490	909	952	0:SP3_SP3_SP3	C	S	S	3:4:2:1:	4:2:	3:4:1:1:	C[6a]-3:S-4:S-2:H-1:	C-4:S-2:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	S(CC[6a]HS)(SC)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	S(CC[6a]HS)(SC)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	107.6020	0.000	1	107.6020	0.000	1	107.6020	0.000	1	107.6020	0.000	1	109.4190	6.603	2	109.4190	6.603	2
490	909	952	0:SP3_SP3_SP3	C	S	S	4:3:2:1:	4:4:	3:4:1:1:	S-4:C-3:S-2:H-1:	C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(SC)(H)	S(CCHH)(CCHS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)(CC[6a]O)(SC)(H)	S(CCHH)(CCHS)	S(C[6a]C[6a]2)(CCHS)(O)2	111.2360	0.000	1	111.2360	0.000	1	111.2360	0.000	1	111.2360	0.000	1	109.4190	6.603	2	109.4190	6.603	2
490	909	956	0:SP3_SP2_SP2	C	S	N	3:2:3:1:	3:4:	4:3:1:	C[6a]-3:S-2:N-3:H-1:	C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	S(C[6a]C[6a]2)(CC[6a]HN)	N(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	S(C[6a]C[6a]2)(CC[6a]HN)	N(CC[6a]HS)(CC[6a]O)(H)	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	111.2525	1.324	2	111.2525	1.324	2
490	909	956	0:SP3_SP2_SP2	C	S	N	3:2:4:3:	3:4:	4:3:1:	C[6a]-3:S-2:C-4:N-3:	C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	S(C[6a]C[6a]2)(CC[6a]CN)	N(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	S(C[6a]C[6a]2)(CC[6a]CN)	N(CC[6a]CS)(COO)(H)	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	112.0660	0.000	1	111.2525	1.324	2	111.2525	1.324	2
490	909	956	0:SP3_SP2_SP3	C	S	N	3:2:1:1:	4:3:	4:4:2:	N-3:S-2:H-1:H-1:	C-4:C-3:	C-4:C-4:O-2:	C(NCO)(SC)(H)2	S(CHHN)(CCH)	N(CHHS)2(OH)	C(NCO)(SC)(H)2	S(CHHN)(CCH)	N(CHHS)2(OH)	113.4810	0.000	1	113.4810	0.000	1	113.4810	0.000	1	113.4810	0.000	1	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP2_SP3	C	S	N	3:2:1:1:	4:3:	4:4:4:	N-3:S-2:H-1:H-1:	C-4:C-3:	C-4:C-4:C-4:	C(NCC)(SC)(H)2	S(CHHN)(CCH)	N(CCHH)(CHHS)2	C(NCC)(SC)(H)2	S(CHHN)(CCH)	N(CCHH)(CHHS)2	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP2_SP3	C	S	N	3:2:1:1:	4:4:	3:4:1:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-3:C-4:H-1:	C(NCH)(SC)(H)2	S(CHHN)(CH3)	N(CC[6a]O)(CHHS)(H)	C(NCH)(SC)(H)2	S(CHHN)(CH3)	N(CC[6a]O)(CHHS)(H)	114.6590	0.000	1	114.6590	0.000	1	114.6590	0.000	1	114.6590	0.000	1	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP2_SP3	C	S	N	3:2:1:1:	4:4:	4:3:1:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-3:O-1:	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	N(CHHS)(CHS)(O)	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	N(CHHS)(CHS)(O)	113.0470	0.000	1	113.0470	0.000	1	113.0470	0.000	1	113.0470	0.000	1	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP2_SP3	C	S	N	3:3:2:1:	4:4:	3:4:3:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	S(CC[6a]HN)(CC[3]HH)	N(C[6a]C[6a]2)(CC[6a]HS)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	S(CC[6a]HN)(CC[3]HH)	N(C[6a]C[6a]2)(CC[6a]HS)(CCO)	112.9960	0.630	3	112.9960	0.396	3	112.9960	0.396	3	112.9960	0.396	3	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP2_SP3	C	S	N	3:3:2:1:	4:4:	4:3:1:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(SC)(H)	S(CC[6a]HN)(CCHH)	N(CC[6a]HS)(COO)(H)	C(C[6a]C[6a]2)(NCH)(SC)(H)	S(CC[6a]HN)(CCHH)	N(CC[6a]HS)(COO)(H)	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP2_SP3	C	S	N	3:3:2:1:	4:4:	4:3:4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(SC)(H)	S(CC[6a]HN)(CCCH)	N(CC[6a]HS)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(SC)(H)	S(CC[6a]HN)(CCCH)	N(CC[6a]HS)(CC[6a]O)(CH3)	112.6160	0.000	1	112.6160	0.000	1	112.6160	0.000	1	112.6160	0.000	1	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP2_SP3	C	S	N	4:3:3:2:	4:4:	4:3:1:	C-4:C-3:N-3:S-2:	C-4:C-4:	C-4:C-3:H-1:	C(CCHO)(COO)(NCH)(SC)	S(CC[6a]HH)(CCCN)	N(CCCS)(CCO)(H)	C(CCHO)(COO)(NCH)(SC)	S(CC[6a]HH)(CCCN)	N(CCCS)(CCO)(H)	112.1790	0.000	1	112.1790	0.000	1	112.1790	0.000	1	112.1790	0.000	1	113.0513	2.562	10	113.0513	2.562	10
490	909	956	0:SP3_SP3_SP3	C	S	N	3:2:1:1:	4:4:	4:4:2:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-4:O-2:	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	N(CHHS)2(OH)	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	N(CHHS)2(OH)	118.5800	0.000	1	118.5800	0.000	1	118.5800	0.000	1	118.5800	0.000	1	116.1708	3.865	19	116.1708	3.865	19
490	909	956	0:SP3_SP3_SP3	C	S	N	3:2:1:1:	4:4:	4:4:4:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-4:C-4:	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	N(CCCH)(CHHS)2	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	N(CCCH)(CHHS)2	115.7878	1.729	12	115.7878	2.990	12	116.2439	3.146	17	116.2439	3.146	17	116.1708	3.865	19	116.1708	3.865	19
490	909	956	0:SP3_SP3_SP3	C	S	N	3:2:1:1:	4:4:	4:4:4:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-4:C-4:	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	N(CCHH)(CHHS)2	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	N(CCHH)(CHHS)2	117.3386	1.497	5	117.3386	2.240	5	116.2439	3.146	17	116.2439	3.146	17	116.1708	3.865	19	116.1708	3.865	19
490	909	956	0:SP3_SP3_SP3	C	S	N	3:3:2:1:	4:4:	4:4:4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(SC)(H)	S(CC[6a]HN)(CCCH)	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(SC)(H)	S(CC[6a]HN)(CCCH)	N(CC[6a]HS)(SC[6a]OO)(CH3)	112.5190	0.000	1	112.5190	0.000	1	112.5190	0.000	1	112.5190	0.000	1	116.1708	3.865	19	116.1708	3.865	19
490	909	977	0:SP3_SP-NON_SP3	C	S	S	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:S-1:	C-4:C-4:	C-4:	C(CCCF)(CH3)(SC)(S)	S(CCCS)(CCHH)	S(CCCS)	C(CCCF)(CH3)(SC)(S)	S(CCCS)(CCHH)	S(CCCS)	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1	107.8050	0.000	1
490	909	983	0:SP3_SP1_SP2	C	S	C	2:2:1:1:	3:4:	4:1:	S-2:C-2:H-1:H-1:	C[5a]-3:C-4:	C-4:N-1:	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(N)	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(N)	112.2310	0.000	1	112.2310	0.000	1	112.0033	0.595	3	112.0033	0.595	3	111.2358	9.735	9	111.2358	9.735	9
490	909	983	0:SP3_SP1_SP2	C	S	C	2:2:1:1:	3:4:	4:1:	S-2:C-2:H-1:H-1:	C[5a]-3:C-4:	C-4:N-1:	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(N)	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(N)	111.8895	1.054	2	111.8895	1.112	2	112.0033	0.595	3	112.0033	0.595	3	111.2358	9.735	9	111.2358	9.735	9
490	909	983	0:SP3_SP1_SP2	C	S	C	2:2:1:1:	3:4:	4:2:	S-2:C-2:H-1:H-1:	C[6]-3:C-4:	C-4:C-2:	C(SC[6])(CC)(H)2	S(C[6]C[6,6a]C[6])(CCHH)	C(CHHS)(CH)	C(SC[6])(CC)(H)2	S(C[6]C[6,6a]C[6])(CCHH)	C(CHHS)(CH)	110.5575	3.983	2	110.5575	15.865	2	110.5575	15.865	2	111.6368	13.891	5	111.2358	9.735	9	111.2358	9.735	9
490	909	983	0:SP3_SP1_SP2	C	S	C	2:2:1:1:	3:4:	4:2:	S-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(SC[6a])(CC)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(CHHS)(CH)	C(SC[6a])(CC)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(CHHS)(CH)	107.5830	0.000	1	107.5830	0.000	1	112.3563	17.908	3	111.6368	13.891	5	111.2358	9.735	9	111.2358	9.735	9
490	909	983	0:SP3_SP1_SP2	C	S	C	2:2:1:1:	3:4:	4:2:	S-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(SC[6a])(CC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(CAu)	C(SC[6a])(CC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(CAu)	115.6480	0.000	1	115.6480	0.000	1	112.3563	17.908	3	111.6368	13.891	5	111.2358	9.735	9	111.2358	9.735	9
490	909	983	0:SP3_SP1_SP2	C	S	C	2:2:1:1:	3:4:	4:2:	S-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(SC[6a])(CC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(CH)	C(SC[6a])(CC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(CH)	113.8380	0.000	1	113.8380	0.000	1	112.3563	17.908	3	111.6368	13.891	5	111.2358	9.735	9	111.2358	9.735	9
490	909	983	0:SP3_SP1_SP2	C	S	C	3:2:4:2:	3:4:	4:1:	C[6a]-3:S-2:C-4:C-2:	C[6a]-3:C-4:	C-4:N-1:	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(N)	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(N)	106.9280	0.000	1	106.9280	0.000	1	106.9280	0.000	1	106.9280	0.000	1	111.2358	9.735	9	111.2358	9.735	9
490	909	983	0:SP3_SP1_SP3	C	S	C	2:2:1:1:	4:2:	4:3:	C-2:S-2:H-1:H-1:	C-4:S-2:	C-4:N-3:	C(CN)(SS)(H)2	S(CCHH)(SC)	C(CHHS)(NCH)	C(CN)(SS)(H)2	S(CCHH)(SC)	C(CHHS)(NCH)	115.5920	0.000	1	115.5920	0.000	1	115.5920	0.000	1	115.5920	0.000	1	113.0806	2.976	8	113.0806	2.976	8
490	909	983	0:SP3_SP1_SP3	C	S	C	2:2:1:1:	4:4:	4:2:	C-2:S-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(SC)(H)2	S(CCHH)2	C(CHHS)(CC)	C(CC)(SC)(H)2	S(CCHH)2	C(CHHS)(CC)	113.3547	0.403	3	113.3547	0.162	3	113.2732	0.117	5	113.2732	0.117	5	113.0806	2.976	8	113.0806	2.976	8
490	909	983	0:SP3_SP1_SP3	C	S	C	2:2:1:1:	4:4:	4:2:	C-2:S-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(SC)(H)2	S(CCHH)2	C(CHHS)(CSi)	C(CC)(SC)(H)2	S(CCHH)2	C(CHHS)(CSi)	113.1510	0.308	2	113.1510	0.095	2	113.2732	0.117	5	113.2732	0.117	5	113.0806	2.976	8	113.0806	2.976	8
