	10	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:3:	6:6:6:6:3:	3:4:1:	C[3x3,4,3x5,14x6]-5:N-3:N-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C-4:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NFeC)(NCH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NFeC)(NCH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN){1|Fe<4>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	120.3910	0.000	1	120.3910	0.000	1	120.0393	0.314	3	119.6620	0.779	4	117.5934	4.427	10	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:3:	6:6:6:6:3:	3:4:1:	C[3x3,4,3x5,14x6]-5:N-3:N-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C-4:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NNiC)(NCH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NNiC)(NCH)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN){1|Ni<4>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	119.8635	0.665	2	119.8635	0.443	2	120.0393	0.314	3	119.6620	0.779	4	117.5934	4.427	10	118.2309	4.398	14
930	778	956	0:SP2_SP2_SPD5	C	C[3x3,4,3x5,14x6]	N	5:3:3:	6:6:6:6:3:	3:4:1:	C[3x3,4,3x5,14x6]-5:N-3:N-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-3:	C-3:C[6]-4:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6]Ni)(NC[6]H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN)	N(CC[3x3,4,3x5,14x6]N)(C[6]C[6]2H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6]Ni)(NC[6]H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CNN){1|Ni<4>,1|B<6>,5|H<1>}	N(CC[3x3,4,3x5,14x6]N)(C[6]C[6]2H)(H)	118.5300	0.000	1	118.5300	0.000	1	118.5300	0.000	1	119.6620	0.779	4	117.5934	4.427	10	118.2309	4.398	14
930	786	818	0:SP2_SP2_SP3	C	B[5,5]	C[5]	4:3:1:	4:2:2:3:	3:3:3:	B[5,5]-4:C[5]-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C[5,6a]-3:N[5]-3:C-3:	C(B[5,5]N[5,5]O[5]2)(C[5]C[5,6a]N[5])(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CB[5,5]H)	C(B[5,5]N[5,5]O[5]2)(C[5]C[5,6a]N[5])(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC[5]H){2|O<1>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CB[5,5]H){1|H<1>,1|O<1>,2|C<3>}	127.9060	0.000	1	127.9060	0.000	1	127.9060	0.000	1	127.9060	0.000	1	127.9060	0.000	1	127.9060	0.000	1
930	786	863	0:SP2_SP2_SP3	C	B[5,5]	O	4:4:1:	4:2:2:3:	3:	B[5,5]-4:C-4:O-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCO)	O(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CCHH)(O)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCO){2|O<1>,4|H<1>}	O(CB[5,5]C)	118.3200	1.179	3	118.3200	1.391	3	118.3200	1.391	3	118.3200	1.391	3	118.3200	1.391	3	118.3200	1.391	3
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:3:1:	4:2:2:3:	3:3:1:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C[6]-3:C-3:H-1:	C(B[5,5]N[5,5]O[5]2)(CC[6]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH)	C(C[6]C[6]2)(CB[5,5]H)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH){8|H<1>}	C(C[6]C[6]2)(CB[5,5]H)(H)	124.7260	0.000	1	124.7260	0.000	1	124.7260	0.000	1	125.7015	3.327	4	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:3:1:	4:2:2:3:	3:3:1:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(B[5,5]N[5,5]O[5]2)(CC[6a]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH)	C(C[6a]C[6a]2)(CB[5,5]H)(H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH){8|H<1>}	C(C[6a]C[6a]2)(CB[5,5]H)(H)	126.0850	0.000	1	126.0850	0.000	1	126.0850	0.000	1	125.7015	3.327	4	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:3:1:	4:2:2:3:	3:3:1:	B[5,5]-4:C-3:I-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C[6a]-3:C-3:F-1:	C(B[5,5]N[5,5]O[5]2)(CC[6a]F)(I)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCI)	C(C[6a]C[6a]2)(CB[5,5]I)(F)	C(B[5,5]N[5,5]O[5]2)(CC[6a]F)(I)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCI){2|O<1>,4|H<1>}	C(C[6a]C[6a]2)(CB[5,5]I)(F)	125.9975	2.951	2	125.9975	8.707	2	125.9975	8.707	2	125.7015	3.327	4	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:3:1:	4:2:2:3:	3:3:3:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(B[5,5]N[5,5]O[5]2)(CC[6a]2)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCH)	C(C[6a]C[6a]2)2(CB[5,5]H)	C(B[5,5]N[5,5]O[5]2)(CC[6a]2)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCH){2|O<1>,4|H<1>}	C(C[6a]C[6a]2)2(CB[5,5]H)	132.8180	1.820	2	132.8180	3.313	2	132.8180	3.313	2	132.8180	3.313	2	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:3:1:	4:2:2:3:	3:4:1:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:C-4:H-1:	C(B[5,5]N[5,5]O[5]2)(CCH)(H)	B[5,5](N[5,5]C[6,6]C[5]2)(O[5]C[5])2(CCH)	C(CB[5,5]H)(CH3)(H)	C(B[5,5]N[5,5]O[5]2)(CCH)(H)	B[5,5](N[5,5]C[6,6]C[5]2)(O[5]C[5])2(CCH){2|C<4>,2|O<1>,5|H<1>}	C(CB[5,5]H)(CH3)(H)	124.0050	0.000	1	124.0050	0.000	1	124.0050	0.000	1	124.0050	0.000	1	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:3:3:	4:2:2:3:	3:3:1:	B[5,5]-4:C[6a]-3:C-3:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:N-3:H-1:	C(B[5,5]N[5,5]O[5]2)(C[6a]C[6a]2)(CHN)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC[6a]C)	C(CB[5,5]C[6a])(NCC)(H)	C(B[5,5]N[5,5]O[5]2)(C[6a]C[6a]2)(CHN)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC[6a]C){2|O<1>,4|H<1>}	C(CB[5,5]C[6a])(NCC)(H)	117.3630	0.000	1	117.3630	0.000	1	117.3630	0.000	1	117.3630	0.000	1	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:3:4:	4:2:2:3:	3:1:1:	B[5,5]-4:C-3:C-4:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:Br-1:H-1:	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC)	C(CB[5,5]C)(Br)(H)	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC){2|O<1>,4|H<1>}	C(CB[5,5]C)(Br)(H)	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5,5]	C	4:4:3:	4:2:2:3:	3:4:1:	B[5,5]-4:C-4:C-3:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:C-4:H-1:	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC)	C(CB[5,5]C)(CH3)(H)	C(B[5,5]N[5,5]O[5]2)(CH3)(CCH)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCC){2|C<3>,6|H<1>}	C(CB[5,5]C)(CH3)(H)	123.1803	3.249	4	123.1803	10.555	4	123.1803	10.555	4	123.1803	10.555	4	124.6511	24.174	13	123.9229	24.417	15
930	786	930	0:SP2_SP2_SP3	C	B[5]	C	4:3:3:	3:3:3:3:	3:3:3:	B[5]-4:C[6a]-3:C-3:	N[5,5]-3:N[5]-3:C[6a]-3:C-3:	C[6a]-3:C-3:C-3:	C(B[5]N[5,5]C[6a]N[5])(C[6a]C[6a]2)(CC[6a]C)	B[5](N[5,5]C[5,5,6]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]B[5])(CC[6a]C)	C(B[5]N[5,5]C[6a]N[5])(C[6a]C[6a]2)(CC[6a]C)	B[5](N[5,5]C[5,5,6]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(CC[6a]C){1|C<4>,1|S<1>,1|S<2>,2|H<1>,6|C<3>}	C(C[6a]C[6a]2)(CC[6a]B[5])(CC[6a]C)	119.1895	0.202	2	119.1895	0.041	2	119.1895	0.041	2	119.1895	0.041	2	119.1895	0.041	2	123.9229	24.417	15
930	786	944	0:SP2_SP-NON_SP3	C	B[5,5]	I	4:3:1:	4:2:2:3:	3:	B[5,5]-4:C-3:I-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(CC[6a]F)(I)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCI)	I(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CC[6a]F)(I)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCI){2|O<1>,4|H<1>}	I(CB[5,5]C)	115.6865	0.487	2	115.6865	0.237	2	115.6865	0.237	2	115.6865	0.237	2	115.6865	0.237	2	115.6865	0.237	2
930	786	951	0:SP2_SP-NON_SP3	C	B[5,5]	H	4:2:1:	4:2:2:3:	3:	B[5,5]-4:C-2:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(CRu)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCH)	H(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CRu)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCH){2|O<1>,4|H<1>}	H(CB[5,5]C)	111.1150	0.000	1	111.1150	0.000	1	111.1150	0.000	1	111.1150	0.000	1	115.2607	6.756	7	115.2607	6.756	7
930	786	951	0:SP2_SP-NON_SP3	C	B[5,5]	H	4:3:1:	4:2:2:3:	3:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(CCH)(H)	B[5,5](N[5,5]C[6,6]C[5]2)(O[5]C[5])2(CCH)	H(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CCH)(H)	B[5,5](N[5,5]C[6,6]C[5]2)(O[5]C[5])2(CCH){2|C<4>,2|O<1>,5|H<1>}	H(CB[5,5]C)	117.9900	0.000	1	117.9900	0.000	1	115.9354	5.119	5	115.9517	4.097	6	115.2607	6.756	7	115.2607	6.756	7
930	786	951	0:SP2_SP-NON_SP3	C	B[5,5]	H	4:3:1:	4:2:2:3:	3:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(CC[6]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH)	H(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CC[6]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH){8|H<1>}	H(CB[5,5]C)	117.6440	0.000	1	117.6440	0.000	1	115.9354	5.119	5	115.9517	4.097	6	115.2607	6.756	7	115.2607	6.756	7
930	786	951	0:SP2_SP-NON_SP3	C	B[5,5]	H	4:3:1:	4:2:2:3:	3:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(CC[6a]2)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCH)	H(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CC[6a]2)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCH){2|O<1>,4|H<1>}	H(CB[5,5]C)	113.5425	0.916	2	113.5425	0.839	2	115.9354	5.119	5	115.9517	4.097	6	115.2607	6.756	7	115.2607	6.756	7
930	786	951	0:SP2_SP-NON_SP3	C	B[5,5]	H	4:3:1:	4:2:2:3:	3:	B[5,5]-4:C-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(CC[6a]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH)	H(CB[5,5]C)	C(B[5,5]N[5,5]O[5]2)(CC[6a]H)(H)	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCH){8|H<1>}	H(CB[5,5]C)	116.9580	0.000	1	116.9580	0.000	1	115.9354	5.119	5	115.9517	4.097	6	115.2607	6.756	7	115.2607	6.756	7
930	786	951	0:SP2_SP-NON_SP3	C	B[5,5]	H	4:3:1:	4:2:2:3:	3:	B[5,5]-4:C[5]-3:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-3:	C-3:	C(B[5,5]N[5,5]O[5]2)(C[5]C[5,6a]N[5])(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC[5]H)	H(CB[5,5]C[5])	C(B[5,5]N[5,5]O[5]2)(C[5]C[5,6a]N[5])(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC[5]H){2|O<1>,4|H<1>}	H(CB[5,5]C[5])	116.0330	0.000	1	116.0330	0.000	1	116.0330	0.000	1	115.9517	4.097	6	115.2607	6.756	7	115.2607	6.756	7
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	1:1:1:	3:	3:	Cl-1:Cl-1:Cl-1:	C-3:	C-3:	C(Cl)3	Cl(CCl2)	Cl(CCl2)	C(Cl)3	Cl(CCl2)	Cl(CCl2)	109.4039	10.346	115	109.4039	107.045	115	109.4039	107.045	115	110.5152	108.379	132	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	1:1:1:	3:	3:	Cl-1:Cl-1:H-1:	C-3:	C-3:	C(Cl)2(H)	Cl(CClH)	Cl(CClH)	C(Cl)2(H)	Cl(CClH)	Cl(CClH)	118.0331	7.465	17	118.0331	55.731	17	118.0331	55.731	17	110.5152	108.379	132	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CCH)(Cl)2	Cl(CClC)	Cl(CClC)	C(CCH)(Cl)2	Cl(CClC)	Cl(CClC)	113.4310	0.431	4	113.4310	0.185	4	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CCS)(Cl)2	Cl(CClC)	Cl(CClC)	C(CCS)(Cl)2	Cl(CClC)	Cl(CClC)	114.2535	0.957	2	114.2535	0.915	2	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CC[3]H)(Cl)2	Cl(CClC)	Cl(CClC)	C(CC[3]H)(Cl)2	Cl(CClC)	Cl(CClC)	113.5840	0.059	2	113.5840	0.004	2	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CC[5]H)(Cl)2	Cl(CClC)	Cl(CClC)	C(CC[5]H)(Cl)2	Cl(CClC)	Cl(CClC)	112.8970	0.000	1	112.8970	0.000	1	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CC[6]H)(Cl)2	Cl(CClC)	Cl(CClC)	C(CC[6]H)(Cl)2	Cl(CClC)	Cl(CClC)	112.7220	0.000	1	112.7220	0.000	1	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CC[6a]C)(Cl)2	Cl(CClC)	Cl(CClC)	C(CC[6a]C)(Cl)2	Cl(CClC)	Cl(CClC)	112.2398	0.556	4	112.2398	0.309	4	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CC[6a]H)(Cl)2	Cl(CClC)	Cl(CClC)	C(CC[6a]H)(Cl)2	Cl(CClC)	Cl(CClC)	112.9000	0.000	1	112.9000	0.000	1	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CC[6a]N)(Cl)2	Cl(CClC)	Cl(CClC)	C(CC[6a]N)(Cl)2	Cl(CClC)	Cl(CClC)	113.3173	0.438	13	113.3173	0.192	13	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CCl2)(Cl)2	Cl(CClC)	Cl(CClC)	C(CCl2)(Cl)2	Cl(CClC)	Cl(CClC)	115.1478	1.402	5	115.1478	1.965	5	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CClC)(Cl)2	Cl(CClC)	Cl(CClC)	C(CClC)(Cl)2	Cl(CClC)	Cl(CClC)	113.7700	1.727	8	113.7700	2.983	8	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CClH)(Cl)2	Cl(CClC)	Cl(CClC)	C(CClH)(Cl)2	Cl(CClC)	Cl(CClC)	114.2490	0.000	1	114.2490	0.000	1	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CClOs)(Cl)2	Cl(CClC)	Cl(CClC)	C(CClOs)(Cl)2	Cl(CClC)	Cl(CClC)	111.3900	0.000	1	111.3900	0.000	1	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(CN[6]C)(Cl)2	Cl(CClC)	Cl(CClC)	C(CN[6]C)(Cl)2	Cl(CClC)	Cl(CClC)	114.6480	0.000	1	114.6480	0.000	1	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	C-3:	C-3:	C(COO)(Cl)2	Cl(CClC)	Cl(CClC)	C(COO)(Cl)2	Cl(CClC)	Cl(CClC)	110.9190	0.000	1	110.9190	0.000	1	113.4913	1.588	45	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C[6,6]-3:Cl-1:Cl-1:	C-3:	C-3:	C(C[6,6]C[3x6]O[6,6])(Cl)2	Cl(CC[6,6]Cl)	Cl(CC[6,6]Cl)	C(C[6,6]C[3x6]O[6,6])(Cl)2	Cl(CC[6,6]Cl)	Cl(CC[6,6]Cl)	112.8140	0.000	1	112.8140	0.000	1	112.8140	0.000	1	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	790	0:SP2_SP-NON_SP-NON	C	Cl	Cl	3:1:1:	3:	3:	C[6]-3:Cl-1:Cl-1:	C-3:	C-3:	C(C[6]C[6]2)(Cl)2	Cl(CC[6]Cl)	Cl(CC[6]Cl)	C(C[6]C[6]2)(Cl)2	Cl(CC[6]Cl)	Cl(CC[6]Cl)	111.7750	0.198	2	111.7750	0.039	2	111.7750	0.039	2	113.4056	1.615	48	111.2860	81.383	180	111.2860	81.383	180
930	790	813	0:SP2_SP-NON_SP2	C	Cl	N[5a]	3:3:1:	3:	3:3:3:	N[5a]-3:C-3:Cl-1:	C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(N[5a]C[5a,6a]2)(CClH)(Cl)	Cl(CN[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC)	C(N[5a]C[5a,6a]2)(CClH)(Cl)	Cl(CN[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC){2|H<1>,4|C<3>}	115.8145	0.084	2	115.8145	0.007	2	115.8145	0.007	2	115.8145	0.007	2	115.8145	0.007	2	115.8145	0.007	2
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5,6]	3:1:1:	3:	4:4:3:	C[5,6]-3:Cl-1:H-1:	C-3:	C[5,5,6]-4:C[5,6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	Cl(CC[5,6]H)	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(CClH)	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	Cl(CC[5,6]H)	C[5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(CClH){2|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	121.8860	0.000	1	121.8860	0.000	1	121.8860	0.000	1	123.2750	1.725	3	123.2750	1.725	3	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5,6]	3:1:1:	3:	4:4:3:	C[5,6]-3:Cl-1:H-1:	C-3:	C[5,6]-4:C[5,6]-4:C-3:	C(C[5,6]C[5,6]2)(Cl)(H)	Cl(CC[5,6]H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CClH)	C(C[5,6]C[5,6]2)(Cl)(H)	Cl(CC[5,6]H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CClH){4|C<3>,4|H<1>}	123.9695	0.746	2	123.9695	0.557	2	123.9695	0.557	2	123.2750	1.725	3	123.2750	1.725	3	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:1:1:	3:	3:3:3:	C[5]-3:Cl-1:H-1:	C-3:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(Cl)(H)	Cl(CC[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CClH)	C(C[5]C[5,6a]N[5])(Cl)(H)	Cl(CC[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CClH){1|H<1>,2|C<3>,2|O<1>}	125.1570	0.000	1	125.1570	0.000	1	125.1570	0.000	1	125.1570	0.000	1	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:1:1:	3:	3:4:3:	C[5]-3:Cl-1:H-1:	C-3:	N[5,6a]-3:C[5]-4:C-3:	C(C[5]N[5,6a]C[5])(Cl)(H)	Cl(CC[5]H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH)	C(C[5]N[5,6a]C[5])(Cl)(H)	Cl(CC[5]H)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH){1|C<4>,1|O<1>,2|C<3>}	118.1140	0.000	1	118.1140	0.000	1	118.1140	0.000	1	118.1140	0.000	1	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:1:1:	3:	4:4:3:	C[5]-3:Cl-1:H-1:	C-3:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(Cl)(H)	Cl(CC[5]H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CClH)	C(C[5]C[5,6]C[5])(Cl)(H)	Cl(CC[5]H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,5,6]HH)(CClH){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	122.3030	0.000	1	122.3030	0.000	1	122.3030	0.000	1	122.3030	0.000	1	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:2:1:	3:	3:2:3:	C[5]-3:N-2:Cl-1:	C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])(NO)(Cl)	Cl(CC[5]N)	C[5](C[5]N[5]C)(N[5]O[5])(CClN)	C(C[5]C[5]N[5])(NO)(Cl)	Cl(CC[5]N)	C[5](C[5]N[5]C)(N[5]O[5])(CClN){1|O<1>}	116.8690	0.000	1	116.8690	0.000	1	116.8690	0.000	1	116.8690	0.000	1	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:2:1:	3:	3:3:3:	C[5]-3:N-2:Cl-1:	C-3:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5]N[5])(NO)(Cl)	Cl(CC[5]N)	C[5](C[5]N[5]C)(N[5]O[5]O)(CClN)	C(C[5]C[5]N[5])(NO)(Cl)	Cl(CC[5]N)	C[5](C[5]N[5]C)(N[5]O[5]O)(CClN)	117.9460	0.000	1	117.9460	0.000	1	117.9460	0.000	1	117.9460	0.000	1	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:2:1:	3:	4:3:3:	C[5]-3:C-2:Cl-1:	C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(CC)(Cl)	Cl(CC[5]C)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC)	C(C[5]C[5]N[5])(CC)(Cl)	Cl(CC[5]C)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC){1|O<1>,2|H<1>}	120.2475	0.931	2	120.2475	0.867	2	120.2475	0.867	2	120.2475	0.867	2	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	3:2:3:	C[5]-3:C[6]-3:Cl-1:	C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	Cl(CC[5]C[6])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	Cl(CC[5]C[6])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl){2|C<3>}	115.6420	0.000	1	115.6420	0.000	1	115.6420	