490	909	983	0:SP3_SP1_SP3	C	S	C	3:2:2:1:	4:4:	4:2:	C[6a]-3:C-2:S-2:H-1:	C-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(SC)(H)	S(CC[6a]CH)(CCHH)	C(CC[6a]HS)(CC[6a])	C(C[6a]C[6a]2)(CC)(SC)(H)	S(CC[6a]CH)(CCHH)	C(CC[6a]HS)(CC[6a])	109.3640	0.000	1	109.3640	0.000	1	109.3640	0.000	1	109.3640	0.000	1	113.0806	2.976	8	113.0806	2.976	8
490	909	983	0:SP3_SP1_SP3	C	S	C	4:2:2:1:	4:4:	2:4:	N-4:C-2:S-2:H-1:	C-4:C-4:	C-2:C-4:	C(NC3)(CC)(SC)(H)	S(CCHN)(CH3)	C(CC[6a])(CHNS)	C(NC3)(CC)(SC)(H)	S(CCHN)(CH3)	C(CC[6a])(CHNS)	113.3230	0.000	1	113.3230	0.000	1	113.3230	0.000	1	113.3230	0.000	1	113.0806	2.976	8	113.0806	2.976	8
490	909	992	0:SP3_SP2_SP3	C	S	P	2:4:4:1:	3:4:	4:2:1:1:	S-2:P-4:P-4:H-1:	C[5]-3:C-4:	C-4:O-2:O-1:O-1:	C(SC[5])(PO3)2(H)	S(C[5]N[5]S[5])(CHPP)	P(CHPS)(OH)(O)2	C(SC[5])(PO3)2(H)	S(C[5]N[5]S[5])(CHPP)	P(CHPS)(OH)(O)2	108.0980	0.000	1	108.0980	0.000	1	108.0980	0.000	1	108.0980	0.000	1	109.7737	16.713	6	109.7737	16.713	6
490	909	992	0:SP3_SP2_SP3	C	S	P	2:4:4:1:	3:4:	4:2:2:1:	S-2:P-4:P-4:H-1:	C[5]-3:C-4:	C-4:O-2:O-2:O-1:	C(SC[5])(PO3)2(H)	S(C[5]N[5]S[5])(CHPP)	P(CHPS)(OH)2(O)	C(SC[5])(PO3)2(H)	S(C[5]N[5]S[5])(CHPP)	P(CHPS)(OH)2(O)	105.7650	0.000	1	105.7650	0.000	1	105.7650	0.000	1	105.7650	0.000	1	109.7737	16.713	6	109.7737	16.713	6
490	909	992	0:SP3_SP2_SP3	C	S	P	4:2:1:1:	3:4:	3:3:4:1:	P-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHP)	P(C[6a]C[6a]2)2(CHHS)(S)	C(PC[6a]2S)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHP)	P(C[6a]C[6a]2)2(CHHS)(S)	107.7130	0.000	1	107.7130	0.000	1	107.7130	0.000	1	107.7130	0.000	1	109.7737	16.713	6	109.7737	16.713	6
490	909	992	0:SP3_SP2_SP3	C	S	P	4:2:1:1:	3:4:	4:2:2:1:	P-4:S-2:F-1:F-1:	C-3:C-4:	C-4:O-2:O-2:O-1:	C(PO3)(SC)(F)2	S(CC[6a]C)(CFFP)	P(CFFS)(OC)2(O)	C(PO3)(SC)(F)2	S(CC[6a]C)(CFFP)	P(CFFS)(OC)2(O)	111.0340	0.000	1	111.0340	0.000	1	111.0340	0.000	1	111.0340	0.000	1	109.7737	16.713	6	109.7737	16.713	6
490	909	992	0:SP3_SP2_SP3	C	S	P	4:2:2:1:	4:3:	4:4:4:4:	P-4:S-2:S-2:H-1:	C-4:C-3:	C-4:C-4:C-4:C-4:	C(PC3)(SRu)(SC)(H)	S(CHPS)(CSS)	P(CRuHH)(CHSS)(CH3)2	C(PC3)(SRu)(SC)(H)	S(CHPS)(CSS)	P(CRuHH)(CHSS)(CH3)2	117.3650	0.000	1	117.3650	0.000	1	117.3650	0.000	1	117.3650	0.000	1	109.7737	16.713	6	109.7737	16.713	6
490	909	992	0:SP3_SP2_SP3	C	S	P	4:2:4:1:	3:4:	3:4:4:1:	P-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:C-4:O-1:	C(PC[6a]CO)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]N[6a])(CCHP)	P(C[6a]C[6a]2)(CCHS)(CH3)(O)	C(PC[6a]CO)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]N[6a])(CCHP)	P(C[6a]C[6a]2)(CCHS)(CH3)(O)	108.6670	0.000	1	108.6670	0.000	1	108.6670	0.000	1	108.6670	0.000	1	109.7737	16.713	6	109.7737	16.713	6
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:1:1:1:	4:4:4:	4:	O[5]-3:H-1:H-1:H-1:	B[5]-4:B[5]-4:C-4:	C-4:	C(O[5]B[5]2)(H)3	O[5](B[5]C[5,6a]C[6a]2)2(CH3)	H(CO[5]HH)	C(O[5]B[5]2)(H)3	O[5](B[5]C[5,6a]C[6a]2)2(CH3){10|C<3>}	H(CO[5]HH)	109.4753	0.035	3	109.4753	0.001	3	109.4753	0.001	3	109.4753	0.001	3	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:1:1:1:	6:4:4:	4:	O[5]-3:H-1:H-1:H-1:	Nb[5]-6:C[5]-4:C-4:	C-4:	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Br3O)(C[5]C[5]HH)(CH3)	H(CO[5]HH)	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Br3O)(C[5]C[5]HH)(CH3){1|O<2>}	H(CO[5]HH)	109.4477	0.050	3	109.4477	0.003	3	109.4659	0.001	70	109.4659	0.001	70	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:1:1:1:	6:4:4:	4:	O[5]-3:H-1:H-1:H-1:	Nb[5]-6:C[5]-4:C-4:	C-4:	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl2NO)(C[5]C[5]HH)(CH3)	H(CO[5]HH)	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl2NO)(C[5]C[5]HH)(CH3){1|C<4>,2|H<1>}	H(CO[5]HH)	109.4690	0.023	8	109.4690	0.001	8	109.4659	0.001	70	109.4659	0.001	70	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:1:1:1:	6:4:4:	4:	O[5]-3:H-1:H-1:H-1:	Nb[5]-6:C[5]-4:C-4:	C-4:	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl3N)(C[5]C[5]HH)(CH3)	H(CO[5]HH)	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl3N)(C[5]C[5]HH)(CH3){1|C<4>,2|H<1>}	H(CO[5]HH)	109.4662	0.030	53	109.4662	0.001	53	109.4659	0.001	70	109.4659	0.001	70	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:1:1:1:	6:4:4:	4:	O[5]-3:H-1:H-1:H-1:	Nb[5]-6:C[5]-4:C-4:	C-4:	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl3O)(C[5]C[5]HH)(CH3)	H(CO[5]HH)	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl3O)(C[5]C[5]HH)(CH3){1|C<4>,2|H<1>}	H(CO[5]HH)	109.4762	0.039	4	109.4683	0.001	6	109.4659	0.001	70	109.4659	0.001	70	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:1:1:1:	6:4:4:	4:	O[5]-3:H-1:H-1:H-1:	Nb[5]-6:C[5]-4:C-4:	C-4:	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl3O)(C[5]C[5]HH)(CH3)	H(CO[5]HH)	C(O[5]Nb[5]C[5])(H)3	O[5](Nb[5]O[5]Cl3O)(C[5]C[5]HH)(CH3){1|O<2>}	H(CO[5]HH)	109.4525	0.040	2	109.4683	0.001	6	109.4659	0.001	70	109.4659	0.001	70	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:1:1:1:	8:4:4:	4:	O[5]-3:H-1:H-1:H-1:	Nb[5,5]-8:C[5]-4:C-4:	C-4:	C(O[5]Nb[5,5]C[5])(H)3	O[5](Nb[5,5]O[5]3F4)(C[5]C[5]HH)(CH3)	H(CO[5]HH)	C(O[5]Nb[5,5]C[5])(H)3	O[5](Nb[5,5]O[5]3F4)(C[5]C[5]HH)(CH3){2|H<1>,5|C<4>}	H(CO[5]HH)	109.4778	0.038	8	109.4778	0.001	8	109.4778	0.001	8	109.4778	0.001	8	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:2:1:1:	4:4:4:	4:	O[5]-3:C-2:H-1:H-1:	B[5]-4:C[5]-4:C-4:	C-4:	C(O[5]B[5]C[5])(CC)(H)2	O[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH)	H(CO[5]CH)	C(O[5]B[5]C[5])(CC)(H)2	O[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH){1|H<1>,5|C<3>}	H(CO[5]CH)	109.6570	0.021	2	109.6570	0.000	2	109.6570	0.000	2	109.6570	0.000	2	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:3:1:1:	4:4:4:	4:	C[6a]-3:O[5]-3:H-1:H-1:	B[5]-4:B[5]-4:C-4:	C-4:	C(C[6a]C[6a]2)(O[5]B[5]2)(H)2	O[5](B[5]C[5,5]C[6a]2)2(CC[6a]HH)	H(CC[6a]O[5]H)	C(C[6a]C[6a]2)(O[5]B[5]2)(H)2	O[5](B[5]C[5,5]C[6a]2)2(CC[6a]HH){1|C<4>,1|P<4>,2|H<1>,8|C<3>}	H(CC[6a]O[5]H)	107.8895	0.026	2	107.8895	0.001	2	107.8895	0.001	2	107.8895	0.001	2	109.4187	0.070	87	109.4187	0.070	87
490	916	951	0:SP3_SP-NON_SP3	C	O[5]	H	3:4:1:1:	4:4:4:	4:	O[5]-3:C-4:H-1:H-1:	B[5]-4:B[5]-4:C-4:	C-4:	C(O[5]B[5]2)(CCHH)(H)2	O[5](B[5]C[5,6a]Cl2)2(CCHH)	H(CO[5]CH)	C(O[5]B[5]2)(CCHH)(H)2	O[5](B[5]C[5,6a]Cl2)2(CCHH){2|C<3>}	H(CO[5]CH)	108.7380	0.020	2	108.7380	0.000	2	108.7380	0.000	2	108.7380	0.000	2	109.4187	0.070	87	109.4187	0.070	87
490	916	983	0:SP3_SP1_SP3	C	O[5]	C	3:2:1:1:	4:4:4:	4:2:	O[5]-3:C-2:H-1:H-1:	B[5]-4:C[5]-4:C-4:	C-4:C-2:	C(O[5]B[5]C[5])(CC)(H)2	O[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH)	C(CO[5]HH)(CH)	C(O[5]B[5]C[5])(CC)(H)2	O[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH){1|H<1>,5|C<3>}	C(CO[5]HH)(CH)	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1
490	917	930	0:SP3_SP2_SP3	C	P[4]	C	4:3:1:1:	3:4:4:4:	4:3:1:	P[4]-4:C-3:H-1:H-1:	C[6a]-3:C[4]-4:C[4]-4:C-4:	C-4:C-3:H-1:	C(P[4]C[6a]C[4]2)(CCH)(H)2	P[4](C[6a]C[6a]2)(C[4]C[4]CC)(C[4]C[4]HH)(CCHH)	C(CP[4]HH)(CHH)(H)	C(P[4]C[6a]C[4]2)(CCH)(H)2	P[4](C[6a]C[6a]2)(C[4]C[4]CC)(C[4]C[4]HH)(CCHH){1|C<4>,2|C<3>,3|H<1>}	C(CP[4]HH)(CHH)(H)	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1
490	917	951	0:SP3_SP-NON_SP3	C	P[4,4]	H	4:1:1:1:	4:3:3:4:	4:	P[4,4]-4:H-1:H-1:H-1:	C[4,4]-4:C[4]-3:C[4]-3:C-4:	C-4:	C(P[4,4]C[4,4]C[4]2)(H)3	P[4,4](C[4,4]P[4]2C)(C[4]P[4]C)2(CH3)	H(CP[4,4]HH)	C(P[4,4]C[4,4]C[4]2)(H)3	P[4,4](C[4,4]P[4]2C)(C[4]P[4]C)2(CH3){1|Pb<5>}	H(CP[4,4]HH)	109.4785	0.080	2	109.4695	0.003	4	109.4695	0.003	4	109.4695	0.003	4	107.7717	3.523	12	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4,4]	H	4:1:1:1:	4:3:3:4:	4:	P[4,4]-4:H-1:H-1:H-1:	C[4,4]-4:C[4]-3:C[4]-3:C-4:	C-4:	C(P[4,4]C[4,4]C[4]2)(H)3	P[4,4](C[4,4]P[4]2C)(C[4]P[4]C)2(CH3)	H(CP[4,4]HH)	C(P[4,4]C[4,4]C[4]2)(H)3	P[4,4](C[4,4]P[4]2C)(C[4]P[4]C)2(CH3){1|Sn<5>}	H(CP[4,4]HH)	109.4605	0.033	2	109.4695	0.003	4	109.4695	0.003	4	109.4695	0.003	4	107.7717	3.523	12	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4,4]	H	4:4:1:1:	3:3:4:1:	4:	P[4,4]-4:C-4:H-1:H-1:	P[3,4,4]-3:P[3,4,4]-3:C-4:Cl-1:	C-4:	C(P[4,4]P[3,4,4]2Cl)(CH3)(H)2	P[4,4](P[3,4,4]P[3,3,4]2)2(CCHH)(Cl)	H(CP[4,4]CH)	C(P[4,4]P[3,4,4]2Cl)(CH3)(H)2	P[4,4](P[3,4,4]P[3,3,4]2)2(CCHH)(Cl)	H(CP[4,4]CH)	109.0725	0.013	2	109.0725	0.000	2	109.0725	0.000	2	109.0725	0.000	2	107.7717	3.523	12	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4,4]	H	4:4:4:1:	3:3:4:1:	4:	P[4,4]-4:C-4:C-4:H-1:	P[3,4,4]-3:P[3,4,4]-3:C-4:Cl-1:	C-4:	C(P[4,4]P[3,4,4]2Cl)(CH3)2(H)	P[4,4](P[3,4,4]P[3,3,4]2)2(CCCH)(Cl)	H(CP[4,4]CC)	C(P[4,4]P[3,4,4]2Cl)(CH3)2(H)	P[4,4](P[3,4,4]P[3,3,4]2)2(CCCH)(Cl)	H(CP[4,4]CC)	107.9265	0.400	2	107.9265	0.160	2	107.9265	0.160	2	107.9265	0.160	2	107.7717	3.523	12	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4,4]	H	4:4:4:1:	4:4:4:4:	4:	P[4,4]-4:C-4:C-4:H-1:	B[3x4]-4:B[3x4]-4:C-4:C-4:	C-4:	C(P[4,4]B[3x4]2C)(CH3)2(H)	P[4,4](B[3x4]Se[4,4]P[4,4]C)2(CCCH)2	H(CP[4,4]CC)	C(P[4,4]B[3x4]2C)(CH3)2(H)	P[4,4](B[3x4]Se[4,4]P[4,4]C)2(CCCH)2{2|C<4>}	H(CP[4,4]CC)	105.3462	0.173	4	105.3462	0.030	4	105.3462	0.030	4	105.3462	0.030	4	107.7717	3.523	12	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	3:3:3:4:	4:	P[4]-4:H-1:H-1:H-1:	C[4,6a]-3:C[4,6a]-3:C[6a]-3:C-4:	C-4:	C(P[4]C[4,6a]2C[6a])(H)3	P[4](C[4,6a]C[4,6a,6a]C[6a])2(C[6a]C[6a]2)(CH3)	H(CP[4]HH)	C(P[4]C[4,6a]2C[6a])(H)3	P[4](C[4,6a]C[4,6a,6a]C[6a])2(C[6a]C[6a]2)(CH3){2|C<4>,2|H<1>,5|C<3>}	H(CP[4]HH)	109.4950	0.010	6	109.4950	0.000	6	109.4950	0.000	6	109.4950	0.000	6	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	3:3:4:3:	4:	P[4]-4:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:N-3:	C-4:	C(P[4]N[4]2N)(H)3	P[4](N[4]P[4]C)2(CH3)(NCH)	H(CP[4]HH)	C(P[4]N[4]2N)(H)3	P[4](N[4]P[4]C)2(CH3)(NCH){1|Cu<4>,1|N<3>}	H(CP[4]HH)	109.4982	0.042	6	109.4928	0.001	11	109.4928	0.001	11	109.4928	0.001	11	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	3:3:4:3:	4:	P[4]-4:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:N-3:	C-4:	C(P[4]N[4]2N)(H)3	P[4](N[4]P[4]C)2(CH3)(NCH)	H(CP[4]HH)	C(P[4]N[4]2N)(H)3	P[4](N[4]P[4]C)2(CH3)(NCH){1|Se<1>,1|N<3>}	H(CP[4]HH)	109.4864	0.032	5	109.4928	0.001	11	109.4928	0.001	11	109.4928	0.001	11	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	3:3:4:4:	4:	P[4]-4:H-1:H-1:H-1:	C[4]-3:P[4]-3:C-4:C-4:	C-4:	C(P[4]C[4]P[4]C)(H)3	P[4](C[4]P[4]N)(P[4]P[4]C)(CC3)(CH3)	H(CP[4]HH)	C(P[4]C[4]P[4]C)(H)3	P[4](C[4]P[4]N)(P[4]P[4]C)(CC3)(CH3){1|C<4>}	H(CP[4]HH)	109.4630	0.010	2	109.4630	0.000	2	109.4630	0.000	2	109.4839	0.001	11	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	3:3:4:4:	4:	P[4]-4:H-1:H-1:H-1:	P[4]-3:P[4]-3:C-4:C-4:	C-4:	C(P[4]P[4]2C)(H)3	P[4](P[4]P[4]C)2(CC3)(CH3)	H(CP[4]HH)	C(P[4]P[4]2C)(H)3	P[4](P[4]P[4]C)2(CC3)(CH3){1|C<4>}	H(CP[4]HH)	109.5053	0.015	3	109.5053	0.000	3	109.5053	0.000	3	109.4839	0.001	11	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	3:3:4:4:	4:	P[4]-4:H-1:H-1:H-1:	P[4]-3:P[4]-3:C[6]-4:C-4:	C-4:	C(P[4]C[6]P[4]2)(H)3	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(CH3)	H(CP[4]HH)	C(P[4]C[6]P[4]2)(H)3	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(CH3){6|H<1>,8|C<4>}	H(CP[4]HH)	109.4802	0.027	6	109.4802	0.001	6	109.4802	0.001	6	109.4839	0.001	11	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	4:3:4:4:	4:	P[4]-4:H-1:H-1:H-1:	P[4]-4:P[4]-3:C-4:C-4:	C-4:	C(P[4]P[4]2C)(H)3	P[4](P[4]P[4]CC)(P[4]P[4]C)(CH3)2	H(CP[4]HH)	C(P[4]P[4]2C)(H)3	P[4](P[4]P[4]CC)(P[4]P[4]C)(CH3)2{1|C<4>}	H(CP[4]HH)	109.4760	0.023	6	109.4760	0.001	6	109.4760	0.001	6	109.4760	0.001	6	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:1:1:1:	4:4:4:4:	4:	P[4]-4:H-1:H-1:H-1:	C[4]-4:C[4]-4:C-4:C-4:	C-4:	C(P[4]C[4]2C)(H)3	P[4](C[4]P[4]CH)2(CC3)(CH3)	H(CP[4]HH)	C(P[4]C[4]2C)(H)3	P[4](C[4]P[4]CH)2(CC3)(CH3){1|C<4>}	H(CP[4]HH)	109.5020	0.036	5	109.5020	0.001	5	109.5020	0.001	5	109.5020	0.001	5	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:3:1:1:	3:4:4:4:	4:	P[4]-4:C-3:H-1:H-1:	C[6a]-3:C[4]-4:C[4]-4:C-4:	C-4:	C(P[4]C[6a]C[4]2)(CCH)(H)2	P[4](C[6a]C[6a]2)(C[4]C[4]CC)(C[4]C[4]HH)(CCHH)	H(CP[4]CH)	C(P[4]C[6a]C[4]2)(CCH)(H)2	P[4](C[6a]C[6a]2)(C[4]C[4]CC)(C[4]C[4]HH)(CCHH){1|C<4>,2|C<3>,3|H<1>}	H(CP[4]CH)	109.7860	0.028	2	109.7860	0.001	2	109.7860	0.001	2	109.7860	0.001	2	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:1:1:	2:2:4:4:	4:	P[4]-4:C-4:H-1:H-1:	S[4]-2:S[4]-2:C-4:C-4:	C-4:	C(P[4]S[4]2C)(CCCH)(H)2	P[4](S[4]In[3x4])2(CCHH)2	H(CP[4]CH)	C(P[4]S[4]2C)(CCCH)(H)2	P[4](S[4]In[3x4])2(CCHH)2{4|S<2>}	H(CP[4]CH)	107.8835	0.252	4	107.8835	0.064	4	107.8835	0.064	4	107.8835	0.064	4	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:1:1:	3:3:4:2:	4:	P[4]-4:C-4:H-1:H-1:	N[4]-3:N[4]-3:C-4:N-2:	C-4:	C(P[4]N[4]2N)(CCHH)(H)2	P[4](N[4]P[4]C)2(CCHH)(NC)	H(CP[4]CH)	C(P[4]N[4]2N)(CCHH)(H)2	P[4](N[4]P[4]C)2(CCHH)(NC){1|N<3>}	H(CP[4]CH)	108.7160	0.028	2	108.7160	0.001	2	108.7160	0.001	2	108.7160	0.001	2	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:1:1:	3:3:4:3:	4:	P[4]-4:C-4:H-1:H-1:	N[4]-3:N[4]-3:C-4:N-3:	C-4:	C(P[4]N[4]2N)(CCHH)(H)2	P[4](N[4]P[4]C)2(CCHH)(NCH)	H(CP[4]CH)	C(P[4]N[4]2N)(CCHH)(H)2	P[4](N[4]P[4]C)2(CCHH)(NCH){1|N<2>}	H(CP[4]CH)	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:1:1:	4:4:4:4:	4:	P[4]-4:C-4:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C-4:	C(P[4]B[4]2C)(CH3)(H)2	P[4](B[4]C[6a]2P[4])2(CCHH)2	H(CP[4]CH)	C(P[4]B[4]2C)(CH3)(H)2	P[4](B[4]C[6a]2P[4])2(CCHH)2{2|C<4>,8|C<3>}	H(CP[4]CH)	108.5787	0.121	6	108.5787	0.015	6	108.5787	0.015	6	108.5504	0.087	14	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:1:1:	4:4:4:4:	4:	P[4]-4:C-4:H-1:H-1:	C[4]-4:C[4]-4:C-4:B-4:	C-4:	C(P[4]C[4]2B)(CCHH)(H)2	P[4](C[4]C[4]CH)2(CCHH)(BH3)	H(CP[4]CH)	C(P[4]C[4]2B)(CCHH)(H)2	P[4](C[4]C[4]CH)2(CCHH)(BH3){2|H<1>}	H(CP[4]CH)	108.6175	0.021	2	108.6175	0.000	2	108.8487	0.071	4	108.5504	0.087	14	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:1:1:	4:4:4:4:	4:	P[4]-4:C-4:H-1:H-1:	C[4]-4:C[4]-4:C-4:B-4:	C-4:	C(P[4]C[4]2B)(CCHH)(H)2	P[4](C[4]C[4]C[6]H)2(CCHH)(BH3)	H(CP[4]CH)	C(P[4]C[4]2B)(CCHH)(H)2	P[4](C[4]C[4]C[6]H)2(CCHH)(BH3){4|C<4>,4|H<1>}	H(CP[4]CH)	109.0800	0.013	2	109.0800	0.000	2	108.8487	0.071	4	108.5504	0.087	14	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:1:1:	4:4:4:4:	4:	P[4]-4:C-4:H-1:H-1:	In[4]-4:In[4]-4:C-4:C-4:	C-4:	C(P[4]In[4]2C)(CH3)(H)2	P[4](In[4]C[6a]2P[4])2(CCHH)2	H(CP[4]CH)	C(P[4]In[4]2C)(CH3)(H)2	P[4](In[4]C[6a]2P[4])2(CCHH)2{2|C<4>,8|C<3>}	H(CP[4]CH)	108.2095	0.060	4	108.2095	0.004	4	108.2095	0.004	4	108.5504	0.087	14	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:4:1:	3:3:3:4:	4:	P[4]-4:Si-4:Si-4:H-1:	C[6a]-3:Ge[4]-3:Ge[4]-3:C-4:	C-4:	C(P[4]C[6a]Ge[4]2)(SiC3)2(H)	P[4](C[6a]C[6a]2)(Ge[4]P[4]P)2(CSi2H)	H(CP[4]Si2)	C(P[4]C[6a]Ge[4]2)(SiC3)2(H)	P[4](C[6a]C[6a]2)(Ge[4]P[4]P)2(CSi2H){1|C<4>,2|H<1>,3|C<3>}	H(CP[4]Si2)	103.4775	0.384	4	103.4775	0.148	4	103.4775	0.148	4	103.4775	0.148	4	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:4:1:	4:3:4:4:	4:	P[4]-4:C-4:C-4:H-1:	C[4,4]-4:N[4]-3:C-4:C-4:	C-4:	C(P[4]C[4,4]N[4]C)(CH3)2(H)	P[4](C[4,4]Ge[4,4]2C[6a])(N[4]Ge[4,4]Si)(CCCH)2	H(CP[4]CC)	C(P[4]C[4,4]N[4]C)(CH3)2(H)	P[4](C[4,4]Ge[4,4]2C[6a])(N[4]Ge[4,4]Si)(CCCH)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>}	H(CP[4]CC)	105.6303	1.029	4	105.6303	1.059	4	105.6303	1.059	4	105.5533	0.850	6	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:4:1:	4:3:4:4:	4:	P[4]-4:C-4:C-4:H-1:	C[4,6,6]-4:N[4]-3:C-4:C-4:	C-4:	C(P[4]C[4,6,6]N[4]C)(CH3)2(H)	P[4](C[4,6,6]Ge[4,6,6]Ge[3x6]C[6a])(N[4]Ge[4,6,6]Si)(CCCH)2	H(CP[4]CC)	C(P[4]C[4,6,6]N[4]C)(CH3)2(H)	P[4](C[4,6,6]Ge[4,6,6]Ge[3x6]C[6a])(N[4]Ge[4,6,6]Si)(CCCH)2{1|C<3>,1|C<4>,1|N<2>,2|N<3>}	H(CP[4]CC)	105.3995	1.001	2	105.3995	1.001	2	105.3995	1.001	2	105.5533	0.850	6	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:4:1:	4:4:4:4:	4:	P[4]-4:C-4:C-4:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C-4:	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]BrC)2(CCCH)2	H(CP[4]CC)	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]BrC)2(CCCH)2{2|C<4>}	H(CP[4]CC)	105.7205	0.213	2	105.7205	0.045	2	105.8721	0.478	14	105.8721	0.478	14	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:4:1:	4:4:4:4:	4:	P[4]-4:C-4:C-4:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C-4:	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2	H(CP[4]CC)	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2{2|C<4>}	H(CP[4]CC)	106.5927	0.668	4	106.5927	0.446	4	105.8721	0.478	14	105.8721	0.478	14	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:4:1:	4:4:4:4:	4:	P[4]-4:C-4:C-4:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C-4:	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]ClC)2(CCCH)2	H(CP[4]CC)	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]ClC)2(CCCH)2{2|C<4>}	H(CP[4]CC)	105.3945	0.617	4	105.3945	0.381	4	105.8721	0.478	14	105.8721	0.478	14	108.0943	3.423	86	108.0548	3.410	98
490	917	951	0:SP3_SP-NON_SP3	C	P[4]	H	4:4:4:1:	4:4:4:4:	4:	P[4]-4:C-4:C-4:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C-4:	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]SnC)(B[4]P[4]CH)(CCCH)2	H(CP[4]CC)	C(P[4]B[4]2C)(CH3)2(H)	P[4](B[4]P[4]SnC)(B[4]P[4]CH)(CCCH)2{2|C<4>}	H(CP[4]CC)	105.7050	0.426	4	105.7050	0.181	4	105.8721	0.478	14	105.8721	0.478	14	108.0943	3.423	86	108.0548	3.410	98