0.000	1	115.6420	0.000	1	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	3:3:3:	C[5]-3:C[5]-3:Cl-1:	C-3:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	Cl(CC[5]2)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5]Cl)	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	Cl(CC[5]2)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5]Cl){1|H<1>,1|O<1>,2|C<3>}	117.0795	0.316	2	117.0795	0.100	2	117.0795	0.100	2	118.4092	2.169	6	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	3:3:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]Cl)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]Cl){1|B<3>,1|H<1>,4|C<3>}	120.1710	0.000	1	120.1710	0.000	1	120.2365	0.009	2	118.4092	2.169	6	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	3:3:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]Cl)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]Cl){1|C<4>,1|H<1>,2|C<3>}	120.3020	0.000	1	120.3020	0.000	1	120.2365	0.009	2	118.4092	2.169	6	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	3:3:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Cl)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Cl){1|H<1>,1|O<1>,2|C<3>}	117.9115	0.170	2	117.9115	0.029	2	117.9115	0.029	2	118.4092	2.169	6	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:3:3:	C[5]-3:C[5]-3:Cl-1:	C-3:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	Cl(CC[5]2)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC[5]Cl)	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	Cl(CC[5]2)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC[5]Cl){2|C<4>,5|H<1>}	115.6300	0.864	2	115.6300	0.747	2	115.6300	0.747	2	116.7423	0.959	6	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:3:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,5,6]-4:C[5]-3:C-3:	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,5,6]C[5,5,6]2H)(C[5]O[5]O)(CC[6a]Cl)	C(C[5]C[5,5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,5,6]C[5,5,6]2H)(C[5]O[5]O)(CC[6a]Cl){2|H<1>,3|C<4>}	117.0525	0.292	2	117.0525	0.085	2	117.0525	0.085	2	116.7423	0.959	6	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:3:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]Cl)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]Cl){1|O<1>,2|H<1>}	117.5445	0.088	2	117.5445	0.008	2	117.5445	0.008	2	116.7423	0.959	6	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:4:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,5]-4:C[5]-4:C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl)	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	116.0480	0.000	1	116.0480	0.000	1	116.0480	0.000	1	117.9016	1.356	17	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:4:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Cl)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Cl){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	119.0808	0.868	5	119.0808	0.754	5	118.5901	0.793	9	117.9016	1.356	17	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:4:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]Cl)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,7|H<1>}	117.8565	0.749	2	117.8565	0.561	2	118.5901	0.793	9	117.9016	1.356	17	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:4:3:	C[5]-3:C[6a]-3:Cl-1:	C-3:	C[5,6]-4:C[5]-4:C-3:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl)	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	118.0970	0.011	2	118.0970	0.000	2	118.5901	0.793	9	117.9016	1.356	17	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:4:3:	C[6a]-3:C[5]-3:Cl-1:	C-3:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]Cl)	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]Cl){4|H<1>}	117.9807	0.710	3	117.9807	0.504	3	117.2811	0.827	7	117.9016	1.356	17	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:4:3:	C[6a]-3:C[5]-3:Cl-1:	C-3:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl)	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|H<1>}	116.7437	0.831	3	116.7437	0.691	3	117.2811	0.827	7	117.9016	1.356	17	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:3:1:	3:	4:4:3:	C[6a]-3:C[5]-3:Cl-1:	C-3:	C[5]-4:C[5]-4:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl)	C(C[6a]C[6a]2)(C[5]C[5]2)(Cl)	Cl(CC[6a]C[5])	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|C<3>,2|H<1>}	116.7950	0.000	1	116.7950	0.000	1	117.2811	0.827	7	117.9016	1.356	17	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:4:1:	3:	4:3:3:	C[5]-3:C-4:Cl-1:	C-3:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(CH3)(Cl)	Cl(CC[5]C)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CClC)	C(C[5]C[5]2)(CH3)(Cl)	Cl(CC[5]C)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CClC){1|S<4>,2|H<1>}	117.7985	0.025	2	117.7985	0.001	2	117.7985	0.001	2	117.7985	0.001	2	118.1170	3.476	40	118.4768	5.078	43
930	790	818	0:SP2_SP-NON_SP2	C	Cl	C[5]	3:4:1:	3:	4:4:3:	C[5]-3:C-4:Cl-1:	C-3:	C[4,5]-4:C[5]-4:C-3:	C(C[5]C[4,5]C[5])(CH3)(Cl)	Cl(CC[5]C)	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC)	C(C[5]C[4,5]C[5])(CH3)(Cl)	Cl(CC[5]C)	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClC){1|C<3>,1|N<3>,1|O<1>}	117.3190	0.000	1	117.3190	0.000	1	117.3190	0.000	1	117.3190	0.000	1	118.1170	3.476	40	118.4768	5.078	43
930	790	830	0:SP2_SP-NON_SP-NON	C	Cl	F	4:1:1:	3:	3:	C-4:Cl-1:F-1:	C-3:	C-3:	C(CFFS)(Cl)(F)	Cl(CCF)	F(CClC)	C(CFFS)(Cl)(F)	Cl(CCF)	F(CClC)	109.7550	0.000	1	109.7550	0.000	1	109.7550	0.000	1	109.7550	0.000	1	109.7550	0.000	1	109.7550	0.000	1
930	790	846	0:SP2_SP-NON_SP2	C	Cl	C[4]	3:3:1:	3:	4:3:3:	C[6a]-3:C[4]-3:Cl-1:	C-3:	C[4]-4:C[4]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(Cl)	Cl(CC[6a]C[4])	C[4](C[4]C[6]N[4]H)(C[4]N[4]O)(CC[6a]Cl)	C(C[6a]C[6a]2)(C[4]C[4]2)(Cl)	Cl(CC[6a]C[4])	C[4](C[4]C[6]N[4]H)(C[4]N[4]O)(CC[6a]Cl){2|C<4>,2|H<1>}	114.4000	0.000	1	114.4000	0.000	1	115.2803	0.652	3	115.2803	0.652	3	116.5384	3.431	5	116.5384	3.431	5
930	790	846	0:SP2_SP-NON_SP2	C	Cl	C[4]	3:3:1:	3:	4:3:3:	C[6a]-3:C[4]-3:Cl-1:	C-3:	C[4]-4:C[4]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(Cl)	Cl(CC[6a]C[4])	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[6a]Cl)	C(C[6a]C[6a]2)(C[4]C[4]2)(Cl)	Cl(CC[6a]C[4])	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[6a]Cl)	115.7205	0.377	2	115.7205	0.142	2	115.2803	0.652	3	115.2803	0.652	3	116.5384	3.431	5	116.5384	3.431	5
930	790	846	0:SP2_SP-NON_SP2	C	Cl	C[4]	3:4:1:	3:	4:3:3:	C[4]-3:C-4:Cl-1:	C-3:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(Cl)	Cl(CC[4]C)	C[4](C[4]C[6]N[4]H)(C[4]N[4]O)(CClC)	C(C[4]C[4]2)(CCHH)(Cl)	Cl(CC[4]C)	C[4](C[4]C[6]N[4]H)(C[4]N[4]O)(CClC){2|C<4>,2|H<1>}	117.9010	0.000	1	117.9010	0.000	1	118.4255	0.550	2	118.4255	0.550	2	116.5384	3.431	5	116.5384	3.431	5
930	790	846	0:SP2_SP-NON_SP2	C	Cl	C[4]	3:4:1:	3:	4:3:3:	C[4]-3:C-4:Cl-1:	C-3:	C[4]-4:C[4]-3:C-3:	C(C[4]C[4]2)(CCHH)(Cl)	Cl(CC[4]C)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CClC)	C(C[4]C[4]2)(CCHH)(Cl)	Cl(CC[4]C)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CClC)	118.9500	0.000	1	118.9500	0.000	1	118.4255	0.550	2	118.4255	0.550	2	116.5384	3.431	5	116.5384	3.431	5
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	3:	O-2:Cl-1:O-1:	C-3:	C-3:	C(OC)(Cl)(O)	Cl(COO)	O(CClO)	C(OC)(Cl)(O)	Cl(COO)	O(CClO)	124.8090	0.000	1	124.8090	0.000	1	125.9430	0.973	3	123.6600	5.811	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	3:	O-2:Cl-1:O-1:	C-3:	C-3:	C(OS)(Cl)(O)	Cl(COO)	O(CClO)	C(OS)(Cl)(O)	Cl(COO)	O(CClO)	126.5100	0.132	2	126.5100	0.017	2	125.9430	0.973	3	123.6600	5.811	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	3:	S-2:Cl-1:O-1:	C-3:	C-3:	C(SC)(Cl)(O)	Cl(COS)	O(CClS)	C(SC)(Cl)(O)	Cl(COS)	O(CClS)	120.8055	0.200	2	120.8055	0.040	2	121.9477	1.853	4	123.6600	5.811	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	3:	S-2:Cl-1:O-1:	C-3:	C-3:	C(SCl)(Cl)(O)	Cl(COS)	O(CClS)	C(SCl)(Cl)(O)	Cl(COS)	O(CClS)	123.4770	0.000	1	123.4770	0.000	1	121.9477	1.853	4	123.6600	5.811	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	3:	S-2:Cl-1:O-1:	C-3:	C-3:	C(SS)(Cl)(O)	Cl(COS)	O(CClS)	C(SS)(Cl)(O)	Cl(COS)	O(CClS)	122.7030	0.000	1	122.7030	0.000	1	121.9477	1.853	4	123.6600	5.811	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	3:1:1:	3:	3:	C-3:Cl-1:O-1:	C-3:	C-3:	C(CCrN)(Cl)(O)	Cl(CCO)	O(CClC)	C(CCrN)(Cl)(O)	Cl(CCO)	O(CClC)	119.2920	0.000	1	119.2920	0.000	1	121.5860	10.525	2	118.7616	2.471	34	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	3:1:1:	3:	3:	C-3:Cl-1:O-1:	C-3:	C-3:	C(CNO)(Cl)(O)	Cl(CCO)	O(CClC)	C(CNO)(Cl)(O)	Cl(CCO)	O(CClC)	123.8800	0.000	1	123.8800	0.000	1	121.5860	10.525	2	118.7616	2.471	34	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	3:1:1:	3:	3:	C[6]-3:Cl-1:O-1:	C-3:	C-3:	C(C[6]C[6]2)(Cl)(O)	Cl(CC[6]O)	O(CC[6]Cl)	C(C[6]C[6]2)(Cl)(O)	Cl(CC[6]O)	O(CC[6]Cl)	120.5215	0.050	2	120.5215	0.003	2	121.0230	0.756	3	118.7616	2.471	34	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	3:1:1:	3:	3:	C[6]-3:Cl-1:O-1:	C-3:	C-3:	C(C[6]C[6]N[6])(Cl)(O)	Cl(CC[6]O)	O(CC[6]Cl)	C(C[6]C[6]N[6])(Cl)(O)	Cl(CC[6]O)	O(CC[6]Cl)	122.0260	0.000	1	122.0260	0.000	1	121.0230	0.756	3	118.7616	2.471	34	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	3:1:1:	3:	3:	C[6a]-3:Cl-1:O-1:	C-3:	C-3:	C(C[6a]C[6a]2)(Cl)(O)	Cl(CC[6a]O)	O(CC[6a]Cl)	C(C[6a]C[6a]2)(Cl)(O)	Cl(CC[6a]O)	O(CC[6a]Cl)	118.2939	1.221	21	118.2939	1.490	21	118.2939	1.490	21	118.7616	2.471	34	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	3:1:1:	3:	3:	N-3:Cl-1:O-1:	C-3:	C-3:	C(NC[6a]2)(Cl)(O)	Cl(CNO)	O(CClN)	C(NC[6a]2)(Cl)(O)	Cl(CNO)	O(CClN)	118.9790	0.000	1	118.9790	0.000	1	118.9790	0.000	1	118.7616	2.471	34	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	3:1:1:	3:	3:	N[5]-3:Cl-1:O-1:	C-3:	C-3:	C(N[5]C[5]2)(Cl)(O)	Cl(CN[5]O)	O(CN[5]Cl)	C(N[5]C[5]2)(Cl)(O)	Cl(CN[5]O)	O(CN[5]Cl)	118.3574	0.660	7	118.3574	0.436	7	118.3574	0.436	7	118.7616	2.471	34	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	4:1:1:	3:	3:	C-4:Cl-1:O-1:	C-3:	C-3:	C(CCHN)(Cl)(O)	Cl(CCO)	O(CClC)	C(CCHN)(Cl)(O)	Cl(CCO)	O(CClC)	120.6130	0.000	1	120.6130	0.000	1	120.6130	0.000	1	121.0364	0.473	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	4:1:1:	3:	3:	C[5]-4:Cl-1:O-1:	C-3:	C-3:	C(C[5]C[5]N[5]H)(Cl)(O)	Cl(CC[5]O)	O(CC[5]Cl)	C(C[5]C[5]N[5]H)(Cl)(O)	Cl(CC[5]O)	O(CC[5]Cl)	121.3937	0.821	3	121.3937	0.674	3	121.3064	0.358	5	121.0364	0.473	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	4:1:1:	3:	3:	C[5]-4:Cl-1:O-1:	C-3:	C-3:	C(C[5]C[5]O[5]H)(Cl)(O)	Cl(CC[5]O)	O(CC[5]Cl)	C(C[5]C[5]O[5]H)(Cl)(O)	Cl(CC[5]O)	O(CC[5]Cl)	121.1755	0.170	2	121.1755	0.029	2	121.3064	0.358	5	121.0364	0.473	7	119.8077	5.764	48	119.8077	5.764	48
930	790	863	0:SP2_SP-NON_SP2	C	Cl	O	4:1:1:	3:	3:	P-4:Cl-1:O-1:	C-3:	C-3:	C(PClCW)(Cl)(O)	Cl(COP)	O(CClP)	C(PClCW)(Cl)(O)	Cl(COP)	O(CClP)	120.1100	0.000	1	120.1100	0.000	1	120.1100	0.000	1	121.0364	0.473	7	119.8077	5.764	48	119.8077	5.764	48
930	790	893	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	3:4:	O-2:Cl-1:H-1:	C-3:	C-3:C-4:	C(OC)(Cl)(H)	Cl(CHO)	O(CClH)(CH3)	C(OC)(Cl)(H)	Cl(CHO)	O(CClH)(CH3)	117.2470	0.000	1	117.2470	0.000	1	117.2470	0.000	1	117.2470	0.000	1	111.2940	15.308	7	111.2940	15.308	7
930	790	893	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	4:3:	O-2:Cl-1:O-1:	C-3:	C-4:C-3:	C(OC)(Cl)(O)	Cl(COO)	O(CCl3)(CClO)	C(OC)(Cl)(O)	Cl(COO)	O(CCl3)(CClO)	107.3340	0.000	1	107.3340	0.000	1	107.3340	0.000	1	107.6287	0.463	3	111.2940	15.308	7	111.2940	15.308	7
930	790	893	0:SP2_SP-NON_SP2	C	Cl	O	2:1:1:	3:	4:3:	O-2:Cl-1:O-1:	C-3:	S-4:C-3:	C(OS)(Cl)(O)	Cl(COO)	O(SCOO)(CClO)	C(OS)(Cl)(O)	Cl(COO)	O(SCOO)(CClO)	107.7760	0.892	2	107.7760	0.796	2	107.7760	0.796	2	107.6287	0.463	3	111.2940	15.308	7	111.2940	15.308	7
930	790	893	0:SP2_SP-NON_SP2	C	Cl	O	2:3:1:	3:	4:3:	O-2:C-3:Cl-1:	C-3:	C[6]-4:C-3:	C(OC[6])(CClC)(Cl)	Cl(CCO)	O(C[6]C[6]2H)(CClC)	C(OC[6])(CClC)(Cl)	Cl(CCO)	O(C[6]C[6]2H)(CClC)	115.0860	0.000	1	115.0860	0.000	1	115.0860	0.000	1	115.0860	0.000	1	111.2940	15.308	7	111.2940	15.308	7
930	790	893	0:SP2_SP-NON_SP2	C	Cl	O	3:2:1:	3:	3:3:	C-3:O-2:Cl-1:	C-3:	C-3:C-3:	C(CCH)(OC)(Cl)	Cl(CCO)	O(CClC)(CCO)	C(CCH)(OC)(Cl)	Cl(CCO)	O(CClC)(CCO)	111.9195	0.121	2	111.9195	0.015	2	111.9195	0.015	2	111.9195	0.015	2	111.2940	15.308	7	111.2940	15.308	7
930	790	902	0:SP2_SP-NON_SP2	C	Cl	C[3]	3:1:1:	3:	4:4:3:	C[3]-3:Cl-1:H-1:	C-3:	C[3]-4:C[3]-4:C-3:	C(C[3]C[3]2)(Cl)(H)	Cl(CC[3]H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C(C[3]C[3]2)(Cl)(H)	Cl(CC[3]H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	122.1000	0.000	1	122.1000	0.000	1	122.1000	0.000	1	122.1000	0.000	1	117.3220	17.122	3	117.3220	17.122	3
930	790	902	0:SP2_SP-NON_SP2	C	Cl	C[3]	3:4:1:	3:	4:3:3:	C[3]-3:C-4:Cl-1:	C-3:	C[3]-4:C[3]-3:C-3:	C(C[3]C[3]2)(CCHH)(Cl)	Cl(CC[3]C)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C(C[3]C[3]2)(CCHH)(Cl)	Cl(CC[3]C)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	114.9330	0.011	2	114.9330	0.000	2	114.9330	0.000	2	114.9330	0.000	2	117.3220	17.122	3	117.3220	17.122	3
930	790	909	0:SP2_SP-NON_SP2	C	Cl	S	2:1:1:	3:	3:1:	S-2:Cl-1:O-1:	C-3:	C-3:Cl-1:	C(SCl)(Cl)(O)	Cl(COS)	S(CClO)(Cl)	C(SCl)(Cl)(O)	Cl(COS)	S(CClO)(Cl)	105.7160	0.000	1	105.7160	0.000	1	105.7160	0.000	1	105.7160	0.000	1	110.3206	22.270	5	110.3206	22.270	5
930	790	909	0:SP2_SP-NON_SP2	C	Cl	S	2:1:1:	3:	3:2:	S-2:Cl-1:O-1:	C-3:	C-3:S-2:	C(SS)(Cl)(O)	Cl(COS)	S(CClO)(SC)	C(SS)(Cl)(O)	Cl(COS)	S(CClO)(SC)	107.9380	0.000	1	107.9380	0.000	1	107.9380	0.000	1	107.9380	0.000	1	110.3206	22.270	5	110.3206	22.270	5
930	790	909	0:SP2_SP-NON_SP2	C	Cl	S	2:1:1:	3:	3:4:	S-2:Cl-1:O-1:	C-3:	C-3:C-4:	C(SC)(Cl)(O)	Cl(COS)	S(CClO)(CH3)	C(SC)(Cl)(O)	Cl(COS)	S(CClO)(CH3)	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1	110.3206	22.270	5	110.3206	22.270	5
930	790	909	0:SP2_SP-NON_SP2	C	Cl	S	2:1:1:	3:	4:3:	S-2:Cl-1:O-1:	C-3:	C-4:C-3:	C(SC)(Cl)(O)	Cl(COS)	S(CCHH)(CClO)	C(SC)(Cl)(O)	Cl(COS)	S(CCHH)(CClO)	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	110.3206	22.270	5	110.3206	22.270	5
930	790	909	0:SP2_SP-NON_SP2	C	Cl	S	2:3:1:	3:	3:3:	S-2:C-3:Cl-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCN)(Cl)	Cl(CCS)	S(C[6a]C[6a]2)(CClC)	C(SC[6a])(CCN)(Cl)	Cl(CCS)	S(C[6a]C[6a]2)(CClC)	118.1800	0.000	1	118.1800	0.000	1	118.1800	0.000	1	118.1800	0.000	1	110.3206	22.270	5	110.3206	22.270	5
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	2:3:1:	3:	3:3:3:	S-2:C-3:Cl-1:	C-3:	C-3:C-3:N-3:	C(SC[6a])(CCN)(Cl)	Cl(CCS)	C(CClC)(CClS)(NOO)	C(SC[6a])(CCN)(Cl)	Cl(CCS)	C(CClC)(CClS)(NOO)	115.5690	0.000	1	115.5690	0.000	1	115.5690	0.000	1	115.5690	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	2:3:1:	3:	3:4:1:	O-2:C-3:Cl-1:	C-3:	C-3:C-4:Cl-1:	C(OC[6])(CClC)(Cl)	Cl(CCO)	C(CClO)(CH3)(Cl)	C(OC[6])(CClC)(Cl)	Cl(CCO)	C(CClO)(CH3)(Cl)	118.8110	0.000	1	118.8110	0.000	1	118.8110	0.000	1	118.8110	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	2:3:3:	C-3:Cl-1:Cl-1:	C-3:	S-2:C-3:C-3:	C(CCS)(Cl)2	Cl(CClC)	C(SC[6a])(CCl2)(CCN)	C(CCS)(Cl)2	Cl(CClC)	C(SC[6a])(CCl2)(CCN)	122.5085	0.449	2	122.5085	0.202	2	122.5085	0.202	2	122.5085	0.202	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:1:1:	C-3:Cl-1:Cl-1:	C-3:	C-3:Cl-1:Cl-1:	C(CCl2)(Cl)2	Cl(CClC)	C(CCl2)(Cl)2	C(CCl2)(Cl)2	Cl(CClC)	C(CCl2)(Cl)2	122.4192	2.356	10	122.4192	5.550	10	122.4192	5.550	10	122.3353	4.965	15	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:1:1:	C-3:Cl-1:Cl-1:	C-3:	C-3:Cl-1:H-1:	C(CClH)(Cl)2	Cl(CClC)	C(CCl2)(Cl)(H)	C(CClH)(Cl)2	Cl(CClC)	C(CCl2)(Cl)(H)	122.8685	2.391	2	122.8685	5.716	2	122.8685	5.716	2	122.3353	4.965	15	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:1:1:	C-3:Cl-1:H-1:	C-3:	C-3:Cl-1:Cl-1:	C(CCl2)(Cl)(H)	Cl(CCH)	C(CClH)(Cl)2	C(CCl2)(Cl)(H)	Cl(CCH)	C(CClH)(Cl)2	124.5070	0.000	1	124.5070	0.000	1	124.5070	0.000	1	122.3353	4.965	15	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:1:1:	C-3:Cl-1:H-1:	C-3:	C-3:Cl-1:H-1:	C(CClH)(Cl)(H)	Cl(CCH)	C(CClH)(Cl)(H)	C(CClH)(Cl)(H)	Cl(CCH)	C(CClH)(Cl)(H)	120.2970	0.427	2	120.2970	0.182	2	120.2970	0.182	2	122.3353	4.965	15	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:2:1:	C-3:Cl-1:Cl-1:	C-3:	C-3:O-2:O-1:	C(COO)(Cl)2	Cl(CClC)	C(CCl2)(OH)(O)	C(COO)(Cl)2	Cl(CClC)	C(CCl2)(OH)(O)	108.6780	0.816	2	108.6780	0.666	2	108.6780	0.666	2	112.5660	45.683	3	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:2:1:	C-3:Cl-1:H-1:	C-3:	C-3:O-2:H-1:	C(CHO)(Cl)(H)	Cl(CCH)	C(CClH)(OC)(H)	C(CHO)(Cl)(H)	Cl(CCH)	C(CClH)(OC)(H)	120.3420	0.000	1	120.3420	0.000	1	120.3420	0.000	1	112.5660	45.683	3	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(Cl)2	Cl(CClC)	C(CCl2)(CCN)(Cl)	C(CClC)(Cl)2	Cl(CClC)	C(CCl2)(CCN)(Cl)	122.7347	1.345	12	122.7347	1.809	12	122.7347	1.809	12	121.9675	10.226	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(Cl)2	Cl(CClC)	C(C[6a]C[6a,6a]C[6a])(CCl2)(H)	C(CC[6a]H)(Cl)2	Cl(CClC)	C(C[6a]C[6a,6a]C[6a])(CCl2)(H)	123.5485	1.078	2	