490	919	951	0:SP3_SP-NON_SP3	C	S[3]	H	3:4:4:1:	8:3:4:	4:	S[3]-3:C-4:C-4:H-1:	Nb[3,3]-8:S[3]-3:C-4:	C-4:	C(S[3]Nb[3,3]S[3])(CH3)2(H)	S[3](Nb[3,3]S[3]3Cl4)(S[3]Nb[3,3]C)(CCCH)	H(CS[3]CC)	C(S[3]Nb[3,3]S[3])(CH3)2(H)	S[3](Nb[3,3]S[3]3Cl4)(S[3]Nb[3,3]C)(CCCH){2|C<4>}	H(CS[3]CC)	109.4982	0.360	4	109.4982	0.130	4	109.4982	0.130	4	109.4982	0.130	4	109.4982	0.130	4	109.4982	0.130	4
490	921	921	0:SP3_SP3_SP3	C	Se	Se	2:2:1:1:	3:4:	3:4:	Se-2:Se-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(SeC[6a])2(H)2	Se(C[6a]C[6a]N[6a])(CSeHH)	Se(C[6a]C[6a]N[6a])(CSeHH)	C(SeC[6a])2(H)2	Se(C[6a]C[6a]N[6a])(CSeHH)	Se(C[6a]C[6a]N[6a])(CSeHH)	115.1650	0.000	1	115.1650	0.000	1	115.1650	0.000	1	115.1650	0.000	1	109.1996	27.678	5	109.1996	27.678	5
490	921	921	0:SP3_SP3_SP3	C	Se	Se	2:2:2:1:	3:4:	3:4:	Se-2:Se-2:Se-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(SeC[6a])3(H)	Se(C[6a]C[6a]2)(CSe2H)	Se(C[6a]C[6a]2)(CSe2H)	C(SeC[6a])3(H)	Se(C[6a]C[6a]2)(CSe2H)	Se(C[6a]C[6a]2)(CSe2H)	107.3610	0.000	1	107.3610	0.000	1	107.3610	0.000	1	107.3610	0.000	1	109.1996	27.678	5	109.1996	27.678	5
490	921	921	0:SP3_SP3_SP3	C	Se	Se	2:2:2:4:	3:4:	3:4:	Se-2:Se-2:Se-2:C-4:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(SeC[6a])3(CCHH)	Se(C[6a]C[6a]2)(CSe2C)	Se(C[6a]C[6a]2)(CSe2C)	C(SeC[6a])3(CCHH)	Se(C[6a]C[6a]2)(CSe2C)	Se(C[6a]C[6a]2)(CSe2C)	107.8240	5.748	3	107.8240	33.035	3	107.8240	33.035	3	107.8240	33.035	3	109.1996	27.678	5	109.1996	27.678	5
490	921	924	0:SP3_SP-NON_SP3	C	Se	Br	4:4:2:1:	4:4:	4:	Si-4:Si-4:Se-2:Br-1:	C-4:C-4:	C-4:	C(SiC[6a]2C)2(SeC)(Br)	Se(CBrSi2)2	Br(CSeSi2)	C(SiC[6a]2C)2(SeC)(Br)	Se(CBrSi2)2	Br(CSeSi2)	112.7650	1.814	2	112.7650	3.292	2	112.7650	3.292	2	112.7650	3.292	2	112.7650	3.292	2	112.7650	3.292	2
490	921	930	0:SP3_SP2_SP3	C	Se	C	2:3:1:1:	3:4:	3:4:1:	Se-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-3:C-4:H-1:	C(SeC[6a])(CCH)(H)2	Se(C[6a]C[6a]2)(CCHH)	C(CC[6a]H)(CSeHH)(H)	C(SeC[6a])(CCH)(H)2	Se(C[6a]C[6a]2)(CCHH)	C(CC[6a]H)(CSeHH)(H)	105.3420	0.000	1	105.3420	0.000	1	105.3420	0.000	1	105.3420	0.000	1	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	2:4:4:3:	3:4:	4:2:1:	Se-2:C-4:C-4:C-3:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SeC[6a])(CCHO)(CH3)(COO)	Se(C[6a]C[6a]2)(CC3)	C(CSeCC)(OC)(O)	C(SeC[6a])(CCHO)(CH3)(COO)	Se(C[6a]C[6a]2)(CC3)	C(CSeCC)(OC)(O)	104.3910	0.000	1	104.3910	0.000	1	104.3910	0.000	1	104.3910	0.000	1	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:2:1:1:	4:2:	3:4:1:	C-3:Se-2:H-1:H-1:	C-4:C-2:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SeC)(H)2	Se(CCHH)(CN)	C(C[6a]C[6a]2)(CSeHH)(O)	C(CC[6a]O)(SeC)(H)2	Se(CCHH)(CN)	C(C[6a]C[6a]2)(CSeHH)(O)	105.8980	0.000	1	105.8980	0.000	1	105.8980	0.000	1	105.8980	0.000	1	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:2:1:1:	4:2:	4:4:1:	C-3:Se-2:H-1:H-1:	C-4:C-2:	C[5]-4:C-4:O-1:	C(CC[5]O)(SeC)(H)2	Se(CCHH)(CN)	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	C(CC[5]O)(SeC)(H)2	Se(CCHH)(CN)	C(C[5]C[5,6]C[5]H)(CSeHH)(O)	104.7310	0.000	1	104.7310	0.000	1	104.7310	0.000	1	104.7310	0.000	1	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:2:1:1:	4:4:	3:4:1:	C-3:Se-2:H-1:H-1:	C-4:C-4:	N-3:C-4:O-1:	C(CNO)(SeC)(H)2	Se(CCHH)2	C(NC[6a]2)(CSeHH)(O)	C(CNO)(SeC)(H)2	Se(CCHH)2	C(NC[6a]2)(CSeHH)(O)	109.7640	0.178	2	109.7640	0.032	2	109.7640	0.032	2	109.7640	0.032	2	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:2:1:1:	4:4:	4:2:1:	C-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SeC)(H)2	Se(CCHH)2	C(CSeHH)(OH)(O)	C(COO)(SeC)(H)2	Se(CCHH)2	C(CSeHH)(OH)(O)	111.7305	0.507	2	111.7305	0.257	2	111.7305	0.257	2	111.7305	0.257	2	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:2:1:1:	4:4:	4:4:4:	C-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:C-4:C-4:	C(CCC)(SeC)(H)2	Se(CCHH)(CH3)	C(CSeHH)2(CH3)	C(CCC)(SeC)(H)2	Se(CCHH)(CH3)	C(CSeHH)2(CH3)	111.9270	0.000	1	111.9270	0.000	1	111.9270	0.000	1	111.9270	0.000	1	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:2:3:1:	3:4:	3:4:1:	C-3:Se-2:S-3:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SeC[6a])(SCO)(H)	Se(C[6a]C[6a]2)(CCHS)	C(C[6a]C[6a]2)(CSeHS)(O)	C(CC[6a]O)(SeC[6a])(SCO)(H)	Se(C[6a]C[6a]2)(CCHS)	C(C[6a]C[6a]2)(CSeHS)(O)	111.5060	0.000	1	111.5060	0.000	1	111.5060	0.000	1	111.5060	0.000	1	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:2:4:1:	3:4:	3:4:1:	C-3:Se-2:C-4:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SeC[6a])(CCHS)(H)	Se(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(SeC[6a])(CCHS)(H)	Se(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(CSeCH)(O)	101.6860	0.000	1	101.6860	0.000	1	101.6860	0.000	1	101.6860	0.000	1	107.8258	11.725	13	107.8258	11.725	13
490	921	930	0:SP3_SP2_SP3	C	Se	C	3:4:2:1:	4:4:	3:4:1:	C-3:C-4:Se-2:H-1:	C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(SeC)(H)	Se(CCCH)2	C(C[6a]C[6a]2)(CSeCH)(O)	C(CC[6a]O)(CH3)(SeC)(H)	Se(CCCH)2	C(C[6a]C[6a]2)(CSeCH)(O)	106.6330	0.481	2	106.6330	0.231	2	106.6330	0.231	2	106.6330	0.231	2	107.8258	11.725	13	107.8258	11.725	13
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:F-1:F-1:H-1:	C-3:C-4:	C-4:	C(SeC)(F)2(H)	Se(CC[5]O)(CFFH)	H(CSeFF)	C(SeC)(F)2(H)	Se(CC[5]O)(CFFH)	H(CSeFF)	111.0380	0.000	1	111.0380	0.000	1	111.0380	0.000	1	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SeC)(H)3	Se(CC[5]H)(CH3)	H(CSeHH)	C(SeC)(H)3	Se(CC[5]H)(CH3)	H(CSeHH)	109.4560	0.045	3	109.4560	0.002	3	109.4560	0.002	3	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SeC[5])(H)3	Se(C[5]C[5,6a]C[5])(CH3)	H(CSeHH)	C(SeC[5])(H)3	Se(C[5]C[5,6a]C[5])(CH3)	H(CSeHH)	109.4626	0.025	5	109.4626	0.001	5	109.4635	0.001	10	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SeC[5])(H)3	Se(C[5]N[5]2)(CH3)	H(CSeHH)	C(SeC[5])(H)3	Se(C[5]N[5]2)(CH3)	H(CSeHH)	109.4644	0.024	5	109.4644	0.001	5	109.4635	0.001	10	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SeC[5a])(H)3	Se(C[5a]C[5a,6a]C[5a])(CH3)	H(CSeHH)	C(SeC[5a])(H)3	Se(C[5a]C[5a,6a]C[5a])(CH3)	H(CSeHH)	109.4728	0.020	5	109.4728	0.000	5	109.4728	0.000	5	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(H)3	Se(C[6a]C[6a,6a]C[6a])(CH3)	H(CSeHH)	C(SeC[6a])(H)3	Se(C[6a]C[6a,6a]C[6a])(CH3)	H(CSeHH)	109.4780	0.020	4	109.4780	0.000	4	109.4695	0.001	40	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(H)3	Se(C[6a]C[6a]2)(CH3)	H(CSeHH)	C(SeC[6a])(H)3	Se(C[6a]C[6a]2)(CH3)	H(CSeHH)	109.4685	0.034	13	109.4685	0.001	13	109.4695	0.001	40	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(H)3	Se(C[6a]C[6a]N[6a])(CH3)	H(CSeHH)	C(SeC[6a])(H)3	Se(C[6a]C[6a]N[6a])(CH3)	H(CSeHH)	109.4687	0.035	23	109.4687	0.001	23	109.4695	0.001	40	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	3:4:	4:	Se-2:H-1:H-1:H-1:	Se-3:C-4:	C-4:	C(SeSe)(H)3	Se(SeCC)(CH3)	H(CSeHH)	C(SeSe)(H)3	Se(SeCC)(CH3)	H(CSeHH)	109.4477	0.035	3	109.4477	0.001	3	109.4477	0.001	3	109.4924	0.041	62	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	4:2:	4:	Se-2:H-1:H-1:H-1:	C-4:C-2:	C-4:	C(SeC)(H)3	Se(CH3)(CMo)	H(CSeHH)	C(SeC)(H)3	Se(CH3)(CMo)	H(CSeHH)	109.4767	0.023	3	109.4767	0.001	3	109.4767	0.001	3	109.4767	0.001	3	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	4:3:	4:	Se-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SeC)(H)3	Se(CH3)(CCC)	H(CSeHH)	C(SeC)(H)3	Se(CH3)(CCC)	H(CSeHH)	110.8976	2.169	10	110.8976	4.706	10	110.8976	4.706	10	110.8976	4.706	10	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	4:4:	4:	Se-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SeC)(H)3	Se(CCHH)(CH3)	H(CSeHH)	C(SeC)(H)3	Se(CCHH)(CH3)	H(CSeHH)	109.1984	1.268	9	109.1984	1.609	9	109.5748	1.140	19	109.5531	0.894	24	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	4:4:	4:	Se-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SeC)(H)3	Se(CC[6a]HH)(CH3)	H(CSeHH)	C(SeC)(H)3	Se(CC[6a]HH)(CH3)	H(CSeHH)	109.4673	0.040	7	109.4673	0.002	7	109.5748	1.140	19	109.5531	0.894	24	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	4:4:	4:	Se-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SeC)(H)3	Se(CC[6a]HP)(CH3)	H(CSeHH)	C(SeC)(H)3	Se(CC[6a]HP)(CH3)	H(CSeHH)	110.9550	0.536	3	110.9550	0.288	3	109.5748	1.140	19	109.5531	0.894	24	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	4:4:	4:	Se-2:H-1:H-1:H-1:	Ge[4]-4:C-4:	C-4:	C(SeGe[4])(H)3	Se(Ge[4]N[4]2Se)(CH3)	H(CSeHH)	C(SeGe[4])(H)3	Se(Ge[4]N[4]2Se)(CH3)	H(CSeHH)	109.4680	0.014	3	109.4680	0.000	3	109.4680	0.000	3	109.5531	0.894	24	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:1:1:1:	4:4:	4:	Se-2:H-1:H-1:H-1:	P[6]-4:C-4:	C-4:	C(SeP[6])(H)3	Se(P[6]O[6]2O)(CH3)	H(CSeHH)	C(SeP[6])(H)3	Se(P[6]O[6]2O)(CH3)	H(CSeHH)	109.4745	0.032	2	109.4745	0.001	2	109.4745	0.001	2	109.5531	0.894	24	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:2:1:1:	3:4:	4:	Se-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(CC)(H)2	Se(C[6a]C[6a,6a]C[6a])(CCHH)	H(CSeCH)	C(SeC[6a])(CC)(H)2	Se(C[6a]C[6a,6a]C[6a])(CCHH)	H(CSeCH)	110.2000	0.017	2	110.2000	0.000	2	110.2000	0.000	2	109.0610	0.779	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:2:1:1:	3:4:	4:	Se-2:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])2(H)2	Se(C[6a]C[6a]N[6a])(CSeHH)	H(CSe2H)	C(SeC[6a])2(H)2	Se(C[6a]C[6a]N[6a])(CSeHH)	H(CSe2H)	108.4915	0.025	4	108.4915	0.001	4	108.4915	0.001	4	109.0610	0.779	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:2:1:1:	4:4:	4:	Se-2:C-2:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SeC[5])(CC)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	C(SeC[5])(CC)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	109.0770	0.044	2	109.0770	0.002	2	109.0770	0.002	2	109.0770	0.002	2	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:2:2:1:	3:4:	4:	Se-2:Se-2:Se-2:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])3(H)	Se(C[6a]C[6a]2)(CSe2H)	H(CSe3)	C(SeC[6a])3(H)	Se(C[6a]C[6a]2)(CSe2H)	H(CSe3)	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:3:1:1:	3:4:	4:	Se-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(CCH)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	C(SeC[6a])(CCH)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	110.6375	0.012	2	110.6375	0.000	2	110.6375	0.000	2	110.6375	0.000	2	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	3:4:	4:	Se-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SeC[5])(CCHH)(H)2	Se(C[5]C[5]S[5])(CCHH)	H(CSeCH)	C(SeC[5])(CCHH)(H)2	Se(C[5]C[5]S[5])(CCHH)	H(CSeCH)	108.1093	0.058	4	108.1093	0.003	4	108.1093	0.003	4	108.9115	0.300	18	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	3:4:	4:	Se-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(CCHH)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	C(SeC[6a])(CCHH)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	109.2885	0.436	8	109.2885	0.190	8	109.1407	0.137	14	108.9115	0.300	18	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	3:4:	4:	Se-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(CHHN)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	C(SeC[6a])(CHHN)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	108.9742	0.086	4	108.9742	0.007	4	109.1407	0.137	14	108.9115	0.300	18	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	3:4:	4:	Se-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SeC[6a])(CHHP)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	C(SeC[6a])(CHHP)(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	108.8825	0.059	2	108.8825	0.003	2	109.1407	0.137	14	108.9115	0.300	18	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	4:4:	4:	Se-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SeC[5])(CCCH)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	C(SeC[5])(CCCH)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	108.6780	0.139	7	108.6780	0.019	7	109.0397	0.416	43	109.1248	0.385	56	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	4:4:	4:	Se-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SeC[5])(CCHH)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	C(SeC[5])(CCHH)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	109.5249	0.569	10	109.5249	0.324	10	109.0397	0.416	43	109.1248	0.385	56	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	4:4:	4:	Se-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SeC[5])(CHHN)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	C(SeC[5])(CHHN)(H)2	Se(C[5]C[5]2Fe)(CCHH)	H(CSeCH)	108.9505	0.662	26	108.9505	0.438	26	109.0397	0.416	43	109.1248	0.385	56	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	4:4:	4:	Se-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SeC[6])(CCHH)(H)2	Se(C[6]C[6]O[6]H)(CCHH)	H(CSeCH)	C(SeC[6])(CCHH)(H)2	Se(C[6]C[6]O[6]H)(CCHH)	H(CSeCH)	108.4680	0.028	2	108.4680	0.001	2	108.4680	0.001	2	109.1248	0.385	56	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	4:4:	4:	Se-2:C-4:H-1:H-1:	Ge[4]-4:C-4:	C-4:	C(SeGe[4])(CH3)(H)2	Se(Ge[4]Ge[4]N[4]2)(CCHH)	H(CSeCH)	C(SeGe[4])(CH3)(H)2	Se(Ge[4]Ge[4]N[4]2)(CCHH)	H(CSeCH)	109.5592	0.204	8	109.5592	0.042	8	109.5770	0.031	11	109.1248	0.385	56	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	2:4:1:1:	4:4:	4:	Se-2:C-4:H-1:H-1:	Ge[4]-4:C-4:	C-4:	C(SeGe[4])(CH3)(H)2	Se(Ge[4]N[4]2Se)(CCHH)	H(CSeCH)	C(SeGe[4])(CH3)(H)2	Se(Ge[4]N[4]2Se)(CCHH)	H(CSeCH)	109.6243	0.054	3	109.6243	0.003	3	109.5770	0.031	11	109.1248	0.385	56	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[5a]-3:Se-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[5a]N[5a]O[5a])(SeC[5a])(H)2	Se(C[5a]N[5a]2)(CC[5a]HH)	H(CC[5a]SeH)	C(C[5a]N[5a]O[5a])(SeC[5a])(H)2	Se(C[5a]N[5a]2)(CC[5a]HH)	H(CC[5a]SeH)	108.9560	0.013	2	108.9560	0.000	2	108.9560	0.000	2	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[5a]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5a]HH)	H(CC[5a]SeH)	C(C[5a]C[5a]N[5a])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5a]HH)	H(CC[5a]SeH)	108.9575	0.012	2	108.9575	0.000	2	108.9575	0.000	2	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]SeH)	C(C[6]C[6]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]SeH)	109.5625	0.060	2	109.5625	0.004	2	109.4880	0.014	6	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]N[6])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]SeH)	C(C[6]C[6]N[6])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]SeH)	109.4507	0.128	4	109.4507	0.016	4	109.4880	0.014	6	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C-3:C-4:	C-4:	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]C[5])(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]C[5])(CC[6a]HH)	H(CC[6a]SeH)	109.2680	0.007	2	109.2680	0.000	2	109.2680	0.000	2	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SeC[5a])(H)2	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC[5a])(H)2	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	H(CC[6a]SeH)	109.5055	0.011	2	109.5055	0.000	2	108.2318	6.502	4	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SeC[5a])(H)2	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC[5a])(H)2	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	H(CC[6a]SeH)	106.9580	3.608	2	106.9580	13.015	2	108.2318	6.502	4	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]SeH)	110.1643	0.746	7	110.1643	0.557	7	109.5035	0.865	13	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SeC[6a])(H)2	Se(C[6a]C[6a]N[6a])(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC[6a])(H)2	Se(C[6a]C[6a]N[6a])(CC[6a]HH)	H(CC[6a]SeH)	108.9455	0.009	2	108.9455	0.000	2	109.5035	0.865	13	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]N[6a])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]SeH)	108.6260	0.304	4	108.6260	0.092	4	109.5035	0.865	13	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	N[5]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(N[5]C[5]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]SeH)	C(N[5]C[5]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]SeH)	109.2706	0.233	11	109.2706	0.054	11	109.2303	0.044	15	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	N[5]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(N[5]C[5]N[5])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]SeH)	C(N[5]C[5]N[5])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]SeH)	109.1192	0.041	4	109.1192	0.002	4	109.2303	0.044	15	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	3:4:	4:	N[6]-3:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(N[6]C[6]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CN[6]HH)	H(CN[6]SeH)	C(N[6]C[6]2)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CN[6]HH)	H(CN[6]SeH)	109.4045	0.029	2	109.4045	0.001	2	109.4045	0.001	2	109.2397	0.806	46	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:2:	4:	C-3:Se-2:H-1:H-1:	C-4:C-2:	C-4:	C(CC[5]O)(SeC)(H)2	Se(CCHH)(CN)	H(CSeCH)	C(CC[5]O)(SeC)(H)2	Se(CCHH)(CN)	H(CSeCH)	110.8120	0.044	2	110.8120	0.002	2	110.7173	0.028	3	108.8070	0.200	81	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:2:	4:	C-3:Se-2:H-1:H-1:	C-4:C-2:	C-4:	C(CC[6a]O)(SeC)(H)2	Se(CCHH)(CN)	H(CSeCH)	C(CC[6a]O)(SeC)(H)2	Se(CCHH)(CN)	H(CSeCH)	110.5280	0.000	1	110.5280	0.000	1	110.7173	0.028	3	108.8070	0.200	81	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:2:	4:	C[5a]-3:Se-2:H-1:H-1:	C-4:Se-2:	C-4:	C(C[5a]C[5a]N[5a])(SeSe)(H)2	Se(CC[5a]HH)(SeC)	H(CC[5a]SeH)	C(C[5a]C[5a]N[5a])(SeSe)(H)2	Se(CC[5a]HH)(SeC)	H(CC[5a]SeH)	109.0225	0.075	4	109.0225	0.006	4	109.0225	0.006	4	108.8070	0.200	81	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:2:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-2:	C-4:	