123.5485	1.163	2	123.5485	1.163	2	121.9675	10.226	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:H-1:	C-3:	C-3:C-3:H-1:	C(CCH)(Cl)(H)	Cl(CCH)	C(CClH)(CCH)(H)	C(CCH)(Cl)(H)	Cl(CCH)	C(CClH)(CCH)(H)	115.0880	0.000	1	115.0880	0.000	1	115.0880	0.000	1	121.9675	10.226	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:H-1:	C-3:	C-3:N-3:Cl-1:	C(CClN)(Cl)(H)	Cl(CCH)	C(CClH)(NCS)(Cl)	C(CClN)(Cl)(H)	Cl(CCH)	C(CClH)(NCS)(Cl)	122.6740	0.000	1	122.6740	0.000	1	122.6740	0.000	1	121.9675	10.226	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:H-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(Cl)(H)	Cl(CCH)	C(C[6a]C[6a]2)(CClH)(H)	C(CC[6a]H)(Cl)(H)	Cl(CCH)	C(C[6a]C[6a]2)(CClH)(H)	122.4900	0.000	1	122.4900	0.000	1	122.4900	0.000	1	121.9675	10.226	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:H-1:	C-3:	N[5a]-3:C-3:Cl-1:	C(CN[5a]Cl)(Cl)(H)	Cl(CCH)	C(N[5a]C[5a,6a]2)(CClH)(Cl)	C(CN[5a]Cl)(Cl)(H)	Cl(CCH)	C(N[5a]C[5a,6a]2)(CClH)(Cl)	123.7675	0.354	2	123.7675	0.126	2	123.7675	0.126	2	121.9675	10.226	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(Cl)(O)	Cl(CCO)	C(CClO)(NSS)(O)	C(CNO)(Cl)(O)	Cl(CCO)	C(CClO)(NSS)(O)	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	121.9675	10.226	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:2:	C-3:Cl-1:Cl-1:	C-3:	C-3:C-3:S-2:	C(CCS)(Cl)2	Cl(CClC)	C(CCl2)(CCN)(SC)	C(CCS)(Cl)2	Cl(CClC)	C(CCl2)(CCN)(SC)	123.2000	0.714	2	123.2000	0.510	2	123.2000	0.510	2	123.2149	0.694	32	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:2:	C-3:Cl-1:Cl-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(Cl)2	Cl(CClC)	C(C[6a]C[6a]2)(CCl2)(NN)	C(CC[6a]N)(Cl)2	Cl(CClC)	C(C[6a]C[6a]2)(CCl2)(NN)	123.3375	0.804	26	123.3375	0.646	26	123.3375	0.646	26	123.2149	0.694	32	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:2:	C-3:Cl-1:Cl-1:	C-3:	N[6]-3:C-3:C-2:	C(CN[6]C)(Cl)2	Cl(CClC)	C(N[6]C[6,6a]2)(CCl2)(CC)	C(CN[6]C)(Cl)2	Cl(CClC)	C(N[6]C[6,6a]2)(CCl2)(CC)	122.6710	1.263	2	122.6710	1.595	2	122.6710	1.595	2	123.2149	0.694	32	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:3:2:	C-3:Cl-1:H-1:	C-3:	N[5a]-3:C-3:N-2:	C(CN[5a]N)(Cl)(H)	Cl(CCH)	C(N[5a]C[5a]2)(CClH)(NC)	C(CN[5a]N)(Cl)(H)	Cl(CCH)	C(N[5a]C[5a]2)(CClH)(NC)	122.1800	0.359	2	122.1800	0.129	2	122.1800	0.129	2	123.2149	0.694	32	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:4:3:	C-3:Cl-1:Cl-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(Cl)2	Cl(CClC)	C(C[6a]C[6a]2)(CClHH)(CCl2)	C(CC[6a]C)(Cl)2	Cl(CClC)	C(C[6a]C[6a]2)(CClHH)(CCl2)	123.8692	0.318	8	123.8692	0.101	8	123.8692	0.101	8	124.0412	0.355	9	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	3:4:3:	C-3:Cl-1:H-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(Cl)(H)	Cl(CCH)	C(C[6a]C[6a]2)(CCHH)(CClH)	C(CC[6a]C)(Cl)(H)	Cl(CCH)	C(C[6a]C[6a]2)(CCHH)(CClH)	125.4170	0.000	1	125.4170	0.000	1	125.4170	0.000	1	124.0412	0.355	9	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:Cl-1:	C-3:	C-4:C-3:Cl-1:	C(CClC)(Cl)2	Cl(CClC)	C(CCl2C)(CCl2)(Cl)	C(CClC)(Cl)2	Cl(CClC)	C(CCl2C)(CCl2)(Cl)	124.2125	3.400	4	124.2125	11.560	4	124.2125	11.560	4	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:Cl-1:	C-3:	C-4:C-3:H-1:	C(CCH)(Cl)2	Cl(CClC)	C(CHHO)(CCl2)(H)	C(CCH)(Cl)2	Cl(CClC)	C(CHHO)(CCl2)(H)	123.2821	0.614	8	123.2821	0.377	8	123.2821	0.377	8	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:Cl-1:	C-3:	C[3]-4:C-3:H-1:	C(CC[3]H)(Cl)2	Cl(CClC)	C(C[3]C[3]2H)(CCl2)(H)	C(CC[3]H)(Cl)2	Cl(CClC)	C(C[3]C[3]2H)(CCl2)(H)	123.1887	0.098	4	123.1887	0.010	4	123.1887	0.010	4	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:Cl-1:	C-3:	C[5]-4:C-3:H-1:	C(CC[5]H)(Cl)2	Cl(CClC)	C(C[5]C[5]2Fe)(CCl2)(H)	C(CC[5]H)(Cl)2	Cl(CClC)	C(C[5]C[5]2Fe)(CCl2)(H)	123.5290	2.058	2	123.5290	4.234	2	123.5290	4.234	2	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:Cl-1:	C-3:	C[6]-4:C-3:H-1:	C(CC[6]H)(Cl)2	Cl(CClC)	C(C[6]C[5,6]C[6]H)(CCl2)(H)	C(CC[6]H)(Cl)2	Cl(CClC)	C(C[6]C[5,6]C[6]H)(CCl2)(H)	123.6390	2.239	2	123.6390	5.012	2	123.6390	5.012	2	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:H-1:	C-3:	C-4:C-3:Cl-1:	C(CClC)(Cl)(H)	Cl(CCH)	C(CC[6a]CN)(CClH)(Cl)	C(CClC)(Cl)(H)	Cl(CCH)	C(CC[6a]CN)(CClH)(Cl)	126.2500	0.000	1	126.2500	0.000	1	126.2500	0.000	1	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:H-1:	C-3:	C[6]-4:C-3:H-1:	C(CC[6]H)(Cl)(H)	Cl(CCH)	C(C[6]C[6]2C)(CClH)(H)	C(CC[6]H)(Cl)(H)	Cl(CCH)	C(C[6]C[6]2C)(CClH)(H)	121.7830	0.000	1	121.7830	0.000	1	121.7830	0.000	1	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:1:	C-3:Cl-1:H-1:	C-3:	P-4:C-3:Cl-1:	C(CClP)(Cl)(H)	Cl(CCH)	C(PC[6a]2O)(CClH)(Cl)	C(CClP)(Cl)(H)	Cl(CCH)	C(PC[6a]2O)(CClH)(Cl)	125.0100	0.000	1	125.0100	0.000	1	125.0100	0.000	1	123.6192	2.814	23	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:3:	C-3:Cl-1:H-1:	C-3:	C-4:C-3:C-3:	C(CCC)(Cl)(H)	Cl(CCH)	C(CCFF)(CClH)(CCC)	C(CCC)(Cl)(H)	Cl(CCH)	C(CCFF)(CClH)(CCC)	125.2570	0.000	1	125.2570	0.000	1	125.2570	0.000	1	124.9420	0.198	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:3:	C-3:Cl-1:H-1:	C-3:	C[5]-4:C[6a]-3:C-3:	C(CC[6a]C[5])(Cl)(H)	Cl(CCH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CClH)	C(CC[6a]C[5])(Cl)(H)	Cl(CCH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CClH)	124.6270	0.000	1	124.6270	0.000	1	124.6270	0.000	1	124.9420	0.198	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:1:1:	3:	4:3:4:	C-3:Cl-1:H-1:	C-3:	C-4:C-3:C-4:	C(CCC)(Cl)(H)	Cl(CCH)	C(CClCH)(CClH)(CH3)	C(CCC)(Cl)(H)	Cl(CCH)	C(CClCH)(CClH)(CH3)	124.1230	0.000	1	124.1230	0.000	1	124.1230	0.000	1	124.1230	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	3:2:1:	C-3:N-2:Cl-1:	C-3:	C-3:O-2:O-1:	C(COO)(NN)(Cl)	Cl(CCN)	C(CClN)(OC)(O)	C(COO)(NN)(Cl)	Cl(CCN)	C(CClN)(OC)(O)	115.0905	0.332	4	115.0905	0.110	4	115.0905	0.110	4	115.0905	0.110	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	3:3:1:	C-3:O-2:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(Cl)	Cl(CCO)	C(CClO)(CCC)(H)	C(CCH)(OC)(Cl)	Cl(CCO)	C(CClO)(CCC)(H)	128.4830	0.000	1	128.4830	0.000	1	126.5390	7.558	2	126.5390	7.558	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	3:3:1:	C-3:O-2:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(Cl)	Cl(CCO)	C(CClO)(CCH)(H)	C(CCH)(OC)(Cl)	Cl(CCO)	C(CClO)(CCH)(H)	124.5950	0.000	1	124.5950	0.000	1	126.5390	7.558	2	126.5390	7.558	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	3:3:2:	C-3:N-2:Cl-1:	C-3:	C[5a]-3:C-3:S-2:	C(CC[5a]S)(NC[5])(Cl)	Cl(CCN)	C(C[5a]C[5a]2)(CClN)(SS)	C(CC[5a]S)(NC[5])(Cl)	Cl(CCN)	C(C[5a]C[5a]2)(CClN)(SS)	119.1405	0.357	2	119.1405	0.128	2	119.1405	0.128	2	119.1405	0.128	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	3:3:3:	C-3:C-2:Cl-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CC)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)2(CClC)	C(CC[6a]2)(CC)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)2(CClC)	118.4920	0.000	1	118.4920	0.000	1	118.4920	0.000	1	118.4920	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	3:4:1:	C-3:N-2:Cl-1:	C-3:	C-3:C-4:O-1:	C(CCO)(NN)(Cl)	Cl(CCN)	C(CClN)(CH3)(O)	C(CCO)(NN)(Cl)	Cl(CCN)	C(CClN)(CH3)(O)	116.8965	0.384	6	116.8965	0.148	6	116.8965	0.148	6	116.8965	0.148	6	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	3:4:2:	C-3:N-2:Cl-1:	C-3:	C-3:C-4:N-2:	C(CCN)(NN)(Cl)	Cl(CCN)	C(CClN)(CH3)(NN)	C(CCN)(NN)(Cl)	Cl(CCN)	C(CClN)(CH3)(NN)	117.1365	0.006	2	117.1365	0.000	2	117.1365	0.000	2	117.1365	0.000	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:2:1:	3:	4:3:2:	C-3:N-2:Cl-1:	C-3:	C-4:C-3:N-2:	C(CCN)(NO)(Cl)	Cl(CCN)	C(CCHH)(CClN)(NO)	C(CCN)(NO)(Cl)	Cl(CCN)	C(CCHH)(CClN)(NO)	118.0770	0.093	2	118.0770	0.009	2	118.0770	0.009	2	118.0770	0.009	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	2:3:1:	C-3:C-3:Cl-1:	C-3:	O-2:C-3:H-1:	C(CCO)(CHO)(Cl)	Cl(CCC)	C(OC[3x6])(CClC)(H)	C(CCO)(CHO)(Cl)	Cl(CCC)	C(OC[3x6])(CClC)(H)	119.4630	0.460	2	119.4630	0.211	2	119.4630	0.211	2	119.4630	0.211	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:1:1:	C-3:C-3:Cl-1:	C-3:	C-3:Cl-1:Cl-1:	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CClC)(Cl)2	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CClC)(Cl)2	118.9435	1.371	6	118.9435	1.881	6	118.9435	1.881	6	119.3848	3.319	14	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:1:1:	C-3:C-3:Cl-1:	C-3:	C-3:H-1:H-1:	C(CCC)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	C(CCC)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	120.1840	0.000	1	120.1840	0.000	1	120.1840	0.000	1	119.3848	3.319	14	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:1:1:	C-3:N-3:Cl-1:	C-3:	C-3:Cl-1:H-1:	C(CClH)(NCS)(Cl)	Cl(CCN)	C(CClN)(Cl)(H)	C(CClH)(NCS)(Cl)	Cl(CCN)	C(CClN)(Cl)(H)	117.4530	0.000	1	117.4530	0.000	1	117.4530	0.000	1	119.3848	3.319	14	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:1:1:	C-3:N-3:Cl-1:	C-3:	C-3:H-1:H-1:	C(CHH)(NCC)(Cl)	Cl(CCN)	C(CClN)(H)2	C(CHH)(NCC)(Cl)	Cl(CCN)	C(CClN)(H)2	121.5840	0.000	1	121.5840	0.000	1	121.5840	0.000	1	119.3848	3.319	14	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:1:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(CHH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(H)2	C(C[6a]C[6a]2)(CHH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(H)2	119.6340	0.000	1	119.6340	0.000	1	119.6340	0.000	1	119.3848	3.319	14	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:1:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:H-1:I-1:	C(C[6a]C[6a]2)(CHI)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(H)(I)	C(C[6a]C[6a]2)(CHI)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(H)(I)	117.3515	0.112	2	117.3515	0.013	2	117.3515	0.013	2	119.3848	3.319	14	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:1:1:	N[5a]-3:C-3:Cl-1:	C-3:	C-3:Cl-1:H-1:	C(N[5a]C[5a,6a]2)(CClH)(Cl)	Cl(CN[5a]C)	C(CN[5a]Cl)(Cl)(H)	C(N[5a]C[5a,6a]2)(CClH)(Cl)	Cl(CN[5a]C)	C(CN[5a]Cl)(Cl)(H)	122.0840	0.670	2	122.0840	0.449	2	122.0840	0.449	2	119.3848	3.319	14	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:1:	C-3:C-3:Cl-1:	C-3:	C-3:O-2:O-1:	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	113.2390	0.000	1	113.2390	0.000	1	114.0240	3.059	7	114.4518	4.086	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:1:	C-3:C-3:Cl-1:	C-3:	C-3:O-2:O-1:	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(OH)(O)	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(OH)(O)	112.7760	0.000	1	112.7760	0.000	1	114.0240	3.059	7	114.4518	4.086	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:1:	C-3:C-3:Cl-1:	C-3:	C-3:O-2:O-1:	C(CCN)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	C(CCN)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	115.0000	0.000	1	115.0000	0.000	1	114.0240	3.059	7	114.4518	4.086	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:1:	C-3:C-3:Cl-1:	C-3:	C-3:O-2:O-1:	C(CCS)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	C(CCS)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	116.8960	0.000	1	116.8960	0.000	1	114.0240	3.059	7	114.4518	4.086	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:1:	C-3:C-3:Cl-1:	C-3:	C-3:O-2:O-1:	C(CC[6a]H)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	C(CC[6a]H)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	112.4510	0.512	2	112.4510	0.262	2	114.0240	3.059	7	114.4518	4.086	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:1:	C-3:C-3:Cl-1:	C-3:	C-3:O-2:O-1:	C(CHN)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	C(CHN)(COO)(Cl)	Cl(CCC)	C(CClC)(OC)(O)	115.3550	0.000	1	115.3550	0.000	1	114.0240	3.059	7	114.4518	4.086	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-2:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CN)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CN)(H)	117.4460	0.000	1	117.4460	0.000	1	117.4460	0.000	1	114.4518	4.086	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:2:2:	C-3:C-3:Cl-1:	C-3:	C-3:O-2:O-2:	C(CIrC)(COO)(Cl)	Cl(CCC)	C(CClC)(OIr)(OC)	C(CIrC)(COO)(Cl)	Cl(CCC)	C(CClC)(OIr)(OC)	119.6470	0.000	1	119.6470	0.000	1	119.6470	0.000	1	119.6470	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CC[6a]O)(CClC)(Cl)	Cl(CCC)	C(CC[6a]O)(CClC)(Cl)	C(CC[6a]O)(CClC)(Cl)	Cl(CCC)	C(CC[6a]O)(CClC)(Cl)	122.1620	1.542	4	122.1620	2.378	4	118.7991	8.919	13	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(CCH)(Cl)	Cl(CCC)	C(CClC)2(Cl)	C(CClC)(CCH)(Cl)	Cl(CCC)	C(CClC)2(Cl)	116.4405	0.295	2	116.4405	0.087	2	118.7991	8.919	13	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(CCO)(Cl)	Cl(CCC)	C(CClC)2(Cl)	C(CClC)(CCO)(Cl)	Cl(CCC)	C(CClC)2(Cl)	119.6225	0.548	2	119.6225	0.300	2	118.7991	8.919	13	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)2(Cl)	Cl(CCC)	C(CClC)(CCH)(Cl)	C(CClC)2(Cl)	Cl(CCC)	C(CClC)(CCH)(Cl)	116.3380	0.284	2	116.3380	0.081	2	118.7991	8.919	13	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)2(Cl)	Cl(CCC)	C(CClC)(CCO)(Cl)	C(CClC)2(Cl)	Cl(CCC)	C(CClC)(CCO)(Cl)	118.7720	0.610	2	118.7720	0.372	2	118.7991	8.919	13	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)2(Cl)	Cl(CCC)	C(CClC)2(Cl)	C(CClC)2(Cl)	Cl(CCC)	C(CClC)2(Cl)	113.3940	0.000	1	113.3940	0.000	1	118.7991	8.919	13	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(Cl)	Cl(CCC)	C(CClC)(CCH)(H)	C(CCH)(CCO)(Cl)	Cl(CCC)	C(CClC)(CCH)(H)	114.8945	0.011	2	114.8945	0.000	2	115.9804	6.785	14	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(CNO)(H)	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(CNO)(H)	120.7350	0.000	1	120.7350	0.000	1	115.9804	6.785	14	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(COO)(H)	C(CCH)(COO)(Cl)	Cl(CCC)	C(CClC)(COO)(H)	121.4650	0.000	1	121.4650	0.000	1	115.9804	6.785	14	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(Cl)	Cl(CCC)	C(CC[5]H)(CClC)(H)	C(CCH)2(Cl)	Cl(CCC)	C(CC[5]H)(CClC)(H)	115.6015	2.081	6	115.6015	4.330	6	115.9804	6.785	14	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CClC)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCO)(H)	C(CClC)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCO)(H)	114.4290	0.566	2	114.4290	0.320	2	115.9804	6.785	14	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(COsH)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCP)(H)	C(COsH)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCP)(H)	115.6070	0.000	1	115.6070	0.000	1	115.9804	6.785	14	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CSiC)(CCH)(Cl)	Cl(CCC)	C(CBr2)(CClC)(H)	C(CSiC)(CCH)(Cl)	Cl(CCC)	C(CBr2)(CClC)(H)	113.6630	0.000	1	113.6630	0.000	1	115.9804	6.785	14	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:O-1:	C(CCO)(CHO)(Cl)	Cl(CCC)	C(CClC)(CCH)(O)	C(CCO)(CHO)(Cl)	Cl(CCC)	C(CClC)(CCH)(O)	116.4470	0.987	2	116.4470	0.974	2	113.7545	9.991	4	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:O-1:	C(CClC)(CCO)(Cl)	Cl(CCC)	C(CClC)(CCC)(O)	C(CClC)(CCO)(Cl)	Cl(CCC)	C(CClC)(CCC)(O)	111.0620	0.014	2	111.0620	0.000	2	113.7545	9.991	4	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:N-3:H-1:	C(CHN)(COO)(Cl)	Cl(CCC)	C(CClC)(NCH)(H)	C(CHN)(COO)(Cl)	Cl(CCC)	C(CClC)(NCH)(H)	119.6260	0.000	1	119.6260	0.000	1	119.6260	0.000	1	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:N-3:O-1:	C(CCH)(CNO)(Cl)	Cl(CCC)	C(CClC)(NCS)(O)	C(CCH)(CNO)(Cl)	Cl(CCC)	C(CClC)(NCS)(O)	113.1850	0.000	1	113.1850	0.000	1	112.9360	0.124	2	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C-3:N-3:O-1:	C(CCO)(CNO)(Cl)	Cl(CCC)	C(CClC)(NCH)(O)	C(CCO)(CNO)(Cl)	Cl(CCC)	C(CClC)(NCH)(O)	112.6870	0.000	1	112.6870	0.000	1	112.9360	0.124	2	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[5a]C[5a]O[5a])(CClC)(H)	C(CC[5a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[5a]C[5a]O[5a])(CClC)(H)	121.3790	0.817	2	121.3790	0.668	2	121.3790	0.668	2	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	122.0803	2.293	3	122.0803	5.259	3	122.8162	3.847	5	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(COO)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]H)(COO)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	123.9200	0.899	2	123.9200	0.809	2	122.8162	3.847	5	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[5a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(O)	C(CC[5a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(O)	112.3180	2.806	2	112.3180	7.873	2	113.5986	8.887	9	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(O)	C(CC[6a]H)(CC[6a]O)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(O)	113.1133	0.444	3	113.1133	0.197	3	113.5986	8.887	9	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CClC)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(O)	C(CC[6a]O)(CClC)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(O)	114.6028	4.274	4	114.6028	18.269	4	113.5986	8.887	9	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:N-3:Cl-1:	C-3:	C-3:N-3:Cl-1:	C(CClN)(NCoO)(Cl)	Cl(CCN)	C(CClN)(NCoO)(Cl)	C(CClN)(NCoO)(Cl)	Cl(CCN)	C(CClN)(NCoO)(Cl)	122.5482	0.420	29	122.5482	0.176	29	122.9349	0.435	46	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:N-3:Cl-1:	C-3:	C-3:N-3:Cl-1:	C(CClN)(NFeO)(Cl)	Cl(CCN)	C(CClN)(NFeO)(Cl)	C(CClN)(NFeO)(Cl)	Cl(CCN)	C(CClN)(NFeO)(Cl)	123.5946	0.427	17	123.5946	0.182	17	122.9349	0.435	46	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C-3:N-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(NCS)(Cl)	Cl(CCN)	C(C[6a]C[6a]2)(CClN)(H)	C(CC[6a]H)(NCS)(Cl)	Cl(CCN)	C(C[6a]C[6a]2)(CClN)(H)	119.0060	0.000	1	119.0060	0.000	1	119.0060	0.000	1	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:Cl-1:	C-3:	C-3:N-3:O-1:	C(C[6]C[6]2)(CNO)(Cl)	Cl(CC[6]C)	C(CC[6]Cl)(NCC)(O)	C(C[6]C[6]2)(CNO)(Cl)	Cl(CC[6]C)	C(CC[6]Cl)(NCC)(O)	115.4480	0.000	1	115.4480	0.000	1	115.4480	0.000	1	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CCH)(H)	117.6240	1.229	2	117.6240	1.510	2	119.6351	3.052	8	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CCO)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CCO)(H)	120.8410	0.000	1	120.8410	0.000	1	119.6351	3.052	8	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CC[6a]O)(H)	121.2850	0.875	2	121.2850	0.766	2	119.6351	3.052	8	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CHO)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CHO)(H)	117.8380	0.000	1	117.8380	0.000	1	119.6351	3.052	8	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CNO)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CNO)(H)	120.2920	0.066	2	120.2920	0.004	2	119.6351	3.052	8	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CHN)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(NOO)(H)	C(C[6a]C[6a]2)(CHN)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(NOO)(H)	115.3530	0.000	1	115.3530	0.000	1	115.3530	0.000	1	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:Cl-1:	C(C[6a]C[6a]2)(CC[6a]Cl)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Cl)(Cl)	C(C[6a]C[6a]2)(CC[6a]Cl)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Cl)(Cl)	120.5025	0.183	2	120.5025	0.034	2	120.5270	0.022	4	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:Cl-1:	C(C[6a]C[6a]N[6a])(CC[6a]Cl)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]Cl)(Cl)	C(C[6a]C[6a]N[6a])(CC[6a]Cl)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]Cl)(Cl)	120.5515	0.170	2	120.5515	0.029	2	120.5270	0.022	4	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CC[6a]H)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Cl)(H)	120.9062	0.838	4	120.9062	0.702	4	121.0362	0.611	5	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CC[6a]H)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]Cl)(H)	121.5560	0.000	1	121.5560	0.000	1	121.0362	0.611	5	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:1:	N-3:C-3:Cl-1:	C-3:	C-3:N-3:H-1:	C(NCoO)(CHN)(Cl)	Cl(CCN)	C(CClN)(NCoO)(H)	C(NCoO)(CHN)(Cl)	Cl(CCN)	C(CClN)(NCoO)(H)	121.6980	0.000	1	121.6980	0.000	1	121.6980	0.000	1	119.8183	14.786	117	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:2:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(Cl)	Cl(CCC)	C(CClC)(CCO)(ORh)	C(CCH)(CCO)(Cl)	Cl(CCC)	C(CClC)(CCO)(ORh)	114.3950	0.010	2	114.3950	0.000	2	115.7305	2.488	4	116.3968	4.086	5	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:2:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:O-2:	C(CCO)(CNO)(Cl)	Cl(CCC)	C(CClC)(CCO)(OH)	C(CCO)(CNO)(Cl)	Cl(CCC)	C(CClC)(CCO)(OH)	116.6600	0.000	1	116.6600	0.000	1	115.7305	2.488	4	116.3968	4.086	5	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:2:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:O-2:	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CHH)(ONi)	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CHH)(ONi)	117.4720	0.000	1	117.4720	0.000	1	115.7305	2.488	4	116.3968	4.086	5	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:S-2:	C(C[6a]C[6a]2)(CC[6a]S)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Cl)(SC)	C(C[6a]C[6a]2)(CC[6a]S)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Cl)(SC)	119.0620	0.000	1	119.0620	0.000	1	119.0620	0.000	1	116.3968	4.086	5	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CHH)(Cl)	Cl(CCC)	C(CClC)(CCH)(COO)	C(CCC)(CHH)(Cl)	Cl(CCC)	C(CClC)(CCH)(COO)	114.0930	0.000	1	114.0930	0.000	1	114.0930	0.000	1	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:N-3:	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CClC)(CClS)(NOO)	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CClC)(CClS)(NOO)	116.5620	0.000	1	116.5620	0.000	1	117.1797	0.967	6	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:N-3:	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CClC)(CSS)(NOO)	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CClC)(CSS)(NOO)	115.6250	0.000	1	115.6250	0.000	1	117.1797	0.967	6	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:N-3:	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CN[6]S)(CClC)(NOO)	C(CCl2)(CCN)(Cl)	Cl(CCC)	C(CN[6]S)(CClC)(NOO)	117.7227	0.534	4	117.7227	0.285	4	117.1797	0.967	6	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	C-3:C-3:Cl-1:	C-3:	C[6a]-3:C-3:N-3:	C(CC[6a]N)2(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(NCC)	C(CC[6a]N)2(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(NCC)	114.9710	0.000	1	114.9710	0.000	1	114.9710	0.000	1	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:Cl-1:	C-3:	C[5a]-3:N[5]-3:C-3:	C(C[5a]N[5a]O[5a])(CC[5a]N[5])(Cl)	Cl(CC[5a]C)	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	C(C[5a]N[5a]O[5a])(CC[5a]N[5])(Cl)	Cl(CC[5a]C)	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	122.9120	0.000	1	122.9120	0.000	1	122.9120	0.000	1	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:Cl-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(CC[6a]2)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]Cl)	C(C[6a]C[6a]N[6a])(CC[6a]2)(Cl)	Cl(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]Cl)	120.6400	0.000	1	120.6400	0.000	1	120.6400	0.000	1	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	N-3:C-3:Cl-1:	C-3:	C-3:N-3:N-3:	C(NFeO)(CNN)(Cl)	Cl(CCN)	C(CClN)(NFeO)(NCC)	C(NFeO)(CNN)(Cl)	Cl(CCN)	C(CClN)(NFeO)(NCC)	126.6460	0.000	1	126.6460	0.000	1	126.6460	0.000	1	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:3:	N-3:C-3:Cl-1:	C-3:	P-3:C-3:N-3:	C(NFeO)(CNP)(Cl)	Cl(CCN)	C(PC[6a]2)(CClN)(NFeO)	C(NFeO)(CNP)(Cl)	Cl(CCN)	C(PC[6a]2)(CClN)(NFeO)	122.6610	0.000	1	122.6610	0.000	1	122.6610	0.000	1	118.7501	14.012	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:4:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:C-4:	C(COsH)(CCC)(Cl)	Cl(CCC)	C(CClC)2(CH3)	C(COsH)(CCC)(Cl)	Cl(CCC)	C(CClC)2(CH3)	116.1870	0.000	1	116.1870	0.000	1	119.0120	15.961	2	115.9261	2.550	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:4:	C-3:C-3:Cl-1:	C-3:	C-3:C-3:C-4:	C(COsO)(CCC)(Cl)	Cl(CCC)	C(CClC)2(CH3)	C(COsO)(CCC)(Cl)	Cl(CCC)	C(CClC)2(CH3)	121.8370	0.000	1	121.8370	0.000	1	119.0120	15.961	2	115.9261	2.550	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:4:	C-3:C-3:Cl-1:	C-3:	C-3:N-3:C-4:	C(CCN)2(Cl)	Cl(CCC)	C(CClC)(NCuC)(CH3)	C(CCN)2(Cl)	Cl(CCC)	C(CClC)(NCuC)(CH3)	115.5070	1.155	2	115.5070	1.335	2	114.9907	0.521	8	115.9261	2.550	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:4:	C-3:C-3:Cl-1:	C-3:	C-3:N-3:C-4:	C(CCN)2(Cl)	Cl(CCC)	C(CClC)(NMgC)(CH3)	C(CCN)2(Cl)	Cl(CCC)	C(CClC)(NMgC)(CH3)	114.8187	0.566	6	114.8187	0.320	6	114.9907	0.521	8	115.9261	2.550	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:4:	C-3:C-3:Cl-1:	C-3:	N-3:C-3:C-4:	C(CCN)2(Cl)	Cl(CCC)	C(NC[6a]Cu)(CClC)(CH3)	C(CCN)2(Cl)	Cl(CCC)	C(NC[6a]Cu)(CClC)(CH3)	115.7733	0.352	6	115.7733	0.124	6	116.0572	0.291	10	115.9261	2.550	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:3:4:	C-3:C-3:Cl-1:	C-3:	N-3:C-3:C-4:	C(CCN)2(Cl)	Cl(CCC)	C(NC[6a]Pd)(CClC)(CH3)	C(CCN)2(Cl)	Cl(CCC)	C(NC[6a]Pd)(CClC)(CH3)	116.4830	0.513	4	116.4830	0.263	4	116.0572	0.291	10	115.9261	2.550	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:1:	C-3:N-3:Cl-1:	C-3:	C-3:C-4:H-1:	C(CCH)(NCS)(Cl)	Cl(CCN)	C(CClN)(CH3)(H)	C(CCH)(NCS)(Cl)	Cl(CCN)	C(CClN)(CH3)(H)	119.5380	0.000	1	119.5380	0.000	1	119.5380	0.000	1	121.4590	4.851	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:1:	C[5a]-3:C-3:Cl-1:	C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	Cl(CC[5a]C)	C(CC[5a]Cl)(CH3)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	Cl(CC[5a]C)	C(CC[5a]Cl)(CH3)(H)	119.5740	0.000	1	119.5740	0.000	1	119.5740	0.000	1	121.4590	4.851	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:Si-4:I-1:	C(C[6a]C[6a]2)(CSiI)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(SiC3)(I)	C(C[6a]C[6a]2)(CSiI)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(SiC3)(I)	123.3620	0.256	2	123.3620	0.066	2	123.3620	0.066	2	121.4590	4.851	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:2:	C-3:C-3:Cl-1:	C-3:	C-3:C-4:N-2:	C(CCN)(COO)(Cl)	Cl(CCC)	C(CClC)(CH3)(NN)	C(CCN)(COO)(Cl)	Cl(CCC)	C(CClC)(CH3)(NN)	118.7440	0.000	1	118.7440	0.000	1	118.7440	0.000	1	117.5999	0.914	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:2:	C-3:C-3:Cl-1:	C-3:	C-3:C-4:O-2:	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CH3)(OAl)	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CH3)(OAl)	117.9433	0.449	3	117.9433	0.202	3	117.4364	0.817	7	117.5999	0.914	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:2:	C-3:C-3:Cl-1:	C-3:	C-3:C-4:O-2:	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CH3)(OFe)	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CH3)(OFe)	117.5193	0.537	3	117.5193	0.288	3	117.4364	0.817	7	117.5999	0.914	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:2:	C-3:C-3:Cl-1:	C-3:	C-3:C-4:O-2:	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CH3)(ONi)	C(CCO)2(Cl)	Cl(CCC)	C(CClC)(CH3)(ONi)	115.6670	0.000	1	115.6670	0.000	1	117.4364	0.817	7	117.5999	0.914	8	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:3:	C-3:N-3:Cl-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(NCS)(Cl)	Cl(CCN)	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	C(CC[6a]C)(NCS)(Cl)	Cl(CCN)	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	121.8030	0.000	1	121.8030	0.000	1	121.8030	0.000	1	120.4513	2.146	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CC[5]HH)(CNO)	C(C[6a]C[6a]2)(CCC)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CC[5]HH)(CNO)	120.8600	0.000	1	120.8600	0.000	1	120.8600	0.000	1	120.4513	2.146	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-4:N-3:	C(C[6a]C[6a]2)(CCN)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CClHH)(NHS)	C(C[6a]C[6a]2)(CCN)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CClHH)(NHS)	118.3680	0.000	1	118.3680	0.000	1	118.3680	0.000	1	120.4513	2.146	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:3:	N[5]-3:C-3:Cl-1:	C-3:	C[6a]-3:C-4:C-3:	C(N[5]C[5]2)(CC[6a]C)(Cl)	Cl(CN[5]C)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	C(N[5]C[5]2)(CC[6a]C)(Cl)	Cl(CN[5]C)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	120.7740	0.000	1	120.7740	0.000	1	120.7740	0.000	1	120.4513	2.146	4	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:4:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-4:C-4:	C(C[6a]C[6a]2)(CCC)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CF3)(CH3)	C(C[6a]C[6a]2)(CCC)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CF3)(CH3)	118.3290	0.000	1	118.3290	0.000	1	119.4245	2.400	2	119.4245	2.400	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	3:4:4:	C[6a]-3:C-3:Cl-1:	C-3:	C-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(CCC)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CH3)2	C(C[6a]C[6a]N[6a])(CCC)(Cl)	Cl(CC[6a]C)	C(CC[6a]Cl)(CH3)2	120.5200	0.000	1	120.5200	0.000	1	119.4245	2.400	2	119.4245	2.400	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:1:	C-3:C-3:Cl-1:	C-3:	C-4:C-3:Cl-1:	C(CClC)2(Cl)	Cl(CCC)	C(CN[5]HH)(CClC)(Cl)	C(CClC)2(Cl)	Cl(CCC)	C(CN[5]HH)(CClC)(Cl)	120.7790	0.000	1	120.7790	0.000	1	120.7790	0.000	1	118.9531	5.131	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:1:	C-3:C-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(CCH)(CNO)(Cl)	Cl(CCC)	C(CCHH)(CClC)(H)	C(CCH)(CNO)(Cl)	Cl(CCC)	C(CCHH)(CClC)(H)	121.1030	0.000	1	121.1030	0.000	1	121.1030	0.000	1	118.9531	5.131	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:1:	C-3:N-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(CCH)(NCS)(Cl)	Cl(CCN)	C(CCHO)(CClN)(H)	C(CCH)(NCS)(Cl)	Cl(CCN)	C(CCHO)(CClN)(H)	121.0495	0.548	2	121.0495	0.300	2	121.0495	0.300	2	118.9531	5.131	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[5a]2H)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[5a]2H)(CC[6a]Cl)(H)	119.1090	0.000	1	119.1090	0.000	1	118.6446	2.287	5	118.9531	5.131	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]2H)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]2H)(CC[6a]Cl)(H)	119.9805	0.050	2	119.9805	0.003	2	118.6446	2.287	5	118.9531	5.131	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]CH)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)(Cl)	Cl(CC[6a]C)	C(CC[6a]CH)(CC[6a]Cl)(H)	117.0765	0.664	2	117.0765	0.441	2	118.6446	2.287	5	118.9531	5.131	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	S-4:C-3:H-1:	C(C[6a]C[6a]2)(CHS)(Cl)	Cl(CC[6a]C)	C(SC[6a]OO)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CHS)(Cl)	Cl(CC[6a]C)	C(SC[6a]OO)(CC[6a]Cl)(H)	116.7443	2.752	3	116.7443	7.571	3	116.7443	7.571	3	118.9531	5.131	12	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:2:	C-3:C-3:Cl-1:	C-3:	Si-4:C-3:C-2:	C(CSiC)(CCH)(Cl)	Cl(CCC)	C(SiC[6a]2C)(CClC)(CC)	C(CSiC)(CCH)(Cl)	Cl(CCC)	C(SiC[6a]2C)(CClC)(CC)	120.9770	0.000	1	120.9770	0.000	1	120.9770	0.000	1	120.9770	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:3:	C-3:C-3:Cl-1:	C-3:	S-4:C-3:C-3:	C(CCS)(COO)(Cl)	Cl(CCC)	C(SC[6a]OO)(CClC)(COO)	C(CCS)(COO)(Cl)	Cl(CCC)	C(SC[6a]OO)(CClC)(COO)	122.0060	0.000	1	122.0060	0.000	1	122.0060	0.000	1	123.4845	4.372	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	4:3:3:	N-3:C-3:Cl-1:	C-3:	P-4:C-3:N-3:	C(NFeO)(CNP)(Cl)	Cl(CCN)	C(PC[6a]2S)(CClN)(NFeO)	C(NFeO)(CNP)(Cl)	Cl(CCN)	C(PC[6a]2S)(CClN)(NFeO)	124.9630	0.000	1	124.9630	0.000	1	124.9630	0.000	1	123.4845	4.372	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:3:1:	3:	6:3:1:	C[6a]-3:C-3:Cl-1:	C-3:	S-6:C-3:H-1:	C(C[6a]C[6a]2)(CHS)(Cl)	Cl(CC[6a]C)	C(SC[6a]F4)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CHS)(Cl)	Cl(CC[6a]C)	C(SC[6a]F4)(CC[6a]Cl)(H)	115.0020	0.000	1	115.0020	0.000	1	115.0020	0.000	1	115.0020	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:4:1:	3:	2:3:1:	C-3:C-4:Cl-1:	C-3:	O-2:C-3:Cl-1:	C(CClO)(CH3)(Cl)	Cl(CCC)	C(OC[6])(CClC)(Cl)	C(CClO)(CH3)(Cl)	Cl(CCC)	C(OC[6])(CClC)(Cl)	117.0480	0.000	1	117.0480	0.000	1	117.0480	0.000	1	117.0480	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:4:1:	3:	3:3:1:	C-3:C-4:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CF3)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]H)(CF3)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	126.2210	0.341	2	126.2210	0.116	2	123.5218	6.355	5	123.5218	6.355	5	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:4:1:	3:	3:3:1:	C-3:C-4:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CHHN)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]H)(CHHN)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	121.7223	0.713	3	121.7223	0.509	3	123.5218	6.355	5	123.5218	6.355	5	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:4:1:	3:	3:3:2:	C-3:C-4:Cl-1:	C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CCHH)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(OC)	C(CC[6a]O)(CCHH)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(OC)	118.8320	0.160	2	118.8320	0.026	2	118.8320	0.026	2	118.8320	0.026	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	3:4:1:	3:	4:3:1:	C-3:C-4:Cl-1:	C-3:	C[3]-4:C-3:H-1:	C(CC[3]H)(CF3)(Cl)	Cl(CCC)	C(C[3]C[3]2H)(CClC)(H)	C(CC[3]H)(CF3)(Cl)	Cl(CCC)	C(C[3]C[3]2H)(CClC)(H)	123.8933	0.552	9	123.8933	0.305	9	123.8933	0.305	9	123.8933	0.305	9	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	2:3:1:	C-4:C-3:Cl-1:	C-3:	I-2:C-3:H-1:	C(CCHH)(CHI)(Cl)	Cl(CCC)	C(IC[6a])(CClC)(H)	C(CCHH)(CHI)(Cl)	Cl(CCC)	C(IC[6a])(CClC)(H)	115.3330	0.000	1	115.3330	0.000	1	115.3495	0.001	2	115.3495	0.001	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	2:3:1:	C-4:C-3:Cl-1:	C-3:	I-2:C-3:H-1:	C(CC[5]HH)(CHI)(Cl)	Cl(CCC)	C(IC[6a])(CClC)(H)	C(CC[5]HH)(CHI)(Cl)	Cl(CCC)	C(IC[6a])(CClC)(H)	115.3660	0.000	1	115.3660	0.000	1	115.3495	0.001	2	115.3495	0.001	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	2:4:3:	C-4:C-3:Cl-1:	C-3:	I-2:C-4:C-3:	C(CCHH)(CCI)(Cl)	Cl(CCC)	C(IC[6a])(CCHH)(CClC)	C(CCHH)(CCI)(Cl)	Cl(CCC)	C(IC[6a])(CCHH)(CClC)	114.6630	0.000	1	114.6630	0.000	1	114.6630	0.000	1	114.6630	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:1:1:	C-4:C-3:Cl-1:	C-3:	