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CN)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CN)	H(CC[6a]SeH)	108.6726	0.233	62	108.6726	0.054	62	108.6726	0.054	62	108.8070	0.200	81	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:2:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:Se-2:	C-4:	C(C[6a]C[6a]2)(SeSe)(H)2	Se(CC[6a]HH)(SeC)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeSe)(H)2	Se(CC[6a]HH)(SeC)	H(CC[6a]SeH)	108.9518	0.114	12	108.9518	0.013	12	108.9518	0.013	12	108.8070	0.200	81	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:3:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CNO)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CNO)	H(CC[6a]SeH)	109.1415	0.032	2	109.1415	0.001	2	109.1415	0.001	2	109.1415	0.001	2	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCC)(SeC)(H)2	Se(CCHH)(CH3)	H(CSeCH)	C(CCC)(SeC)(H)2	Se(CCHH)(CH3)	H(CSeCH)	117.4775	0.395	2	117.4775	0.156	2	111.3049	12.305	9	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CNO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	C(CNO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	109.7165	0.030	4	109.7165	0.001	4	111.3049	12.305	9	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	C(COO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	109.3077	0.098	3	109.3077	0.010	3	111.3049	12.305	9	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6,6]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6,6]C[4,6,6]C[6,6])(SeC)(H)2	Se(CC[6,6]HH)2	H(CC[6,6]SeH)	C(C[6,6]C[4,6,6]C[6,6])(SeC)(H)2	Se(CC[6,6]HH)2	H(CC[6,6]SeH)	109.1895	0.015	2	109.1895	0.000	2	109.1895	0.000	2	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]2)(SeC)(H)2	Se(CC[6]HH)(CC3)	H(CC[6]SeH)	C(C[6]C[6]2)(SeC)(H)2	Se(CC[6]HH)(CC3)	H(CC[6]SeH)	109.6955	0.057	2	109.6955	0.003	2	109.5469	0.161	14	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]2)(SeC)(H)2	Se(CC[6a]HH)(CC[6]HH)	H(CC[6]SeH)	C(C[6]C[6]2)(SeC)(H)2	Se(CC[6a]HH)(CC[6]HH)	H(CC[6]SeH)	109.0535	0.008	2	109.0535	0.000	2	109.5469	0.161	14	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(SeC)(H)2	Se(CC[6]HH)(CC3)	H(CC[6]SeH)	C(C[6]C[6]N[6])(SeC)(H)2	Se(CC[6]HH)(CC3)	H(CC[6]SeH)	110.3035	0.049	2	110.3035	0.002	2	109.5469	0.161	14	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(SeC)(H)2	Se(CC[6]HH)2	H(CC[6]SeH)	C(C[6]C[6]N[6])(SeC)(H)2	Se(CC[6]HH)2	H(CC[6]SeH)	109.5230	0.186	6	109.5230	0.034	6	109.5469	0.161	14	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(SeC)(H)2	Se(CC[6a]HH)(CC[6]HH)	H(CC[6]SeH)	C(C[6]C[6]N[6])(SeC)(H)2	Se(CC[6a]HH)(CC[6]HH)	H(CC[6]SeH)	109.2065	0.028	2	109.2065	0.001	2	109.5469	0.161	14	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CC[6a]SeH)	C(C[6a]C[6a,6a]C[6a])(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CC[6a]SeH)	106.1715	4.720	4	106.1715	22.279	4	109.0945	3.197	54	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CC[6a]SeH)	109.2996	1.791	17	109.2996	3.209	17	109.0945	3.197	54	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CC[6]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CC[6]HH)	H(CC[6a]SeH)	109.4373	1.244	4	109.4373	1.546	4	109.0945	3.197	54	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CH3)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)(CH3)	H(CC[6a]SeH)	109.1540	0.727	4	109.1540	0.529	4	109.0945	3.197	54	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)2	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC)(H)2	Se(CC[6a]HH)2	H(CC[6a]SeH)	109.4640	0.527	22	109.4640	0.277	22	109.0945	3.197	54	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SeC)(H)2	Se(CC[6a]HH)2	H(CC[6a]SeH)	C(C[6a]C[6a]N[6a])(SeC)(H)2	Se(CC[6a]HH)2	H(CC[6a]SeH)	108.5833	0.159	3	108.5833	0.025	3	109.0945	3.197	54	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	C[5]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SeC[5])(H)2	Se(C[5]C[5]2Fe)(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC[5])(H)2	Se(C[5]C[5]2Fe)(CC[6a]HH)	H(CC[6a]SeH)	109.0165	0.073	2	109.0165	0.005	2	109.0165	0.005	2	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	C[6a]-3:Se-2:H-1:H-1:	P-4:C-4:	C-4:	C(C[6a]C[6a]2)(SeP)(H)2	Se(PC[6a]SeO)(CC[6a]HH)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeP)(H)2	Se(PC[6a]SeO)(CC[6a]HH)	H(CC[6a]SeH)	109.6004	0.859	7	109.6004	0.738	7	109.6004	0.738	7	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:4:	4:	Se-3:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(SeFe2)(SeC)(H)2	Se(CSeHH)2	H(CSe2H)	C(SeFe2)(SeC)(H)2	Se(CSeHH)2	H(CSe2H)	107.8847	0.113	4	107.8847	0.013	4	107.8847	0.013	4	109.3658	3.540	92	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:1:1:	4:5:	4:	C[6a]-3:Se-2:H-1:H-1:	C-4:In-5:	C-4:	C(C[6a]C[6a]2)(SeIn)(H)2	Se(CC[6a]HH)(InCuSe3)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeIn)(H)2	Se(CC[6a]HH)(InCuSe3)	H(CC[6a]SeH)	108.3850	0.044	2	108.3850	0.002	2	108.3850	0.002	2	108.3850	0.002	2	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:3:1:	3:4:	4:	C-3:Se-2:S-3:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]O)(SeC[6a])(SCO)(H)	Se(C[6a]C[6a]2)(CCHS)	H(CSeCS)	C(CC[6a]O)(SeC[6a])(SCO)(H)	Se(C[6a]C[6a]2)(CCHS)	H(CSeCS)	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:2:4:1:	3:4:	4:	C-3:Se-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]O)(SeC[6a])(CCHS)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	C(CC[6a]O)(SeC[6a])(CCHS)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	109.8370	0.000	1	109.8370	0.000	1	109.8370	0.000	1	109.8370	0.000	1	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:4:2:1:	4:2:	4:	C[6a]-3:C-4:Se-2:H-1:	C-4:C-2:	C-4:	C(C[6a]C[6a]2)(CH3)(SeC)(H)	Se(CC[6a]CH)(CN)	H(CC[6a]SeC)	C(C[6a]C[6a]2)(CH3)(SeC)(H)	Se(CC[6a]CH)(CN)	H(CC[6a]SeC)	106.6850	1.094	6	106.6850	1.196	6	106.6850	1.196	6	106.6850	1.196	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:4:2:1:	4:4:	4:	C-3:C-4:Se-2:H-1:	C-4:C-4:	C-4:	C(CC[6a]O)(CH3)(SeC)(H)	Se(CCCH)2	H(CSeCC)	C(CC[6a]O)(CH3)(SeC)(H)	Se(CCCH)2	H(CSeCC)	108.3020	1.369	2	108.3020	1.874	2	108.3020	1.874	2	108.3587	0.947	3	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	3:4:2:1:	4:4:	4:	C[6a]-3:P-4:Se-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(SeC)(H)	Se(CC[6a]HP)(CH3)	H(CC[6a]SeP)	C(C[6a]C[6a]2)(PC[6a]2O)(SeC)(H)	Se(CC[6a]HP)(CH3)	H(CC[6a]SeP)	108.4720	0.000	1	108.4720	0.000	1	108.4720	0.000	1	108.3587	0.947	3	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]CH)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	C(CC[6a]CH)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	109.7582	0.575	6	109.7582	0.330	6	109.3450	0.379	12	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]N[5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	C(CC[6a]N[5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	108.8230	0.328	4	108.8230	0.107	4	109.3450	0.379	12	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]N[5a]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	C(CC[6a]N[5a]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CCHH)	H(CSeCH)	109.1495	0.016	2	109.1495	0.000	2	109.3450	0.379	12	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C[5]-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[4,5]N[5,5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	C(C[5]C[4,5]N[5,5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	109.5998	0.073	4	109.5998	0.005	4	108.9405	0.235	13	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C[5]-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5,6a]N[5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	C(C[5]C[5,6a]N[5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	108.3615	0.032	2	108.3615	0.001	2	108.9405	0.235	13	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C[5]-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5,6a]O[5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	C(C[5]C[5,6a]O[5]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	108.6103	0.042	3	108.6103	0.002	3	108.9405	0.235	13	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C[5]-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]SeH)	108.8185	0.051	4	108.8185	0.003	4	108.9405	0.235	13	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	3:4:	4:	C[6]-4:Se-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]O[6]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]SeH)	C(C[6]C[6]O[6]H)(SeC[6a])(H)2	Se(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]SeH)	109.9335	0.018	2	109.9335	0.000	2	109.9335	0.000	2	109.1939	0.354	27	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:2:	4:	C-4:Se-2:H-1:H-1:	C-4:C-2:	C-4:	C(CCHH)(SeC)(H)2	Se(CCHH)(CC)	H(CSeCH)	C(CCHH)(SeC)(H)2	Se(CCHH)(CC)	H(CSeCH)	107.4159	2.452	15	107.4159	6.011	15	106.7539	