C-3:Cl-1:Cl-1:	C(CCl2C)(CCl2)(Cl)	Cl(CCC)	C(CClC)(Cl)2	C(CCl2C)(CCl2)(Cl)	Cl(CCC)	C(CClC)(Cl)2	116.4625	0.124	2	116.4625	0.015	2	116.4625	0.015	2	117.8204	5.462	11	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:1:1:	C-4:C-3:Cl-1:	C-3:	C-3:Cl-1:H-1:	C(CC[6a]CN)(CClH)(Cl)	Cl(CCC)	C(CClC)(Cl)(H)	C(CC[6a]CN)(CClH)(Cl)	Cl(CCC)	C(CClC)(Cl)(H)	114.3610	0.000	1	114.3610	0.000	1	114.3610	0.000	1	117.8204	5.462	11	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:1:1:	C-4:C-3:Cl-1:	C-3:	C-3:H-1:H-1:	C(CC[3x5,6]HH)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	C(CC[3x5,6]HH)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	119.1580	0.000	1	119.1580	0.000	1	119.4590	2.129	3	117.8204	5.462	11	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:1:1:	C-4:C-3:Cl-1:	C-3:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	C(CC[6]HH)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	118.1740	0.000	1	118.1740	0.000	1	119.4590	2.129	3	117.8204	5.462	11	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:1:1:	C-4:C-3:Cl-1:	C-3:	C-3:H-1:H-1:	C(CN[5]HN)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	C(CN[5]HN)(CHH)(Cl)	Cl(CCC)	C(CClC)(H)2	121.0450	0.000	1	121.0450	0.000	1	119.4590	2.129	3	117.8204	5.462	11	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:1:1:	C[5]-4:C-3:Cl-1:	C-3:	C-3:H-1:H-1:	C(C[5]C[5]2Fe)(CHH)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(H)2	C(C[5]C[5]2Fe)(CHH)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(H)2	116.9730	0.848	4	116.9730	0.718	4	116.9730	0.718	4	117.8204	5.462	11	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:1:1:	P-4:C-3:Cl-1:	C-3:	C-3:Cl-1:H-1:	C(PC[6a]2O)(CClH)(Cl)	Cl(CCP)	C(CClP)(Cl)(H)	C(PC[6a]2O)(CClH)(Cl)	Cl(CCP)	C(CClP)(Cl)(H)	122.4690	0.000	1	122.4690	0.000	1	122.4690	0.000	1	117.8204	5.462	11	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C-3:C-3:Cl-1:	C(CN[5]HH)(CClC)(Cl)	Cl(CCC)	C(CClC)2(Cl)	C(CN[5]HH)(CClC)(Cl)	Cl(CCC)	C(CClC)2(Cl)	117.8640	0.000	1	117.8640	0.000	1	117.8640	0.000	1	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCCH)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCH)(H)	C(CCCH)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCH)(H)	120.3215	0.435	2	120.3215	0.189	2	120.0115	5.721	8	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(Cl)	Cl(CCC)	C(CClC)(COO)(H)	C(CCHH)(CCH)(Cl)	Cl(CCC)	C(CClC)(COO)(H)	117.5560	0.000	1	117.5560	0.000	1	120.0115	5.721	8	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(Cl)	Cl(CCC)	C(CClC)(COO)(H)	C(CC[5]HH)(CCH)(Cl)	Cl(CCC)	C(CClC)(COO)(H)	117.3880	0.163	2	117.3880	0.026	2	120.0115	5.721	8	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCH)(H)	C(CC[6a]HH)(CCH)(Cl)	Cl(CCC)	C(CClC)(CCH)(H)	120.9290	0.000	1	120.9290	0.000	1	120.0115	5.721	8	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(CHHN)(CCH)(Cl)	Cl(CCC)	C(CC[6a]O)(CClC)(H)	C(CHHN)(CCH)(Cl)	Cl(CCC)	C(CC[6a]O)(CClC)(H)	123.0940	0.000	2	123.0940	0.000	2	120.0115	5.721	8	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]HN)(CC[6a]H)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]HN)(CC[6a]H)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	119.4920	0.000	1	119.4920	0.000	1	120.8434	0.530	7	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C-4:C-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]HO)(CC[6a]H)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	C(CC[6a]HO)(CC[6a]H)(Cl)	Cl(CCC)	C(C[6a]C[6a]2)(CClC)(H)	121.0687	0.459	6	121.0687	0.210	6	120.8434	0.530	7	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(CHO)(H)	C(C[5]C[5]2Fe)(CCH)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(CHO)(H)	118.5340	0.294	2	118.5340	0.087	2	118.5340	0.087	2	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:Cl-1:	C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CC[6a]H)(Cl)	Cl(CC[5]C)	C(C[6a]C[6a]2)(CC[5]Cl)(H)	C(C[5]C[5,6]C[5]H)(CC[6a]H)(Cl)	Cl(CC[5]C)	C(C[6a]C[6a]2)(CC[5]Cl)(H)	121.1020	0.000	1	121.1020	0.000	1	121.1020	0.000	1	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:Cl-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2H)(CCH)(Cl)	Cl(CC[6]C)	C(CC[6]Cl)(CCO)(H)	C(C[6]C[6]2H)(CCH)(Cl)	Cl(CC[6]C)	C(CC[6]Cl)(CCO)(H)	120.8930	0.000	1	120.8930	0.000	1	120.8930	0.000	1	120.1461	3.092	20	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:4:1:	P-4:C-3:Cl-1:	C-3:	C-3:C-4:O-1:	C(PC[6a]3)(CCO)(Cl)	Cl(CCP)	C(CClP)(CF3)(O)	C(PC[6a]3)(CCO)(Cl)	Cl(CCP)	C(CClP)(CF3)(O)	124.2110	0.000	1	124.2110	0.000	1	124.2110	0.000	1	124.2110	0.000	1	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:4:3:	C-4:C-3:Cl-1:	C-3:	C-3:C-4:C-3:	C(CCHH)(CCC)(Cl)	Cl(CCC)	C(CC[6a]C)(CCHH)(CClC)	C(CCHH)(CCC)(Cl)	Cl(CCC)	C(CC[6a]C)(CCHH)(CClC)	119.7130	0.283	2	119.7130	0.080	2	119.7130	0.080	2	119.7130	0.080	2	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:4:4:	C[3]-4:C-3:Cl-1:	C-3:	C-3:C-4:C-4:	C(C[3]C[3]2Cl)(CCC)(Cl)	Cl(CC[3]C)	C(CC[3]Cl)(CClHH)(CH3)	C(C[3]C[3]2Cl)(CCC)(Cl)	Cl(CC[3]C)	C(CC[3]Cl)(CClHH)(CH3)	117.3580	0.000	1	117.3580	0.000	1	117.3580	0.000	1	117.9337	1.284	3	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	3:4:4:	C[5]-4:C-3:Cl-1:	C-3:	C-3:C-4:C-4:	C(C[5]C[5]2H)(CCC)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(CH3)2	C(C[5]C[5]2H)(CCC)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(CH3)2	118.2215	1.439	2	118.2215	2.071	2	118.2215	2.071	2	117.9337	1.284	3	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	4:3:1:	C-4:C-3:Cl-1:	C-3:	C-4:C-3:Cl-1:	C(CC[6a]2H)(CClC)(Cl)	Cl(CCC)	C(CC[6a]2H)(CClC)(Cl)	C(CC[6a]2H)(CClC)(Cl)	Cl(CCC)	C(CC[6a]2H)(CClC)(Cl)	119.7873	1.627	3	119.7873	2.646	3	119.7873	2.646	3	121.0562	3.828	6	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	4:3:1:	C-4:C-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(CCFF)(CCH)(Cl)	Cl(CCC)	C(CCHH)(CClC)(H)	C(CCFF)(CCH)(Cl)	Cl(CCC)	C(CCHH)(CClC)(H)	123.3600	0.000	1	123.3600	0.000	1	122.3250	2.095	3	121.0562	3.828	6	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	4:3:1:	C-4:C-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(CC[6]FF)(CCH)(Cl)	Cl(CCC)	C(CCHH)(CClC)(H)	C(CC[6]FF)(CCH)(Cl)	Cl(CCC)	C(CCHH)(CClC)(H)	122.9440	0.000	1	122.9440	0.000	1	122.3250	2.095	3	121.0562	3.828	6	120.1310	13.243	404	120.1310	13.243	404
930	790	930	0:SP2_SP-NON_SP2	C	Cl	C	4:3:1:	3:	4:3:1:	C-4:C-3:Cl-1:	C-3:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(Cl)	Cl(CCC)	C(CCCH)(CClC)(H)	C(CC[6a]HO)(CCH)(Cl)	Cl(CCC)	C(CCCH)(CClC)(H)	120.6710	0.000	1	120.6710	0.000	1	122.3250	2.095	3	121.0562	3.828	6	120.1310	13.243	404	120.1310	13.243	404
930	790	940	0:SP2_SP-NON_SP-NON	C	Cl	P	2:4:1:	3:	3:3:	P-2:P-4:Cl-1:	C-3:	C[6a]-3:C-3:	C(PC[6a])(PNNS)(Cl)	Cl(CPP)	P(C[6a]C[6a]2)(CClP)	C(PC[6a])(PNNS)(Cl)	Cl(CPP)	P(C[6a]C[6a]2)(CClP)	125.3185	0.586	2	125.3185	0.344	2	125.3185	0.344	2	125.3185	0.344	2	126.1372	2.497	6	126.1372	2.497	6
930	790	940	0:SP2_SP-NON_SP-NON	C	Cl	P	4:2:1:	3:	3:3:	Ge-4:P-2:Cl-1:	C-3:	C[6a]-3:C-3:	C(GeC[6a]CF)(PC[6a])(Cl)	Cl(CGeP)	P(C[6a]C[6a]2)(CClGe)	C(GeC[6a]CF)(PC[6a])(Cl)	Cl(CGeP)	P(C[6a]C[6a]2)(CClGe)	125.7100	0.000	1	125.7100	0.000	1	125.7100	0.000	1	126.5465	3.376	4	126.1372	2.497	6	126.1372	2.497	6
930	790	940	0:SP2_SP-NON_SP-NON	C	Cl	P	4:2:1:	3:	3:3:	P-4:P-2:Cl-1:	C-3:	C[6a]-3:C-3:	C(PC[6a]2S)(PC[6a])(Cl)	Cl(CPP)	P(C[6a]C[6a]2)(CClP)	C(PC[6a]2S)(PC[6a])(Cl)	Cl(CPP)	P(C[6a]C[6a]2)(CClP)	127.7925	1.893	2	127.7925	3.583	2	126.8253	4.598	3	126.5465	3.376	4	126.1372	2.497	6	126.1372	2.497	6
930	790	940	0:SP2_SP-NON_SP-NON	C	Cl	P	4:2:1:	3:	3:3:	P-4:P-2:Cl-1:	C-3:	C[6a]-3:C-3:	C(PC[6a]2W)(PC[6a])(Cl)	Cl(CPP)	P(C[6a]C[6a]2)(CClP)	C(PC[6a]2W)(PC[6a])(Cl)	Cl(CPP)	P(C[6a]C[6a]2)(CClP)	124.8910	0.000	1	124.8910	0.000	1	126.8253	4.598	3	126.5465	3.376	4	126.1372	2.497	6	126.1372	2.497	6
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	2:2:1:	3:	4:3:	N-2:N-2:Cl-1:	C-3:	P-4:C-3:	C(NP)2(Cl)	Cl(CNN)	N(PCl2N)(CClN)	C(NP)2(Cl)	Cl(CNN)	N(PCl2N)(CClN)	116.4535	5.564	2	116.4535	30.961	2	117.0278	15.373	6	117.0278	15.373	6	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	2:2:1:	3:	4:3:	N-2:N-2:Cl-1:	C-3:	P-4:C-3:	C(NP)2(Cl)	Cl(CNN)	N(PCl3)(CClN)	C(NP)2(Cl)	Cl(CNN)	N(PCl3)(CClN)	117.3150	3.869	4	117.3150	14.972	4	117.0278	15.373	6	117.0278	15.373	6	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	2:4:1:	3:	3:3:	N-2:C-4:Cl-1:	C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(Cl)	Cl(CCN)	N(C[6a]C[6a]2)(CClC)	C(NC[6a])(CC3)(Cl)	Cl(CCN)	N(C[6a]C[6a]2)(CClC)	120.9140	0.436	2	120.9140	0.190	2	120.9140	0.190	2	120.9140	0.190	2	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:1:	C-3:N-2:Cl-1:	C-3:	C-3:O-1:	C(CCN)(NO)(Cl)	Cl(CCN)	N(CClC)(O)	C(CCN)(NO)(Cl)	Cl(CCN)	N(CClC)(O)	122.7265	0.507	2	122.7265	0.257	2	122.7265	0.257	2	122.7265	0.257	2	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:2:	C[5]-3:N-2:Cl-1:	C-3:	C-3:O-2:	C(C[5]C[5]N[5])(NO)(Cl)	Cl(CC[5]N)	N(CC[5]Cl)(OH)	C(C[5]C[5]N[5])(NO)(Cl)	Cl(CC[5]N)	N(CC[5]Cl)(OH)	125.6745	0.264	2	125.6745	0.070	2	125.6745	0.070	2	123.5783	3.443	11	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:2:	C[5a]-3:N-2:Cl-1:	C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(NO)(Cl)	Cl(CC[5a]N)	N(CC[5a]Cl)(OH)	C(C[5a]C[5a]N[5a])(NO)(Cl)	Cl(CC[5a]N)	N(CC[5a]Cl)(OH)	125.9130	0.194	2	125.9130	0.038	2	125.9130	0.038	2	123.5783	3.443	11	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:2:	C[5a]-3:N-2:Cl-1:	C-3:	C-3:S-2:	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	Cl(CC[5a]N)	N(CC[5a]Cl)(SS)	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	Cl(CC[5a]N)	N(CC[5a]Cl)(SS)	123.0507	0.378	3	123.0507	0.143	3	123.0507	0.143	3	123.5783	3.443	11	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:2:	C[6a]-3:N-2:Cl-1:	C-3:	C-3:N-2:	C(C[6a]C[6a]2)(NN)(Cl)	Cl(CC[6a]N)	N(CC[6a]Cl)(NC)	C(C[6a]C[6a]2)(NN)(Cl)	Cl(CC[6a]N)	N(CC[6a]Cl)(NC)	121.6595	0.312	2	121.6595	0.097	2	121.6595	0.097	2	123.5783	3.443	11	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:2:	C[6a]-3:N-2:Cl-1:	C-3:	C-3:O-2:	C(C[6a]C[6a]2)(NO)(Cl)	Cl(CC[6a]N)	N(CC[6a]Cl)(OC)	C(C[6a]C[6a]2)(NO)(Cl)	Cl(CC[6a]N)	N(CC[6a]Cl)(OC)	121.6050	0.000	1	121.6050	0.000	1	121.8575	0.128	2	123.5783	3.443	11	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:2:	C[6a]-3:N-2:Cl-1:	C-3:	C-3:O-2:	C(C[6a]C[6a]2)(NO)(Cl)	Cl(CC[6a]N)	N(CC[6a]Cl)(OH)	C(C[6a]C[6a]2)(NO)(Cl)	Cl(CC[6a]N)	N(CC[6a]Cl)(OH)	122.1100	0.000	1	122.1100	0.000	1	121.8575	0.128	2	123.5783	3.443	11	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:3:	C-3:N-2:Cl-1:	C-3:	C[5]-3:C-3:	C(CC[5a]S)(NC[5])(Cl)	Cl(CCN)	N(C[5]C[5]S[5])(CClC)	C(CC[5a]S)(NC[5])(Cl)	Cl(CCN)	N(C[5]C[5]S[5])(CClC)	120.0490	0.593	2	120.0490	0.351	2	120.0490	0.351	2	122.7008	1.622	18	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:3:	C-3:N-2:Cl-1:	C-3:	N-3:C-3:	C(CCN)(NN)(Cl)	Cl(CCN)	N(NC[6a]H)(CClC)	C(CCN)(NN)(Cl)	Cl(CCN)	N(NC[6a]H)(CClC)	121.2125	0.483	2	121.2125	0.233	2	122.9377	0.865	12	122.7008	1.622	18	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:3:	C-3:N-2:Cl-1:	C-3:	N-3:C-3:	C(CCO)(NN)(Cl)	Cl(CCN)	N(NC[6a]H)(CClC)	C(CCO)(NN)(Cl)	Cl(CCN)	N(NC[6a]H)(CClC)	123.2228	0.458	6	123.2228	0.210	6	122.9377	0.865	12	122.7008	1.622	18	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:3:	C-3:N-2:Cl-1:	C-3:	N-3:C-3:	C(COO)(NN)(Cl)	Cl(CCN)	N(NC[6a]H)(CClC)	C(COO)(NN)(Cl)	Cl(CCN)	N(NC[6a]H)(CClC)	123.3725	0.586	4	123.3725	0.344	4	122.9377	0.865	12	122.7008	1.622	18	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:3:	C[6a]-3:N-2:Cl-1:	C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(NC[5a])(Cl)	Cl(CC[6a]N)	N(C[5a]C[5a]O[5a])(CC[6a]Cl)	C(C[6a]C[6a]2)(NC[5a])(Cl)	Cl(CC[6a]N)	N(C[5a]C[5a]O[5a])(CC[6a]Cl)	123.9760	0.000	1	123.9760	0.000	1	123.9760	0.000	1	122.7008	1.622	18	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:3:	C[6a]-3:N-2:Cl-1:	C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(Cl)	Cl(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]Cl)	C(C[6a]C[6a]2)(NC[6a])(Cl)	Cl(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]Cl)	122.9765	0.893	2	122.9765	0.798	2	123.0963	0.442	3	122.7008	1.622	18	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	3:2:1:	3:	3:3:	C[6a]-3:N-2:Cl-1:	C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(Cl)	Cl(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]Cl)	C(C[6a]C[6a]N[6a])(NC[6a])(Cl)	Cl(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]Cl)	123.3360	0.000	1	123.3360	0.000	1	123.0963	0.442	3	122.7008	1.622	18	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	4:2:1:	3:	3:2:	C-4:N-2:Cl-1:	C-3:	C-3:O-2:	C(CCHO)(NO)(Cl)	Cl(CCN)	N(CClC)(OH)	C(CCHO)(NO)(Cl)	Cl(CCN)	N(CClC)(OH)	123.5440	0.000	1	123.5440	0.000	1	123.1470	0.315	2	123.1470	0.315	2	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	4:2:1:	3:	3:2:	C-4:N-2:Cl-1:	C-3:	C-3:O-2:	C(CC[6a]CH)(NO)(Cl)	Cl(CCN)	N(CClC)(OH)	C(CC[6a]CH)(NO)(Cl)	Cl(CCN)	N(CClC)(OH)	122.7500	0.000	1	122.7500	0.000	1	123.1470	0.315	2	123.1470	0.315	2	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	4:2:1:	3:	3:3:	C-4:N-2:Cl-1:	C-3:	C-3:N-3:	C(CF3)(NN)(Cl)	Cl(CCN)	N(CClC)(NCH)	C(CF3)(NN)(Cl)	Cl(CCN)	N(CClC)(NCH)	125.3010	0.000	1	125.3010	0.000	1	125.3010	0.000	1	123.8923	1.495	3	122.1681	7.971	44	122.1681	7.971	44
930	790	941	0:SP2_SP-NON_SP2	C	Cl	N	4:2:1:	3:	3:3:	C[5]-4:N-2:Cl-1:	C-3:	C-3:C-3:	C(C[5]C[5]2C)(NC)(Cl)	Cl(CC[5]N)	N(CC[5]Cl)(CC[6a]O)	C(C[5]C[5]2C)(NC)(Cl)	Cl(CC[5]N)	N(CC[5]Cl)(CC[6a]O)	123.1880	0.120	2	123.1880	0.014	2	123.1880	0.014	2	123.8923	1.495	3	122.1681	7.971	44	122.1681	7.971	44
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	1:1:1:	3:	3:	Cl-1:Cl-1:H-1:	C-3:	C-3:	C(Cl)2(H)	Cl(CClH)	H(CCl2)	C(Cl)2(H)	Cl(CClH)	H(CCl2)	108.7294	9.447	31	108.7294	89.249	31	108.7294	89.249	31	111.0920	27.234	148	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	1:1:1:	3:	3:	Cl-1:H-1:H-1:	C-3:	C-3:	C(Cl)(H)2	Cl(CHH)	H(CClH)	C(Cl)(H)2	Cl(CHH)	H(CClH)	111.7179	3.089	117	111.7179	9.544	117	111.7179	9.544	117	111.0920	27.234	148	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	2:1:1:	3:	3:	C-2:Cl-1:H-1:	C-3:	C-3:	C(CC)(Cl)(H)	Cl(CCH)	H(CClC)	C(CC)(Cl)(H)	Cl(CCH)	H(CClC)	114.6520	0.000	1	114.6520	0.000	1	114.6520	0.000	1	117.3325	14.370	2	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	2:1:1:	3:	3:	O-2:Cl-1:H-1:	C-3:	C-3:	C(OC)(Cl)(H)	Cl(CHO)	H(CClO)	C(OC)(Cl)(H)	Cl(CHO)	H(CClO)	120.0130	0.000	1	120.0130	0.000	1	120.0130	0.000	1	117.3325	14.370	2	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CCC)(Cl)(H)	Cl(CCH)	H(CClC)	C(CCC)(Cl)(H)	Cl(CCH)	H(CClC)	110.6520	1.291	2	110.6520	1.667	2	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CCH)(Cl)(H)	Cl(CCH)	H(CClC)	C(CCH)(Cl)(H)	Cl(CCH)	H(CClC)	102.0220	0.000	1	102.0220	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CC[6]H)(Cl)(H)	Cl(CCH)	H(CClC)	C(CC[6]H)(Cl)(H)	Cl(CCH)	H(CClC)	119.1910	0.000	1	119.1910	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CC[6a]C)(Cl)(H)	Cl(CCH)	H(CClC)	C(CC[6a]C)(Cl)(H)	Cl(CCH)	H(CClC)	117.3100	0.000	1	117.3100	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CC[6a]C[5])(Cl)(H)	Cl(CCH)	H(CClC)	C(CC[6a]C[5])(Cl)(H)	Cl(CCH)	H(CClC)	117.6620	0.000	1	117.6620	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CC[6a]H)(Cl)(H)	Cl(CCH)	H(CClC)	C(CC[6a]H)(Cl)(H)	Cl(CCH)	H(CClC)	118.7400	0.000	1	118.7400	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CCl2)(Cl)(H)	Cl(CCH)	H(CClC)	C(CCl2)(Cl)(H)	Cl(CCH)	H(CClC)	117.7210	0.000	1	117.7210	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CClC)(Cl)(H)	Cl(CCH)	H(CClC)	C(CClC)(Cl)(H)	Cl(CCH)	H(CClC)	116.8950	0.000	1	116.8950	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CClH)(Cl)(H)	Cl(CCH)	H(CClC)	C(CClH)(Cl)(H)	Cl(CCH)	H(CClC)	111.9635	0.257	2	111.9635	0.066	2	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CClN)(Cl)(H)	Cl(CCH)	H(CClC)	C(CClN)(Cl)(H)	Cl(CCH)	H(CClC)	116.3120	0.000	1	116.3120	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CClP)(Cl)(H)	Cl(CCH)	H(CClC)	C(CClP)(Cl)(H)	Cl(CCH)	H(CClC)	117.4670	0.000	1	117.4670	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CCoH)(Cl)(H)	Cl(CCH)	H(CClC)	C(CCoH)(Cl)(H)	Cl(CCH)	H(CClC)	117.6210	0.000	1	117.6210	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CHO)(Cl)(H)	Cl(CCH)	H(CClC)	C(CHO)(Cl)(H)	Cl(CCH)	H(CClC)	119.7870	0.000	1	119.7870	0.000	1	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CN[5a]Cl)(Cl)(H)	Cl(CCH)	H(CClC)	C(CN[5a]Cl)(Cl)(H)	Cl(CCH)	H(CClC)	118.1035	0.158	2	118.1035	0.025	2	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C-3:Cl-1:H-1:	C-3:	C-3:	C(CN[5a]N)(Cl)(H)	Cl(CCH)	H(CClC)	C(CN[5a]N)(Cl)(H)	Cl(CCH)	H(CClC)	118.8870	0.123	2	118.8870	0.015	2	115.7863	19.819	19	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C[3]-3:Cl-1:H-1:	C-3:	C-3:	C(C[3]C[3]2)(Cl)(H)	Cl(CC[3]H)	H(CC[3]Cl)	C(C[3]C[3]2)(Cl)(H)	Cl(CC[3]H)	H(CC[3]Cl)	114.0690	0.000	1	114.0690	0.000	1	114.0690	0.000	1	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C[5,6]-3:Cl-1:H-1:	C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	Cl(CC[5,6]H)	H(CC[5,6]Cl)	C(C[5,6]C[5,5,6]C[5,6])(Cl)(H)	Cl(CC[5,6]H)	H(CC[5,6]Cl)	114.8980	0.000	1	114.8980	0.000	1	116.9870	3.332	3	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C[5,6]-3:Cl-1:H-1:	C-3:	C-3:	C(C[5,6]C[5,6]2)(Cl)(H)	Cl(CC[5,6]H)	H(CC[5,6]Cl)	C(C[5,6]C[5,6]2)(Cl)(H)	Cl(CC[5,6]H)	H(CC[5,6]Cl)	118.0315	0.344	2	118.0315	0.119	2	116.9870	3.332	3	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C[5]-3:Cl-1:H-1:	C-3:	C-3:	C(C[5]C[5,6]C[5])(Cl)(H)	Cl(CC[5]H)	H(CC[5]Cl)	C(C[5]C[5,6]C[5])(Cl)(H)	Cl(CC[5]H)	H(CC[5]Cl)	115.2120	0.000	1	115.2120	0.000	1	116.3307	1.224	3	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C[5]-3:Cl-1:H-1:	C-3:	C-3:	C(C[5]C[5,6a]N[5])(Cl)(H)	Cl(CC[5]H)	H(CC[5]Cl)	C(C[5]C[5,6a]N[5])(Cl)(H)	Cl(CC[5]H)	H(CC[5]Cl)	117.4240	0.000	1	117.4240	0.000	1	116.3307	1.224	3	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C[5]-3:Cl-1:H-1:	C-3:	C-3:	C(C[5]N[5,6a]C[5])(Cl)(H)	Cl(CC[5]H)	H(CC[5]Cl)	C(C[5]N[5,6a]C[5])(Cl)(H)	Cl(CC[5]H)	H(CC[5]Cl)	116.3560	0.000	1	116.3560	0.000	1	116.3307	1.224	3	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	C[6]-3:Cl-1:H-1:	C-3:	C-3:	C(C[6]C[3,6]C[6])(Cl)(H)	Cl(CC[6]H)	H(CC[6]Cl)	C(C[6]C[3,6]C[6])(Cl)(H)	Cl(CC[6]H)	H(CC[6]Cl)	116.0363	4.396	3	116.0363	19.323	3	116.0363	19.323	3	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	3:1:1:	3:	3:	N-3:Cl-1:H-1:	C-3:	C-3:	C(NCC)(Cl)(H)	Cl(CHN)	H(CClN)	C(NCC)(Cl)(H)	Cl(CHN)	H(CClN)	118.5740	0.000	1	118.5740	0.000	1	118.5740	0.000	1	116.0215	14.447	30	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	4:1:1:	3:	3:	C-4:Cl-1:H-1:	C-3:	C-3:	C(CClCH)(Cl)(H)	Cl(CCH)	H(CClC)	C(CClCH)(Cl)(H)	Cl(CCH)	H(CClC)	98.9050	0.000	1	98.9050	0.000	1	103.8813	18.784	3	103.8813	18.784	3	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	4:1:1:	3:	3:	C-4:Cl-1:H-1:	C-3:	C-3:	C(CClHH)(Cl)(H)	Cl(CCH)	H(CClC)	C(CClHH)(Cl)(H)	Cl(CCH)	H(CClC)	106.8290	0.000	1	106.8290	0.000	1	103.8813	18.784	3	103.8813	18.784	3	111.8501	29.297	183	111.8501	29.297	183
930	790	951	0:SP2_SP-NON_SP-NON	C	Cl	H	4:1:1:	3:	3:	C-4:Cl-1:H-1:	C-3:	C-3:	C(CHHO)(Cl)(H)	Cl(CCH)	H(CClC)	C(CHHO)(Cl)(H)	Cl(CCH)	H(CClC)	105.9100	0.000	1	105.9100	0.000	1	103.8813	18.784	3	103.8813	18.784	3	111.8501	29.297	183	111.8501	29.297	183
930	790	956	0:SP2_SP-NON_SP2	C	Cl	N	3:1:1:	3:	3:3:3:	N-3:Cl-1:O-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(NC[6a]2)(Cl)(O)	Cl(CNO)	N(C[6a]C[6a]2)2(CClO)	C(NC[6a]2)(Cl)(O)	Cl(CNO)	N(C[6a]C[6a]2)2(CClO)	113.7190	0.000	1	113.7190	0.000	1	113.7190	0.000	1	113.7190	0.000	1	115.8118	13.966	6	115.8118	13.966	6
930	790	956	0:SP2_SP-NON_SP2	C	Cl	N	3:1:1:	3:	3:4:4:	N-3:Cl-1:H-1:	C-3:	C-3:C-4:C-4:	C(NCC)(Cl)(H)	Cl(CHN)	N(CClH)(CH3)2	C(NCC)(Cl)(H)	Cl(CHN)	N(CClH)(CH3)2	122.8020	0.000	1	122.8020	0.000	1	122.8020	0.000	1	122.8020	0.000	1	115.8118	13.966	6	115.8118	13.966	6
930	790	956	0:SP2_SP-NON_SP2	C	Cl	N	3:1:1:	3:	4:3:3:	N-3:Cl-1:S-1:	C-3:	C[5]-4:C[6a]-3:C-3:	C(NC[6a]C[5])(Cl)(S)	Cl(CNS)	N(C[5]C[5]2Fe)(C[6a]C[6a]2)(CClS)	C(NC[6a]C[5])(Cl)(S)	Cl(CNS)	N(C[5]C[5]2Fe)(C[6a]C[6a]2)(CClS)	112.9960	0.000	1	112.9960	0.000	1	112.9960	0.000	1	112.9960	0.000	1	115.8118	13.966	6	115.8118	13.966	6
930	790	956	0:SP2_SP-NON_SP2	C	Cl	N	3:3:1:	3:	4:3:3:	C-3:N-3:Cl-1:	C-3:	C-4:C-3:C-3:	C(CHH)(NCC)(Cl)	Cl(CCN)	N(CCHH)(CClC)(CCN)	C(CHH)(NCC)(Cl)	Cl(CCN)	N(CCHH)(CClC)(CCN)	113.7410	0.000	1	113.7410	0.000	1	113.7410	0.000	1	113.7410	0.000	1	115.8118	13.966	6	115.8118	13.966	6
930	790	956	0:SP2_SP-NON_SP2	C	Cl	N	3:3:1:	3:	4:3:4:	C-3:N-3:Cl-1:	C-3:	S-4:C-3:C-4:	C(CC[6a]C)(NCS)(Cl)	Cl(CCN)	N(SCOO)(CClC)(CH3)	C(CC[6a]C)(NCS)(Cl)	Cl(CCN)	N(SCOO)(CClC)(CH3)	114.3280	0.000	1	114.3280	0.000	1	114.3280	0.000	1	114.3280	0.000	1	115.8118	13.966	6	115.8118	13.966	6
930	790	956	0:SP2_SP-NON_SP2	C	Cl	N	3:3:1:	3:	4:4:3:	C-3:N-3:Cl-1:	C-3:	C-4:S-4:C-3:	C(CClH)(NCS)(Cl)	Cl(CCN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(CClH)(NCS)(Cl)	Cl(CCN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	117.2850	0.000	1	117.2850	0.000	1	117.2850	0.000	1	117.2850	0.000	1	115.8118	13.966	6	115.8118	13.966	6
930	790	956	0:SP2_SP-NON_SP3	C	Cl	N	3:3:1:	3:	4:4:3:	C-3:N-3:Cl-1:	C-3:	C-4:S-4:C-3:	C(CCH)(NCS)(Cl)	Cl(CCN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(CCH)(NCS)(Cl)	Cl(CCN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	115.7227	0.170	3	115.7227	0.029	3	115.4595	0.296	4	115.4595	0.296	4	115.4595	0.296	4	115.4595	0.296	4
930	790	956	0:SP2_SP-NON_SP3	C	Cl	N	3:3:1:	3:	4:4:3:	C-3:N-3:Cl-1:	C-3:	C-4:S-4:C-3:	C(CC[6a]H)(NCS)(Cl)	Cl(CCN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(CC[6a]H)(NCS)(Cl)	Cl(CCN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	114.6700	0.000	1	114.6700	0.000	1	115.4595	0.296	4	115.4595	0.296	4	115.4595	0.296	4	115.4595	0.296	4
930	790	977	0:SP2_SP-NON_SP-NON	C	Cl	S	3:1:1:	3:	3:	N-3:Cl-1:S-1:	C-3:	C-3:	C(NC[6a]C[5])(Cl)(S)	Cl(CNS)	S(CClN)	C(NC[6a]C[5])(Cl)(S)	Cl(CNS)	S(CClN)	117.7970	0.000	1	117.7970	0.000	1	117.7970	0.000	1	117.7970	0.000	1	117.7970	0.000	1	117.7970	0.000	1
930	790	983	0:SP2_SP-NON_SP1	C	Cl	C	2:1:1:	3:	3:3:	C-2:Cl-1:H-1:	C-3:	C-3:C-3:	C(CC)(Cl)(H)	Cl(CCH)	C(CC[6]H)(CClH)	C(CC)(Cl)(H)	Cl(CCH)	C(CC[6]H)(CClH)	122.6400	0.000	1	122.6400	0.000	1	122.6400	0.000	1	122.6400	0.000	1	116.5377	14.232	6	116.5377	14.232	6
930	790	983	0:SP2_SP-NON_SP1	C	Cl	C	2:2:1:	3:	2:3:	C-2:C-2:Cl-1:	C-3:	Br-2:C-3:	C(CBr)(CC)(Cl)	Cl(CCC)	C(BrC[6])(CClC)	C(CBr)(CC)(Cl)	Cl(CCC)	C(BrC[6])(CClC)	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1	116.5377	14.232	6	116.5377	14.232	6
930	790	983	0:SP2_SP-NON_SP1	C	Cl	C	2:2:1:	3:	4:3:	C-2:C-2:Cl-1:	C-3:	C-4:C-3:	C(CBr)(CC)(Cl)	Cl(CCC)	C(CCCF)(CClC)	C(CBr)(CC)(Cl)	Cl(CCC)	C(CCCF)(CClC)	115.2910	0.000	1	115.2910	0.000	1	115.2910	0.000	1	115.2910	0.000	1	116.5377	14.232	6	116.5377	14.232	6
930	790	983	0:SP2_SP-NON_SP1	C	Cl	C	3:2:1:	3:	3:2:	C-3:C-2:Cl-1:	C-3:	C-3:C-2:	C(CC[6a]2)(CC)(Cl)	Cl(CCC)	C(CClC)(CRu)	C(CC[6a]2)(CC)(Cl)	Cl(CCC)	C(CClC)(CRu)	111.4660	0.000	1	111.4660	0.000	1	111.4660	0.000	1	115.5827	12.835	3	116.5377	14.232	6	116.5377	14.232	6
930	790	983	0:SP2_SP-NON_SP1	C	Cl	C	3:2:1:	3:	3:2:	C[5]-3:C-2:Cl-1:	C-3:	C-3:C-2:	C(C[5]C[5]N[5])(CC)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(CC[6a])	C(C[5]C[5]N[5])(CC)(Cl)	Cl(CC[5]C)	C(CC[5]Cl)(CC[6a])	117.6410	0.499	2	117.6410	0.249	2	117.6410	0.249	2	115.5827	12.835	3	116.5377	14.232	6	116.5377	14.232	6
930	790	992	0:SP2_SP-NON_SP3	C	Cl	P	2:4:1:	3:	3:3:3:1:	P-2:P-4:Cl-1:	C-3:	C-3:N-3:N-3:S-1:	C(PC[6a])(PNNS)(Cl)	Cl(CPP)	P(CClP)(NCC)2(S)	C(PC[6a])(PNNS)(Cl)	Cl(CPP)	P(CClP)(NCC)2(S)	117.2150	0.863	2	117.2150	0.744	2	117.2150	0.744	2	117.2150	0.744	2	116.3376	6.045	8	116.3376	6.045	8
930	790	992	0:SP2_SP-NON_SP3	C	Cl	P	4:2:1:	3:	3:3:3:1:	P-4:P-2:Cl-1:	C-3:	C[6a]-3:C[6a]-3:C-3:S-1:	C(PC[6a]2S)(PC[6a])(Cl)	Cl(CPP)	P(C[6a]C[6a]2)2(CClP)(S)	C(PC[6a]2S)(PC[6a])(Cl)	Cl(CPP)	P(C[6a]C[6a]2)2(CClP)(S)	113.5085	0.825	2	113.5085	0.681	2	113.5085	0.681	2	113.5085	0.681	2	116.3376	6.045	8	116.3376	6.045	8
930	790	992	0:SP2_SP-NON_SP3	C	Cl	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:Cl-1:	C-3:	C[6a]-3:C[6a]-3:C-3:O-1:	C(PC[6a]2O)(CClH)(Cl)	Cl(CCP)	P(C[6a]C[6a]2)2(CClC)(O)	C(PC[6a]2O)(CClH)(Cl)	Cl(CCP)	P(C[6a]C[6a]2)2(CClC)(O)	118.6450	0.000	1	118.6450	0.000	1	118.6450	0.000	1	118.6450	0.000	1	116.3376	6.045	8	116.3376	6.045	8
930	790	992	0:SP2_SP-NON_SP3	C	Cl	P	4:3:1:	3:	3:3:3:3:	P-4:C-3:Cl-1:	C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCO)(Cl)	Cl(CCP)	P(C[6a]C[6a]2)3(CClC)	C(PC[6a]3)(CCO)(Cl)	Cl(CCP)	P(C[6a]C[6a]2)3(CClC)	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	116.3376	6.045	8	116.3376	6.045	8
930	790	992	0:SP2_SP-NON_SP3	C	Cl	P	4:4:1:	3:	3:3:3:3:	P-4:P-4:Cl-1:	C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)2(Cl)	Cl(CPP)	P(C[6a]C[6a]2)3(CClP)	C(PC[6a]3)2(Cl)	Cl(CPP)	P(C[6a]C[6a]2)3(CClP)	115.4030	2.065	2	115.4030	4.263	2	115.4030	4.263	2	115.4030	4.263	2	116.3376	6.045	8	116.3376	6.045	8
930	813	813	0:SP2_SP2_SP2	C	N[5a]	N[5a]	3:3:1:	3:2:3:	3:2:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])2(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O)	C(N[5a]C[5a]N[5a])2(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O){2|C<4>}	113.8710	0.000	1	113.8710	0.000	1	113.8710	0.000	1	113.8710	0.000	1	113.9170	3.623	6	113.9170	3.623	6
930	813	813	0:SP2_SP2_SP2	C	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(N[5a]C[5a,6a]2)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O)	C(N[5a]C[5a,6a]2)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O){2|H<1>,4|C<3>}	114.7080	0.000	1	114.7080	0.000	1	114.7080	0.000	1	114.7080	0.000	1	113.9170	3.623	6	113.9170	3.623	6
930	813	813	0:SP2_SP2_SP2	C	N[5a]	N[5a]	3:3:3:	3:2:3:	3:2:3:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])2(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C)	C(N[5a]C[5a]N[5a])2(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C){2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C){2|H<1>}	111.5080	0.000	1	111.5080	0.000	1	111.5080	0.000	1	111.5080	0.000	1	113.9170	3.623	6	113.9170	3.623	6
930	813	813	0:SP2_SP2_SP2	C	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-3:	C-3:C[5a]-3:N[5a]-2:	C-3:C[5a]-3:N[5a]-2:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	N[5a](CC[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a])	N[5a](CC[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	N[5a](CC[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>}	N[5a](CC[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>}	115.7670	0.832	2	115.7670	0.691	2	115.7670	0.691	2	115.7670	0.691	2	113.9170	3.623	6	113.9170	3.623	6
930	813	813	0:SP2_SP2_SP2	C	N[5a]	N[5a]	3:3:3:	3:3:3:	3:2:3:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C)	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C){1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C){2|H<1>}	111.8810	0.000	1	111.8810	0.000	1	111.8810	0.000	1	111.8810	0.000	1	113.9170	3.623	6	113.9170	3.623	6
930	813	818	0:SP2_SP2_SP2	C	N[5a]	C[5]	3:3:1:	3:3:3:	3:2:3:	N[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5]-3:N[5]-2:C-3:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H)	C[5](C[5]C[5]C)(N[5]C[5])(CN[5a]H)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5])(CN[5a]H){1|C<3>,1|C<4>}	125.6930	0.000	1	125.6930	0.000	1	125.6930	0.000	1	125.6930	0.000	1	121.7257	5.899	7	121.7257	5.899	7
930	813	818	0:SP2_SP2_SP2	C	N[5a]	C[5]	3:3:2:	3:3:3:	2:2:3:	N[5a]-3:C[5]-3:C-2:	C[5a]-3:C[5a]-3:C-3:	S[5]-2:S[5]-2:C-3:	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C)	C[5](S[5]C[5])2(CN[5a]C)	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C){1|H<1>}	C[5](S[5]C[5])2(CN[5a]C){1|C<3>,3|H<1>}	122.0325	0.487	2	122.0325	0.237	2	122.0325	0.237	2	122.0325	0.237	2	121.7257	5.899	7	121.7257	5.899	7
930	813	818	0:SP2_SP2_SP2	C	N[5a]	C[5]	3:3:3:	3:2:3:	2:2:3:	N[5a]-3:C[5]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	S[5]-2:S[5]-2:C-3:	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C)	C[5](S[5]C[5])2(CN[5a]C)	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C){1|H<1>}	C[5](S[5]C[5])2(CN[5a]C){4|H<1>}	117.4770	0.000	1	117.4770	0.000	1	117.4770	0.000	1	117.4770	0.000	1	121.7257	5.899	7	121.7257	5.899	7
930	813	818	0:SP2_SP2_SP2	C	N[5a]	C[5]	3:3:3:	3:2:3:	3:2:3:	N[5a]-3:C[5]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	N[5]-3:S[5]-2:C-3:	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C)	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C){1|H<1>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C){2|C<3>,4|H<1>}	121.3310	0.000	1	121.3310	0.000	1	121.3310	0.000	1	121.3310	0.000	1	121.7257	5.899	7	121.7257	5.899	7
930	813	818	0:SP2_SP2_SP2	C	N[5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5,6a]-3:C-3:C[5]-3:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]N[5a])(C[5]C[5]C)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5]){2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]N[5a])(C[5]C[5]C){2|C<3>,2|H<1>}	121.7570	1.008	2	121.7570	1.017	2	121.7570	1.017	2	121.7570	1.017	2	121.7257	5.899	7	121.7257	5.899	7
930	813	830	0:SP2_SP-NON_SP2	C	N[5a]	F	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:F-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CCF)(F)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF)	F(CN[5a]C)	C(N[5a]C[5a]2)(CCF)(F)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF){3|C<3>}	F(CN[5a]C)	113.9850	0.000	1	113.9850	0.000	1	112.5120	4.339	2	112.5120	4.339	2	111.0617	8.480	3	111.0617	8.480	3
930	813	830	0:SP2_SP-NON_SP2	C	N[5a]	F	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:F-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CHN)(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF)	F(CN[5a]C)	C(N[5a]C[5a]2)(CHN)(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF){1|H<1>}	F(CN[5a]C)	111.0390	0.000	1	111.0390	0.000	1	112.5120	4.339	2	112.5120	4.339	2	111.0617	8.480	3	111.0617	8.480	3
930	813	830	0:SP2_SP-NON_SP2	C	N[5a]	F	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:F-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CFFH)(F)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCF)	F(CN[5a]C)	C(N[5a]C[5a]N[5a])(CFFH)(F)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCF){1|C<3>}	F(CN[5a]C)	108.1610	0.000	1	108.1610	0.000	1	108.1610	0.000	1	108.1610	0.000	1	111.0617	8.480	3	111.0617	8.480	3
930	813	856	0:SP2_SP2_SP2	C	N[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	N[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	N[6](C[6]C[6]HH)2(CN[5a]O)	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){1|C<3>}	N[6](C[6]C[6]HH)2(CN[5a]O){1|O<2>,4|H<1>}	117.4190	0.822	3	116.9010	1.523	4	116.9010	1.523	4	116.5666	1.702	5	116.4975	1.390	6	116.4975	1.390	6
930	813	856	0:SP2_SP2_SP2	C	N[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	N[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	N[6](C[6]C[6]HH)2(CN[5a]O)	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){1|C<4>}	N[6](C[6]C[6]HH)2(CN[5a]O){1|O<2>,4|H<1>}	115.3470	0.000	1	116.9010	1.523	4	116.9010	1.523	4	116.5666	1.702	5	116.4975	1.390	6	116.4975	1.390	6
930	813	856	0:SP2_SP2_SP2	C	N[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	N[5a]-3:N[6]-3:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5a]C[5a,6a]N[5a])(N[6]C[6]2)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CN[6]S)	N[6](C[6]C[6]HH)2(CN[5a]S)	C(N[5a]C[5a,6a]N[5a])(N[6]C[6]2)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CN[6]S){1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)2(CN[5a]S){1|N<3>,4|H<1>}	115.2290	0.000	1	115.2290	0.000	1	115.2290	0.000	1	116.5666	1.702	5	116.4975	1.390	6	116.4975	1.390	6
930	813	856	0:SP2_SP2_SP2	C	N[5a]	N[6]	3:3:1:	3:3:3:	4:4:3:	N[5a]-3:N[6]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5a]O)	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O){1|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5a]O){2|C<3>,2|H<1>}	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	116.4975	1.390	6	116.4975	1.390	6