8.201	19	107.4586	6.277	29	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:2:	4:	C-4:Se-2:H-1:H-1:	C-4:C-2:	C-4:	C(CC[6]HH)(SeC)(H)2	Se(CCHH)(CN)	H(CSeCH)	C(CC[6]HH)(SeC)(H)2	Se(CCHH)(CN)	H(CSeCH)	104.2715	3.278	4	104.2715	10.743	4	106.7539	8.201	19	107.4586	6.277	29	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:2:	4:	C-4:Se-2:H-1:H-1:	C-4:Se-2:	C-4:	C(CCHN)(SeSe)(H)2	Se(CCHH)(SeC)	H(CSeCH)	C(CCHN)(SeSe)(H)2	Se(CCHH)(SeC)	H(CSeCH)	108.7540	0.337	6	108.7540	0.114	6	108.7540	0.114	6	107.4586	6.277	29	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:2:	4:	C[5]-4:Se-2:H-1:H-1:	C-4:Se-2:	C-4:	C(C[5]C[5]2Fe)(SeSe)(H)2	Se(CC[5]HH)(SeC)	H(CC[5]SeH)	C(C[5]C[5]2Fe)(SeSe)(H)2	Se(CC[5]HH)(SeC)	H(CC[5]SeH)	108.8628	0.246	4	108.8628	0.061	4	108.8628	0.061	4	107.4586	6.277	29	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SeC)(H)2	Se(CCHH)(CH3)	H(CSeCH)	C(CCHH)(SeC)(H)2	Se(CCHH)(CH3)	H(CSeCH)	106.0455	3.079	4	106.0455	9.483	4	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	C(CCHH)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	108.8287	0.708	74	108.8287	0.501	74	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	C(CCHH)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	108.1022	1.086	12	108.1022	1.180	12	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHN)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	C(CCHN)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	108.6235	0.006	2	108.6235	0.000	2	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	C(CCHO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	107.8940	0.739	4	107.8940	0.547	4	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	C(CHHN)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	109.4700	0.010	2	109.4700	0.000	2	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	C(CHHO)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	108.9094	0.388	12	108.9094	0.151	12	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	C(CHHO)(SeC)(H)2	Se(CC[6a]HH)(CCHH)	H(CSeCH)	108.9253	0.522	8	108.9253	0.272	8	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[5]HH)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	C(CN[5]HH)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	108.5013	0.065	3	108.5013	0.004	3	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[5a]HH)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	C(CN[5a]HH)(SeC)(H)2	Se(CCHH)2	H(CSeCH)	108.9485	0.117	4	108.9485	0.014	4	108.6569	0.982	125	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	P-4:C-4:	C-4:	C(CCHH)(SeP)(H)2	Se(PC[6a]SeO)(CCHH)	H(CSeCH)	C(CCHH)(SeP)(H)2	Se(PC[6a]SeO)(CCHH)	H(CSeCH)	108.6968	0.184	13	108.6968	0.034	13	108.6583	0.089	17	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	C-4:Se-2:H-1:H-1:	P-4:C-4:	C-4:	C(CSeHH)(SeP)(H)2	Se(PC[6a]SeO)(CCHH)	H(CSeCH)	C(CSeHH)(SeP)(H)2	Se(PC[6a]SeO)(CCHH)	H(CSeCH)	108.5333	0.559	4	108.5333	0.312	4	108.6583	0.089	17	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	Si-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(SiC3)(SeC)(H)2	Se(CSiHH)2	H(CSeSiH)	C(SiC3)(SeC)(H)2	Se(CSiHH)2	H(CSeSiH)	105.9820	4.063	8	105.9820	16.510	8	106.4976	13.202	12	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:1:1:	4:4:	4:	Si-4:Se-2:H-1:H-1:	C-4:C-4:	C-4:	C(SiSiCC)(SeC)(H)2	Se(CSiHH)2	H(CSeSiH)	C(SiSiCC)(SeC)(H)2	Se(CSiHH)2	H(CSeSiH)	107.5288	2.785	4	107.5288	7.758	4	106.4976	13.202	12	108.4888	2.092	154	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:4:1:	3:4:	4:	C-4:Se-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	107.0230	0.000	1	107.0230	0.000	1	107.6983	0.968	4	107.3623	0.853	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:4:1:	3:4:	4:	C-4:Se-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	109.0480	0.000	1	109.0480	0.000	1	107.6983	0.968	4	107.3623	0.853	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:4:1:	3:4:	4:	C-4:Se-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	106.9140	0.000	1	106.9140	0.000	1	107.6983	0.968	4	107.3623	0.853	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:4:1:	3:4:	4:	C-4:Se-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5a]HH)(SeC[6a])(CC3)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	C(CN[5a]HH)(SeC[6a])(CC3)(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	107.8080	0.000	1	107.8080	0.000	1	107.6983	0.968	4	107.3623	0.853	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:4:1:	3:4:	4:	C[5]-4:Se-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	Se(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]SeC)	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	Se(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]SeC)	106.6905	0.080	2	106.6905	0.006	2	106.6905	0.006	2	107.3623	0.853	6	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:2:4:1:	4:2:	4:	C-4:Se-2:C-4:H-1:	C-4:Se-2:	C-4:	C(CCHN)(SeSe)(CH3)(H)	Se(CCCH)(SeC)	H(CSeCC)	C(CCHN)(SeSe)(CH3)(H)	Se(CCCH)(SeC)	H(CSeCC)	106.2810	1.679	2	106.2810	2.818	2	106.2810	2.818	2	106.2810	2.818	2	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:4:2:1:	3:4:	4:	C-4:C-4:Se-2:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCCH)	H(CSeCC)	108.7160	0.000	1	108.7160	0.000	1	108.7160	0.000	1	108.7160	0.000	1	108.9305	1.964	639	108.9305	1.964	639
490	921	951	0:SP3_SP-NON_SP3	C	Se	H	4:4:2:1:	4:4:	4:	C-4:C-4:Se-2:H-1:	C-4:C-4:	C-4:	C(CN[5]HH)(CCHH)(SeC)(H)	Se(CCCH)(CF3)	H(CSeCC)	C(CN[5]HH)(CCHH)(SeC)(H)	Se(CCCH)(CF3)	H(CSeCC)	109.1600	0.632	2	109.1600	0.400	2	109.1600	0.400	2	109.1600	0.400	2	108.9305	1.964	639	108.9305	1.964	639
490	921	983	0:SP3_SP1_SP3	C	Se	C	2:2:1:1:	3:4:	4:2:	Se-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(SeC[6a])(CC)(H)2	Se(C[6a]C[6a,6a]C[6a])(CCHH)	C(CSeHH)(CH)	C(SeC[6a])(CC)(H)2	Se(C[6a]C[6a,6a]C[6a])(CCHH)	C(CSeHH)(CH)	107.5330	0.000	1	107.5330	0.000	1	107.5330	0.000	1	107.5330	0.000	1	110.1390	13.582	2	110.1390	13.582	2
490	921	983	0:SP3_SP1_SP3	C	Se	C	2:2:1:1:	4:4:	4:2:	Se-2:C-2:H-1:H-1:	C[5]-4:C-4:	C-4:C-2:	C(SeC[5])(CC)(H)2	Se(C[5]C[5]2Fe)(CCHH)	C(CSeHH)(CH)	C(SeC[5])(CC)(H)2	Se(C[5]C[5]2Fe)(CCHH)	C(CSeHH)(CH)	112.7450	0.000	1	112.7450	0.000	1	112.7450	0.000	1	112.7450	0.000	1	110.1390	13.582	2	110.1390	13.582	2
490	921	992	0:SP3_SP3_SP3	C	Se	P	3:4:2:1:	4:4:	3:3:4:1:	C[6a]-3:P-4:Se-2:H-1:	C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)(SeC)(H)	Se(CC[6a]HP)(CH3)	P(C[6a]C[6a]2)2(CC[6a]SeH)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(SeC)(H)	Se(CC[6a]HP)(CH3)	P(C[6a]C[6a]2)2(CC[6a]SeH)(O)	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:1:1:1:	4:3:4:	4:	S[6]-3:H-1:H-1:H-1:	B[6]-4:C[6]-3:C-4:	C-4:	C(S[6]B[6]C[6])(H)3	S[6](B[6]C[6a]2C[6])(C[6]B[6]C)(CH3)	H(CS[6]HH)	C(S[6]B[6]C[6])(H)3	S[6](B[6]C[6a]2C[6])(C[6]B[6]C)(CH3){1|S<3>,7|C<3>}	H(CS[6]HH)	109.4510	0.038	3	109.4510	0.001	3	109.4510	0.001	3	109.4510	0.001	3	109.0835	1.000	15	109.0835	1.000	15
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:1:1:1:	4:4:4:	4:	S[6]-3:H-1:H-1:H-1:	B[3x6]-4:C[6]-4:C-4:	C-4:	C(S[6]B[3x6]C[6])(H)3	S[6](B[3x6]C[6,6]2C[6])(C[6]B[3x6]HH)(CH3)	H(CS[6]HH)	C(S[6]B[3x6]C[6])(H)3	S[6](B[3x6]C[6,6]2C[6])(C[6]B[3x6]HH)(CH3){1|S<3>,4|H<1>,6|C<4>}	H(CS[6]HH)	109.4725	0.030	2	109.4725	0.001	2	109.4670	0.000	5	109.4670	0.000	5	109.0835	1.000	15	109.0835	1.000	15
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:1:1:1:	4:4:4:	4:	S[6]-3:H-1:H-1:H-1:	B[3x6]-4:C[6]-4:C-4:	C-4:	C(S[6]B[3x6]C[6])(H)3	S[6](B[3x6]C[6,6]2S[6])(C[6]B[3x6]HH)(CH3)	H(CS[6]HH)	C(S[6]B[3x6]C[6])(H)3	S[6](B[3x6]C[6,6]2S[6])(C[6]B[3x6]HH)(CH3){2|H<1>,8|C<4>}	H(CS[6]HH)	109.4633	0.015	3	109.4633	0.000	3	109.4670	0.000	5	109.4670	0.000	5	109.0835	1.000	15	109.0835	1.000	15
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:4:1:1:	2:2:4:	4:	S[6]-3:C-4:H-1:H-1:	N[6]-2:N[6]-2:C-4:	C-4:	C(S[6]N[6]2)(CH3)(H)2	S[6](N[6]C[6])2(CCHH)	H(CS[6]CH)	C(S[6]N[6]2)(CH3)(H)2	S[6](N[6]C[6])2(CCHH){1|N<2>,2|C<3>}	H(CS[6]CH)	109.6190	0.010	2	109.7420	0.021	4	109.7420	0.021	4	109.7420	0.021	4	109.0835	1.000	15	109.0835	1.000	15
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:4:1:1:	2:2:4:	4:	S[6]-3:C-4:H-1:H-1:	N[6]-2:N[6]-2:C-4:	C-4:	C(S[6]N[6]2)(CH3)(H)2	S[6](N[6]C[6])2(CCHH)	H(CS[6]CH)	C(S[6]N[6]2)(CH3)(H)2	S[6](N[6]C[6])2(CCHH){1|N<3>,2|C<3>}	H(CS[6]CH)	109.8650	0.040	2	109.7420	0.021	4	109.7420	0.021	4	109.7420	0.021	4	109.0835	1.000	15	109.0835	1.000	15
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:4:1:1:	4:4:4:	4:	S[6]-3:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:	C(S[6]C[6]2)(CHHN)(H)2	S[6](C[6]C[6]HH)2(CCHH)	H(CS[6]CH)	C(S[6]C[6]2)(CHHN)(H)2	S[6](C[6]C[6]HH)2(CCHH){1|N<3>,1|O<1>,2|H<1>}	H(CS[6]CH)	106.8610	0.000	1	106.8610	0.000	1	106.8610	0.000	1	106.8610	0.000	1	109.0835	1.000	15	109.0835	1.000	15