930	813	856	0:SP2_SP2_SP3	C	N[5a]	N[6]	3:3:2:	3:3:3:	4:4:3:	N[5a]-3:N[6]-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N)	N[6](C[6]C[6]HH)2(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N){2|H<1>,4|C<3>}	N[6](C[6]C[6]HH)2(CN[5a]N){1|O<2>,4|H<1>}	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO)	O(CN[5a]H)	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|H<1>,5|C<3>}	O(CN[5a]H)	124.0450	0.000	1	124.0450	0.000	1	124.6073	0.238	3	124.6073	0.238	3	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO)	O(CN[5a]H)	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO){2|H<1>,4|C<3>}	O(CN[5a]H)	124.8885	0.039	2	124.8885	0.002	2	124.6073	0.238	3	124.6073	0.238	3	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5,5a]N[5a])(OC)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5,5a]N[5a])(OC)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(COO){1|C<4>,2|H<1>,2|N<3>}	O(CN[5a]O)	124.1740	0.560	2	124.1740	0.314	2	124.1740	0.314	2	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CN[5a]O)	121.2810	0.000	1	121.2810	0.000	1	120.9690	0.195	2	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|H<1>,2|C<3>}	O(CN[5a]O)	120.6570	0.000	1	120.6570	0.000	1	120.9690	0.195	2	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<4>}	O(CN[5a]O)	123.9450	0.000	1	123.9450	0.000	1	122.2887	1.258	13	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){3|C<3>}	O(CN[5a]O)	122.1040	0.000	1	122.1040	0.000	1	122.2887	1.258	13	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){1|H<1>}	O(CN[5a]O)	120.8600	0.000	1	120.8600	0.000	1	122.2887	1.258	13	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO){1|C<3>}	O(CN[5a]O)	122.2230	1.161	8	122.2230	1.347	8	122.2887	1.258	13	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO){1|S<2>}	O(CN[5a]O)	123.1210	0.000	1	123.1210	0.000	1	122.2887	1.258	13	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>}	O(CN[5a]O)	121.9390	0.000	1	121.9390	0.000	1	122.2887	1.258	13	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(N[5a]C[5a]S[5a])(OC)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a]S[5a])(OC)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CN[5a]O)	121.8365	2.071	4	121.8365	4.289	4	121.8365	4.289	4	122.2564	1.993	21	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:N-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(NC[6a])(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	O(CN[5a]N)	C(N[5a]C[5a]2)(NC[6a])(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	O(CN[5a]N)	119.4160	0.000	1	119.4160	0.000	1	119.4160	0.000	1	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|O<2>,2|H<1>,3|C<3>}	O(CN[5a]O)	126.6460	0.000	1	126.6460	0.000	1	124.3695	10.365	2	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,4|C<3>}	O(CN[5a]O)	122.0930	0.000	1	122.0930	0.000	1	124.3695	10.365	2	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	O(CN[5a]O)	124.1170	0.000	1	124.1170	0.000	1	122.0675	2.397	4	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	O(CN[5a]O)	122.0020	0.000	1	122.0020	0.000	1	122.0675	2.397	4	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	O(CN[5a]O)	121.7890	0.000	1	121.7890	0.000	1	122.0675	2.397	4	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO){1|H<1>,4|C<3>}	O(CN[5a]O)	120.3620	0.000	1	120.3620	0.000	1	122.0675	2.397	4	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6]C[5a])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6]C[5a])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO){1|H<1>,4|C<4>}	O(CN[5a]O)	122.1580	0.000	1	122.1580	0.000	1	122.1580	0.000	1	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO){1|C<4>,1|H<1>,5|C<3>}	O(CN[5a]O)	122.2760	0.000	2	122.2760	0.000	2	122.2760	0.000	2	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CN[5a]O)	122.5342	0.351	5	122.5342	0.123	5	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(CN[5a]O)	122.2040	0.000	1	122.5996	1.207	14	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CN[5a]O)	121.4200	0.000	1	122.5996	1.207	14	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CN[5a]O)	121.3310	0.548	3	122.5996	1.207	14	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,2|C<3>,4|C<4>}	O(CN[5a]O)	122.9665	1.025	2	122.5996	1.207	14	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|N<3>,2|H<1>,4|C<3>}	O(CN[5a]O)	122.6240	0.000	1	122.5996	1.207	14	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	O(CN[5a]O)	123.3702	0.876	6	122.5996	1.207	14	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5a]O)	122.7120	0.842	3	122.3642	0.956	4	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5a]O)	121.3210	0.000	1	122.3642	0.956	4	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5a]O)	122.2580	0.558	5	122.2580	0.312	5	122.4933	0.771	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(OB)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]2)(OB)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	O(CN[5a]O)	121.3250	0.000	1	121.3250	0.000	1	122.2168	0.451	5	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO){1|H<1>,4|C<3>}	O(CN[5a]O)	122.2590	0.000	1	122.2590	0.000	1	122.2168	0.451	5	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|H<1>,1|O<2>,4|C<3>}	O(CN[5a]O)	121.8440	0.000	1	122.5000	0.384	3	122.2168	0.451	5	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,2|H<1>,3|C<3>}	O(CN[5a]O)	122.5810	0.000	1	122.5000	0.384	3	122.2168	0.451	5	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	O(CN[5a]O)	123.0750	0.000	1	122.5000	0.384	3	122.2168	0.451	5	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)	122.2240	0.006	2	122.2240	0.000	2	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CN[5a]O)	122.7250	0.000	1	123.2041	0.403	15	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)	123.2758	0.542	4	123.2041	0.403	15	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CN[5a]O)	122.8588	0.735	4	123.2041	0.403	15	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	O(CN[5a]O)	123.4663	0.632	6	123.2041	0.403	15	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CN[5a]O)	122.4550	0.000	1	121.7604	0.306	5	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|N<2>,4|C<3>}	O(CN[5a]O)	121.3877	0.268	3	121.7604	0.306	5	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,3|C<3>,3|C<4>}	O(CN[5a]O)	122.1840	0.000	1	121.7604	0.306	5	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO){2|C<4>,2|H<1>,3|C<3>}	O(CN[5a]O)	122.5855	1.149	2	122.5855	1.320	2	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<2>,1|H<1>,4|C<3>}	O(CN[5a]O)	120.9620	0.000	1	122.7209	0.853	7	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]O)	122.9567	0.333	3	122.7209	0.853	7	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|P<4>,4|C<3>}	O(CN[5a]O)	122.8300	0.000	1	122.7209	0.853	7	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	O(CN[5a]O)	123.1920	1.086	2	122.7209	0.853	7	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO){1|H<1>,3|C<3>}	O(CN[5a]O)	126.1030	0.000	1	126.1030	0.000	1	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)	122.3222	1.048	21	122.5920	1.421	28	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CN[5a]O)	124.4630	0.139	2	122.5920	1.421	28	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CN[5a]O)	122.9766	1.331	5	122.5920	1.421	28	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CN[5a]O)	122.0060	0.446	4	122.0060	0.199	4	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)	121.7260	0.000	1	121.7260	0.000	1	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)	122.5825	0.121	2	122.5825	0.015	2	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO){2|C<3>}	O(CN[5a]O)	123.4690	1.110	2	123.4690	1.232	2	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	O(CN[5a]O)	124.9760	0.000	1	124.9760	0.000	1	122.7291	1.208	70	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	O(CN[5a]O)	122.1733	0.535	3	122.1733	0.286	3	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO){2|H<1>}	O(CN[5a]O)	123.8350	0.055	2	123.8350	0.003	2	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	O(CN[5a]O)	122.2680	1.192	5	122.2680	1.422	5	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|I<1>,2|C<3>}	O(CN[5a]O)	121.1480	0.000	1	121.6900	0.139	4	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CN[5a]O)	121.8707	0.111	3	121.6900	0.139	4	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>}	O(CN[5a]O)	121.4680	0.000	1	122.3678	0.897	4	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<4>}	O(CN[5a]O)	123.5910	0.000	1	122.3678	0.897	4	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	O(CN[5a]O)	122.2060	0.576	2	122.3678	0.897	4	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)2(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)2(COO){2|C<4>}	O(CN[5a]O)	121.1675	0.310	2	121.1675	0.096	2	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO){2|Br<1>}	O(CN[5a]O)	124.5320	0.000	1	124.5320	0.000	1	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H)(COO){2|C<3>}	O(CN[5a]O)	121.8850	0.000	1	121.8850	0.000	1	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO){3|C<3>}	O(CN[5a]O)	121.0910	0.000	1	121.0910	0.000	1	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|H<1>}	O(CN[5a]O)	122.6733	0.992	3	122.6733	0.984	3	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CN[5a]O)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	O(CN[5a]O)	122.5225	0.455	2	122.5225	0.207	2	122.3096	1.022	28	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO){1|C<4>,1|O<1>}	O(CN[5a]O)	122.0690	0.000	1	122.0690	0.000	1	121.6483	0.738	3	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	O(CN[5a]O)	122.2160	0.000	1	121.4380	1.211	2	121.6483	0.738	3	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){2|C<4>}	O(CN[5a]O)	120.6600	0.000	1	121.4380	1.211	2	121.6483	0.738	3	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CN[5a]O)	121.5880	0.000	1	121.5880	0.000	1	121.5880	0.000	1	122.5260	1.236	145	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<4>,1|H<1>}	O(CC[5a]N[5a])	117.1090	0.613	3	117.1090	0.375	3	118.1037	1.660	9	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<4>,1|H<1>}	O(CC[5a]N[5a])	119.5265	0.798	2	119.5265	0.637	2	118.1037	1.660	9	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]N[5a])	117.0445	0.032	2	117.0445	0.001	2	118.1037	1.660	9	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<4>,1|H<1>}	O(CC[5a]N[5a])	119.2320	0.287	2	119.2320	0.082	2	118.1037	1.660	9	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){2|C<3>,2|H<1>}	O(CC[6a]N[5a])	119.2460	0.000	1	119.2460	0.000	1	119.2460	0.000	1	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	O(CC[6a]N[5a])	117.2310	0.215	2	117.2310	0.046	2	119.9106	7.095	5	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]N[5a])	121.6970	1.483	3	121.6970	2.200	3	119.9106	7.095	5	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	O(CN[5a]N[5])	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){1|C<4>,1|H<1>}	O(CN[5a]N[5])	121.1440	0.000	1	121.1440	0.000	1	121.1440	0.000	1	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	O(CN[5a]C)	124.1125	0.629	2	124.1125	0.395	2	124.1125	0.395	2	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){2|C<4>}	O(CN[5a]C)	120.2083	0.259	3	120.2083	0.067	3	121.0617	2.483	9	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){1|H<1>,3|C<3>}	O(CN[5a]C)	120.3347	0.398	4	120.3347	0.158	4	121.0617	2.483	9	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	O(CN[5a]C)	123.7955	0.103	2	123.7955	0.011	2	121.0617	2.483	9	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5a]O){1|H<1>,2|C<3>}	O(CC[5a]N[5a])	116.7020	0.317	2	116.7020	0.100	2	116.7020	0.100	2	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O){1|C<2>,1|H<1>}	O(CC[5a]N[5a])	117.6450	0.000	1	116.4770	2.728	2	116.8710	1.830	3	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O){1|C<3>,1|C<4>}	O(CC[5a]N[5a])	115.3090	0.000	1	116.4770	2.728	2	116.8710	1.830	3	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[5a]O){1|S<2>}	O(CC[5a]N[5a])	117.6590	0.000	1	117.6590	0.000	1	116.8710	1.830	3	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O(CC[6a]N[5a])	117.9935	0.310	2	117.9935	0.096	2	117.9935	0.096	2	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CC[6a]O){1|C<4>,1|N<3>}	O(CC[6a]N[5a])	118.7770	0.000	1	118.7770	0.000	1	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|Br<1>,1|C<4>}	O(CC[6a]N[5a])	121.7415	0.211	2	120.6014	1.433	11	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|S<2>}	O(CC[6a]N[5a])	118.7990	0.000	1	120.6014	1.433	11	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]N[5a])	120.5416	1.096	8	120.6014	1.433	11	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]N[5a])	123.0630	2.109	2	123.0630	4.446	2	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	O(CC[6a]N[5a])	119.4990	0.000	1	119.1852	3.252	4	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]N[5a])	118.9450	0.000	1	119.1852	3.252	4	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){2|C<3>}	O(CC[6a]N[5a])	116.9580	0.000	1	119.1852	3.252	4	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){2|H<1>}	O(CC[6a]N[5a])	121.3390	0.000	1	119.1852	3.252	4	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O){1|H<1>}	O(CC[6a]N[5a])	119.7770	0.000	1	119.7770	0.000	1	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]N[5a])	120.8103	1.172	3	120.8103	1.373	3	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]O){1|H<1>}	O(CC[6a]N[5a])	119.7970	0.000	1	119.7970	0.000	1	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[6a]O){1|C<4>}	O(CC[6a]N[5a])	120.0540	0.000	1	120.0540	0.000	1	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|N<2>}	O(CC[6a]N[5a])	120.3180	0.000	1	120.3180	0.000	1	120.4254	2.326	25	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]N)	120.2960	0.000	1	120.2960	0.000	1	119.9013	0.191	3	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|H<1>,2|C<3>}	O(CN[5a]N)	119.7040	0.386	2	119.7040	0.149	2	119.9013	0.191	3	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NCC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a]N[5a])(NCC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNO){1|S<4>}	O(CN[5a]N)	116.5330	0.000	1	116.5330	0.000	1	120.7288	4.309	13	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NCH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a]N[5a])(NCH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO){1|C<4>,1|N<3>}	O(CN[5a]N)	119.4993	0.124	3	119.4993	0.015	3	120.7288	4.309	13	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	O(CN[5a]N)	121.5490	0.000	1	120.0615	4.425	2	120.7288	4.309	13	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|H<1>,1|N<3>}	O(CN[5a]N)	118.5740	0.000	1	120.0615	4.425	2	120.7288	4.309	13	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a]N[5a])(NHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	O(CN[5a]N)	119.3400	0.000	1	119.3400	0.000	1	120.7288	4.309	13	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NHN)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a]N[5a])(NHN)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	O(CN[5a]N)	122.4968	0.841	6	122.4968	0.707	6	120.7288	4.309	13	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])2(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O)	O(CN[5a]2)	C(N[5a]C[5a]N[5a])2(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O){2|C<4>}	O(CN[5a]2)	123.0650	0.000	1	123.0650	0.000	1	123.0650	0.000	1	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	O(CN[5a]N[6])	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){1|C<3>}	O(CN[5a]N[6])	116.9413	0.600	3	117.1382	0.395	4	117.1382	0.395	4	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	O(CN[5a]N[6])	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){1|C<4>}	O(CN[5a]N[6])	117.7290	0.000	1	117.1382	0.395	4	117.1382	0.395	4	119.9012	4.622	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]N[5a])	121.7340	0.000	1	121.7340	0.000	1	121.4947	0.764	3	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]N[5a])	121.3750	1.201	2	121.3750	1.442	2	121.4947	0.764	3	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|H<1>}	O(CC[6a]N[5a])	119.5755	0.046	2	119.5755	0.002	2	119.4633	3.736	6	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	O(CC[6a]N[5a])	118.7075	3.109	2	118.7075	9.667	2	119.4633	3.736	6	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|H<1>}	O(CC[6a]N[5a])	121.9800	0.000	1	121.9800	0.000	1	119.4633	3.736	6	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[6a]N[5a])	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]N[5a])	118.2340	0.000	1	118.2340	0.000	1	119.4633	3.736	6	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	O(CN[5a]C)	119.3940	0.000	1	119.3940	0.000	1	118.8607	0.376	4	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	O(CN[5a]C)	117.9920	0.000	1	117.9920	0.000	1	118.8607	0.376	4	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	O(CN[5a]C)	119.0285	0.183	2	119.0285	0.034	2	118.8607	0.376	4	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	O(CC[5a]N[5a])	120.3930	0.047	3	120.3930	0.002	3	121.0150	1.549	4	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){1|H<1>,2|C<3>}	O(CC[5a]N[5a])	122.8810	0.000	1	122.8810	0.000	1	121.0150	1.549	4	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]2)(C[6a]C[6a]2)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,5a]2)(C[6a]C[6a]2)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6a]O){2|C<3>,2|H<1>,2|S<2>}	O(CC[6a]N[5a])	119.9430	0.000	1	119.9430	0.000	1	119.9430	0.000	1	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]N[5a])	120.0810	0.000	1	120.0810	0.000	1	120.0810	0.000	1	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]N[5a])	120.4035	0.745	15	120.4035	0.556	15	120.4035	0.556	15	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]N[5a])	121.2203	0.789	15	121.2203	0.623	15	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]N[5a])	118.0740	0.000	1	118.0740	0.000	1	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(CC[6a]N[5a])	120.2930	0.000	1	119.8665	0.364	2	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	O(CC[6a]N[5a])	119.4400	0.000	1	119.8665	0.364	2	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]N[5a])	120.9485	0.420	4	120.9509	0.176	9	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]N[5a])	120.8230	0.000	1	120.9509	0.176	9	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[6a]N[5a])	120.9853	0.535	4	120.9509	0.176	9	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[6a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]N[5a])	120.2090	0.000	1	120.2090	0.000	1	120.8885	0.839	28	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO){1|H<1>,5|C<3>}	O(CN[5a]N)	119.8480	0.000	1	119.8480	0.000	1	119.9798	0.692	9	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO){2|C<3>,2|H<1>}	O(CN[5a]N)	119.9410	0.000	1	119.9410	0.000	1	119.9798	0.692	9	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO){2|C<3>,2|H<1>}	O(CN[5a]N)	120.3360	0.000	1	120.3360	0.000	1	119.9798	0.692	9	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	O(CN[5a]N)	120.5100	0.181	2	120.5100	0.033	2	119.9798	0.692	9	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO){1|H<1>,2|C<3>}	O(CN[5a]N)	119.0690	0.219	3	119.0690	0.048	3	119.9798	0.692	9	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO){2|C<3>,2|H<1>}	O(CN[5a]N)	121.4660	0.000	1	121.4660	0.000	1	119.9798	0.692	9	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(NCH)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO)	O(CN[5a]N)	C(N[5a]C[5a]2)(NCH)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO){1|H<1>}	O(CN[5a]N)	119.0480	0.000	1	119.0480	0.000	1	119.3208	0.692	5	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	O(CN[5a]N)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	O(CN[5a]N)	118.1470	0.000	1	118.1470	0.000	1	119.3208	0.692	5	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO)	O(CN[5a]N)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO){2|C<3>}	O(CN[5a]N)	119.1620	0.000	1	119.1620	0.000	1	119.3208	0.692	5	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	O(CN[5a]N)	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	O(CN[5a]N)	120.1160	0.000	1	120.1160	0.000	1	119.3208	0.692	5	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO)	O(CN[5a]N)	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO){1|H<1>,3|C<3>}	O(CN[5a]N)	120.1310	0.000	1	120.1310	0.000	1	119.3208	0.692	5	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O)	O(CN[5a]N[5])	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O){2|C<3>,2|H<1>}	O(CN[5a]N[5])	118.7150	0.000	1	118.7150	0.000	1	118.7150	0.000	1	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O)	O(CN[5a]2)	C(N[5a]C[5a,6a]2)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O){2|H<1>,4|C<3>}	O(CN[5a]2)	122.6460	0.704	2	122.6460	0.496	2	122.6460	0.496	2	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[6]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O)	O(CN[5a]N[6])	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O){1|H<1>}	O(CN[5a]N[6])	118.7060	0.000	1	118.7060	0.000	1	118.7060	0.000	1	120.3857	1.459	80	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	2:2:3:	3:	N[5a]-3:C-4:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(N[5a]N[5a]2)(CH3)(O)	N[5a](N[5a]C[5a])2(CCO)	O(CN[5a]C)	C(N[5a]N[5a]2)(CH3)(O)	N[5a](N[5a]C[5a])2(CCO){2|C<3>}	O(CN[5a]C)	119.3710	0.000	1	119.3710	0.000	1	119.3710	0.000	1	119.3710	0.000	1	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5,5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5,5a]N[5a])(CH3)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5,5a]N[5a])(CH3)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO){1|C<4>,2|H<1>,2|N<3>}	O(CN[5a]C)	118.8420	0.000	1	119.1435	0.182	2	119.1435	0.182	2	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5,5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5,5a]N[5a])(CH3)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5,5a]N[5a])(CH3)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO){2|H<1>,3|C<4>}	O(CN[5a]C)	119.4450	0.000	1	119.1435	0.182	2	119.1435	0.182	2	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	O(CN[5a]C)	119.3240	0.000	1	119.3240	0.000	1	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	O(CN[5a]C)	120.4475	0.515	2	120.4475	0.266	2	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	O(CN[5a]C)	119.2260	0.000	1	119.2260	0.000	1	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	O(CN[5a]C)	117.7700	0.000	1	117.7700	0.000	1	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	O(CN[5a]C)	119.2240	0.000	1	119.2240	0.000	1	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|Br<1>,1|H<1>,2|C<3>}	O(CN[5a]C)	118.5280	0.194	2	118.8387	0.127	7	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]C)	119.2195	0.230	2	118.8387	0.127	7	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|Cl<1>,1|H<1>,2|C<3>}	O(CN[5a]C)	118.6520	0.000	1	118.8387	0.127	7	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	O(CN[5a]C)	118.8620	0.387	2	118.8387	0.127	7	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	O(CN[5a]C)	117.7950	0.799	2	117.7950	0.638	2	118.9267	0.756	15	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCCH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCCH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|C<3>,1|H<1>}	O(CN[5a]C)	119.4220	0.000	1	119.4220	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	O(CN[5a]C)	119.9745	1.079	4	119.9745	1.164	4	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(CCO){1|Fe<10>,1|H<1>,3|C<4>}	O(CN[5a]C)	120.5880	0.239	2	120.5880	0.057	2	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|I<1>,1|N<3>}	O(CN[5a]C)	119.3650	0.000	1	119.8222	0.104	5	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	O(CN[5a]C)	119.9365	0.227	4	119.8222	0.104	5	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<2>,1|S<2>}	O(CN[5a]C)	119.9330	0.000	1	119.9330	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	O(CN[5a]C)	119.3948	1.460	4	119.3948	2.133	4	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	O(CN[5a]C)	120.3600	0.000	1	120.3600	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	O(CN[5a]C)	119.8180	0.000	1	119.8180	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){1|I<1>,3|C<3>}	O(CN[5a]C)	119.4990	0.000	1	119.4990	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|C<3>,1|N<3>}	O(CN[5a]C)	118.4248	0.279	4	118.4248	0.078	4	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	O(CN[5a]C)	119.5800	0.000	1	119.5800	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCO){1|N<3>}	O(CN[5a]C)	119.8600	0.000	1	119.8600	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO){1|C<4>,1|N<2>}	O(CN[5a]C)	120.2593	0.682	3	120.2593	0.465	3	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CHHO)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CHHO)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	O(CN[5a]C)	121.0580	0.000	1	121.0580	0.000	1	119.7257	0.820	30	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C[3]-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(CC[3]O)	O(CN[5a]C[3])	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(CC[3]O){2|C<4>}	O(CN[5a]C[3])	120.1680	0.000	1	120.1680	0.000	1	120.1680	0.000	1	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C[5]-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]O)	O(CN[5a]C[5])	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]O){2|C<3>,2|H<1>}	O(CN[5a]C[5])	120.2590	0.000	1	120.2590	0.000	1	120.2590	0.000	1	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:2:3:	3:	N[5a]-3:C[5]-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5]O)	O(CN[5a]C[5])	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5]O){2|H<1>}	O(CN[5a]C[5])	118.8487	0.051	3	118.8487	0.003	3	118.8487	0.003	3	119.4410	0.851	52	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]2)(CCHH)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO)	O(CN[5a]C)	C(N[5a]C[5a,5a]2)(CCHH)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO){2|C<3>,2|H<1>,2|S<2>}	O(CN[5a]C)	118.6465	0.473	2	118.6465	0.224	2	118.2998	0.465	4	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]2)(CH3)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO)	O(CN[5a]C)	C(N[5a]C[5a,5a]2)(CH3)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO){4|C<3>}	O(CN[5a]C)	117.9530	0.830	2	117.9530	0.689	2	118.2998	0.465	4	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO){2|H<1>,4|C<3>}	O(CN[5a]C)	119.5390	0.000	1	119.5390	0.000	1	119.5390	0.000	1	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){1|C<4>,3|C<3>,3|H<1>}	O(CN[5a]C)	118.5160	0.000	1	119.0945	0.669	2	119.1690	0.351	3	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){2|C<4>,2|H<1>,3|C<3>}	O(CN[5a]C)	119.6730	0.000	1	119.0945	0.669	2	119.1690	0.351	3	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5a]C)	119.3180	0.000	1	119.3180	0.000	1	119.1690	0.351	3	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]2)(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	O(CN[5a]C)	119.8970	0.000	1	119.8970	0.000	1	120.3540	0.418	2	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]2)(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	O(CN[5a]C)	120.8110	0.000	1	120.8110	0.000	1	120.3540	0.418	2	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<1>,2|C<3>}	O(CN[5a]C)	118.9150	0.000	1	118.6397	0.311	3	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<2>,2|C<3>}	O(CN[5a]C)	118.5020	0.713	2	118.6397	0.311	3	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]C)	117.3530	0.081	2	117.3530	0.006	2	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	O(CN[5a]C)	118.9813	0.899	3	118.9813	0.809	3	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|Br<1>,1|H<1>,2|C<3>}	O(CN[5a]C)	117.6600	0.000	1	117.6600	0.000	1	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	O(CN[5a]C)	116.7560	0.000	1	116.7560	0.000	1	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	O(CN[5a]C)	120.8270	0.000	1	120.8270	0.000	1	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	O(CN[5a]C)	119.6790	0.000	1	119.6790	0.000	1	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	O(CN[5a]C)	121.0745	0.255	11	121.0745	0.065	11	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	O(CN[5a]C)	119.1970	0.000	1	119.1970	0.000	1	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]C)	121.0580	0.000	1	120.5660	0.130	9	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	O(CN[5a]C)	120.8447	0.296	3	120.5660	0.130	9	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	O(CN[5a]C)	120.3004	0.098	5	120.5660	0.130	9	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]C)	119.1745	0.210	2	119.1745	0.044	2	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|C<3>,1|N<2>,2|H<1>}	O(CN[5a]C)	118.4570	0.000	1	118.4570	0.000	1	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO){2|C<3>}	O(CN[5a]C)	118.5192	0.374	4	118.5192	0.140	4	119.7371	1.791	40	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CCHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO){2|H<1>}	O(CN[5a]C)	119.7750	0.000	1	119.7750	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CCHH)(O)	N[5a](C[5a]C[5a]H)2(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(O)	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	O(CN[5a]C)	120.5040	0.515	4	120.5040	0.265	4	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CCHN)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CCHN)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	O(CN[5a]C)	119.6290	0.000	1	119.6290	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CC[6a]CC)(O)	N[5a](C[5a]C[5a]H)2(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CC[6a]CC)(O)	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	O(CN[5a]C)	118.9720	0.000	1	118.9720	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CC[6a]HH)(O)	N[5a](C[5a]C[5a]H)2(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CC[6a]HH)(O)	N[5a](C[5a]C[5a]H)2(CCO){2|C<3>}	O(CN[5a]C)	119.7860	0.000	1	119.7860	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO){2|C<3>,2|H<1>}	O(CN[5a]C)	119.6320	0.000	1	119.6320	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|N<3>,4|C<3>}	O(CN[5a]C)	118.8370	0.000	1	118.8370	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])2(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])2(CCO){1|H<1>,5|C<3>}	O(CN[5a]C)	119.1390	0.000	1	119.1390	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	O(CN[5a]C)	119.4240	0.000	1	119.4240	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	O(CN[5a]C)	117.9365	0.011	2	117.9365	0.000	2	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<2>,1|N<3>}	O(CN[5a]C)	119.1800	0.000	1	119.1800	0.000	1	119.4842	0.776	15	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	O(CN[5a]C)	119.2495	0.446	4	119.2495	0.199	4	119.2495	0.199	4	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C[3]-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	O(CN[5a]C[3])	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	O(CN[5a]C[3])	117.8400	0.000	1	117.8400	0.000	1	117.9485	0.166	4	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C[3]-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	O(CN[5a]C[3])	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	O(CN[5a]C[3])	118.5460	0.000	1	118.5460	0.000	1	117.9485	0.166	4	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C[3]-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	O(CN[5a]C[3])	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	O(CN[5a]C[3])	117.7040	0.092	2	117.7040	0.008	2	117.9485	0.166	4	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C[4]-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O)	O(CN[5a]C[4])	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O){1|H<1>,2|C<3>}	O(CN[5a]C[4])	118.1696	1.122	8	118.1696	1.259	8	118.6177	2.908	9	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C[4]-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O)	O(CN[5a]C[4])	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O){2|C<3>,2|H<1>}	O(CN[5a]C[4])	122.2020	0.000	1	122.2020	0.000	1	118.6177	2.908	9	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C[6]-4:O-1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C-3:	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O)	O(CN[5a]C[6])	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O){2|C<3>,2|H<1>,2|S<2>}	O(CN[5a]C[6])	119.2930	0.000	1	119.2930	0.000	1	119.2930	0.000	1	119.3777	1.623	83	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:4:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:B[5a]-4:C-3:	C-3:	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	O(CN[5a]C)	122.1600	0.000	1	122.1600	0.000	1	123.0642	2.169	6	123.0642	2.169	6	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:4:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:B[5a]-4:C-3:	C-3:	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	O(CN[5a]C)	125.9550	0.000	1	125.9550	0.000	1	123.0642	2.169	6	123.0642	2.169	6	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP2	C	N[5a]	O	3:4:1:	3:4:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:B[5a]-4:C-3:	C-3:	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	O(CN[5a]C)	122.5675	0.477	4	122.5675	0.227	4	123.0642	2.169	6	123.0642	2.169	6	120.8226	3.789	471	120.8226	3.789	471
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CN[5a]O)	121.8760	0.000	1	121.8760	0.000	1	121.8760	0.000	1	122.7215	0.995	8	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CN[5a]O)	122.2760	0.000	1	122.2760	0.000	1	122.2760	0.000	1	122.7215	0.995	8	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]O)	123.6780	0.000	1	123.6780	0.000	1	123.6780	0.000	1	122.7215	0.995	8	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]O)	121.7600	1.073	2	121.7600	1.152	2	121.7600	1.152	2	122.7215	0.995	8	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5a]O)	124.0140	0.000	1	124.0140	0.000	1	124.0140	0.000	1	122.7215	0.995	8	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CN[5a]O)	123.2040	0.000	2	123.2040	0.000	2	123.2040	0.000	2	122.7215	0.995	8	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CHH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CHH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	O(CN[5a]C)	119.6140	0.000	1	119.6140	0.000	1	119.6140	0.000	1	120.0960	0.465	2	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	O(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	O(CN[5a]N)	120.5780	0.000	1	120.5780	0.000	1	120.5780	0.000	1	120.0960	0.465	2	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]2)(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){1|H<1>,1|N<3>,4|C<3>}	O(CN[5a]C)	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	120.1555	1.494	4	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	O(CN[5a]C)	121.1475	0.190	2	121.1475	0.036	2	121.1475	0.036	2	120.1555	1.494	4	121.6133	2.680	14	121.6133	2.680	14
930	813	863	0:SP2_SP2_SP3	C	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	O(CN[5a]C)	119.6680	0.000	1	119.6680	0.000	1	119.6680	0.000	1	120.1555	1.494	4	121.6133	2.680	14	121.6133	2.680	14