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:4:4:1:	3:3:4:	4:	S[6]-3:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C-4:	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH)	H(CS[6]CC)	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH){1|O<2>,2|H<1>,4|C<3>}	H(CS[6]CC)	107.7070	0.000	1	107.7070	0.000	1	107.3675	0.231	2	107.3675	0.231	2	109.0835	1.000	15	109.0835	1.000	15
490	922	951	0:SP3_SP-NON_SP3	C	S[6]	H	3:4:4:1:	3:3:4:	4:	S[6]-3:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C-4:	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH)	H(CS[6]CC)	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH){1|O<2>,2|H<1>,4|C<3>}	H(CS[6]CC)	107.0280	0.000	1	107.0280	0.000	1	107.3675	0.231	2	107.3675	0.231	2	109.0835	1.000	15	109.0835	1.000	15
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	1:1:1:1:	4:	4:	Br-1:Br-1:Br-1:Br-1:	C-4:	C-4:	C(Br)4	Br(CBr3)	Br(CBr3)	C(Br)4	Br(CBr3)	Br(CBr3)	109.4401	0.827	80	109.4401	0.684	80	109.4401	0.684	80	110.1320	1.319	138	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	1:1:1:1:	4:	4:	Br-1:Br-1:Br-1:F-1:	C-4:	C-4:	C(Br)3(F)	Br(CBr2F)	Br(CBr2F)	C(Br)3(F)	Br(CBr2F)	Br(CBr2F)	110.9857	0.549	9	110.9857	0.302	9	110.9857	0.302	9	110.1320	1.319	138	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	1:1:1:1:	4:	4:	Br-1:Br-1:Br-1:H-1:	C-4:	C-4:	C(Br)3(H)	Br(CBr2H)	Br(CBr2H)	C(Br)3(H)	Br(CBr2H)	Br(CBr2H)	111.0829	0.824	48	111.0829	0.679	48	111.0829	0.679	48	110.1320	1.319	138	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	1:1:1:1:	4:	4:	Br-1:Br-1:H-1:H-1:	C-4:	C-4:	C(Br)2(H)2	Br(CBrHH)	Br(CBrHH)	C(Br)2(H)2	Br(CBrHH)	Br(CBrHH)	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	110.1320	1.319	138	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:Br-1:	C-4:	C-4:	C(CNO)(Br)3	Br(CBr2C)	Br(CBr2C)	C(CNO)(Br)3	Br(CBr2C)	Br(CBr2C)	108.8767	1.321	42	108.8767	1.744	42	108.9135	1.470	54	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:Br-1:	C-4:	C-4:	C(COO)(Br)3	Br(CBr2C)	Br(CBr2C)	C(COO)(Br)3	Br(CBr2C)	Br(CBr2C)	109.0423	0.747	12	109.0423	0.559	12	108.9135	1.470	54	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(CC[6a]O)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	C(CC[6a]O)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	110.6303	0.283	4	110.6303	0.080	4	110.5344	0.354	7	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(CNO)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	C(CNO)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	111.3600	0.000	1	111.3600	0.000	1	110.5344	0.354	7	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(COO)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	C(COO)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	109.9300	0.659	2	109.9300	0.434	2	110.5344	0.354	7	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	Br(CC[5a]BrH)	Br(CC[5a]BrH)	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	Br(CC[5a]BrH)	Br(CC[5a]BrH)	110.1690	0.000	1	110.1690	0.000	1	110.4850	0.200	2	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)2(H)	Br(CC[5a]BrH)	Br(CC[5a]BrH)	C(C[5a]C[5a]N[5a])(Br)2(H)	Br(CC[5a]BrH)	Br(CC[5a]BrH)	110.8010	0.000	1	110.8010	0.000	1	110.4850	0.200	2	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:Br-1:	C-4:	C-4:	C(C[6a]C[6a]2)(Br)3	Br(CC[6a]Br2)	Br(CC[6a]Br2)	C(C[6a]C[6a]2)(Br)3	Br(CC[6a]Br2)	Br(CC[6a]Br2)	107.4355	0.524	6	107.4355	0.274	6	107.4355	0.274	6	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	C(C[6a]C[5a,6a]C[6a])(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	109.4130	0.137	2	109.4130	0.019	2	109.4238	1.047	21	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	109.2978	1.012	13	109.2978	1.025	13	109.4238	1.047	21	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	C(C[6a]C[6a]N[6a])(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	109.6642	1.407	5	109.6642	1.979	5	109.4238	1.047	21	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]O[6a])(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	C(C[6a]C[6a]O[6a])(Br)2(H)	Br(CC[6a]BrH)	Br(CC[6a]BrH)	109.8820	0.000	1	109.8820	0.000	1	109.4238	1.047	21	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:1:1:1:	4:	4:	N-3:Br-1:Br-1:Br-1:	C-4:	C-4:	C(NOO)(Br)3	Br(CBr2N)	Br(CBr2N)	C(NOO)(Br)3	Br(CBr2N)	Br(CBr2N)	111.0617	0.619	12	111.0617	0.383	12	111.0617	0.383	12	109.3264	1.848	102	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:3:1:1:	4:	4:	C[6a]-3:C-3:Br-1:Br-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	Br(CC[6a]BrC)	Br(CC[6a]BrC)	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	Br(CC[6a]BrC)	Br(CC[6a]BrC)	105.6510	0.000	1	105.6510	0.000	1	105.6510	0.000	1	106.8805	3.023	2	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:3:1:1:	4:	4:	N[5]-3:C-3:Br-1:Br-1:	C-4:	C-4:	C(N[5]C[5]2)(COO)(Br)2	Br(CN[5]BrC)	Br(CN[5]BrC)	C(N[5]C[5]2)(COO)(Br)2	Br(CN[5]BrC)	Br(CN[5]BrC)	108.1100	0.000	1	108.1100	0.000	1	108.1100	0.000	1	106.8805	3.023	2	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:4:1:1:	4:	4:	C-3:C-4:Br-1:Br-1:	C-4:	C-4:	C(CC[6a]O)(CC3)(Br)2	Br(CBrCC)	Br(CBrCC)	C(CC[6a]O)(CC3)(Br)2	Br(CBrCC)	Br(CBrCC)	105.7370	0.000	1	105.7370	0.000	1	108.7390	18.024	2	107.9723	10.775	3	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:4:1:1:	4:	4:	C-3:C-4:Br-1:Br-1:	C-4:	C-4:	C(CC[6a]O)(CCHN)(Br)2	Br(CBrCC)	Br(CBrCC)	C(CC[6a]O)(CCHN)(Br)2	Br(CBrCC)	Br(CBrCC)	111.7410	0.000	1	111.7410	0.000	1	108.7390	18.024	2	107.9723	10.775	3	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:Br-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CBrHH)(Br)2	Br(CC[6a]BrC)	Br(CC[6a]BrC)	C(C[6a]C[6a]2)(CBrHH)(Br)2	Br(CC[6a]BrC)	Br(CC[6a]BrC)	106.4390	0.000	1	106.4390	0.000	1	106.4390	0.000	1	107.9723	10.775	3	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:Br-1:	C-4:	C-4:	C(CCCH)(Br)3	Br(CBr2C)	Br(CBr2C)	C(CCCH)(Br)3	Br(CBr2C)	Br(CBr2C)	107.2483	1.136	3	107.2483	1.291	3	107.7138	1.082	18	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:Br-1:	C-4:	C-4:	C(CCHN)(Br)3	Br(CBr2C)	Br(CBr2C)	C(CCHN)(Br)3	Br(CBr2C)	Br(CBr2C)	108.5037	0.674	3	108.5037	0.455	3	107.7138	1.082	18	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:Br-1:	C-4:	C-4:	C(CC[5]HH)(Br)3	Br(CBr2C)	Br(CBr2C)	C(CC[5]HH)(Br)3	Br(CBr2C)	Br(CBr2C)	107.2977	0.374	3	107.2977	0.140	3	107.7138	1.082	18	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:Br-1:	C-4:	C-4:	C(CC[6a]CH)(Br)3	Br(CBr2C)	Br(CBr2C)	C(CC[6a]CH)(Br)3	Br(CBr2C)	Br(CBr2C)	107.5453	1.118	6	107.5453	1.250	6	107.7138	1.082	18	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:Br-1:	C-4:	C-4:	C(CC[6a]HN)(Br)3	Br(CBr2C)	Br(CBr2C)	C(CC[6a]HN)(Br)3	Br(CBr2C)	Br(CBr2C)	108.1423	1.518	3	108.1423	2.304	3	107.7138	1.082	18	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:F-1:	C-4:	C-4:	C(CC[6a]HO)(Br)2(F)	Br(CBrCF)	Br(CBrCF)	C(CC[6a]HO)(Br)2(F)	Br(CBrCF)	Br(CBrCF)	108.1830	0.000	1	108.1830	0.000	1	108.1830	0.000	1	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:H-1:	C-4:	C-4:	C(CC[5]HH)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	C(CC[5]HH)(Br)2(H)	Br(CBrCH)	Br(CBrCH)	108.5290	0.000	1	108.5290	0.000	1	108.5290	0.000	1	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C[5]-4:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[5]N[5,6]C[6a]C[5])(Br)2(H)	Br(CC[5]BrH)	Br(CC[5]BrH)	C(C[5]N[5,6]C[6a]C[5])(Br)2(H)	Br(CC[5]BrH)	Br(CC[5]BrH)	110.0820	0.000	1	110.0820	0.000	1	110.0820	0.000	1	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C[6]-4:Br-1:Br-1:Br-1:	C-4:	C-4:	C(C[6]C[6]2H)(Br)3	Br(CC[6]Br2)	Br(CC[6]Br2)	C(C[6]C[6]2H)(Br)3	Br(CC[6]Br2)	Br(CC[6]Br2)	106.2723	1.930	3	106.2723	3.727	3	107.1190	2.541	6	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	C[6]-4:Br-1:Br-1:Br-1:	C-4:	C-4:	C(C[6]C[6]O[6]H)(Br)3	Br(CC[6]Br2)	Br(CC[6]Br2)	C(C[6]C[6]O[6]H)(Br)3	Br(CC[6]Br2)	Br(CC[6]Br2)	107.9657	0.690	3	107.9657	0.476	3	107.1190	2.541	6	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:1:1:1:	4:	4:	S-4:Br-1:Br-1:H-1:	C-4:	C-4:	C(SC[6a]OO)(Br)2(H)	Br(CBrHS)	Br(CBrHS)	C(SC[6a]OO)(Br)2(H)	Br(CBrHS)	Br(CBrHS)	111.5820	0.000	1	111.5820	0.000	1	111.5820	0.000	1	107.8549	2.004	28	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:2:1:1:	4:	4:	P-4:S-2:Br-1:Br-1:	C-4:	C-4:	C(PC[6a]2Mn)(SP)(Br)2	Br(CBrPS)	Br(CBrPS)	C(PC[6a]2Mn)(SP)(Br)2	Br(CBrPS)	Br(CBrPS)	105.6140	0.000	1	105.6140	0.000	1	105.6140	0.000	1	105.6140	0.000	1	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:3:1:1:	4:	4:	C-4:C-3:Br-1:Br-1:	C-4:	C-4:	C(CC[6a]HO)(CC[6a]O)(Br)2	Br(CBrCC)	Br(CBrCC)	C(CC[6a]HO)(CC[6a]O)(Br)2	Br(CBrCC)	Br(CBrCC)	110.5550	0.000	1	110.5550	0.000	1	109.5540	2.004	2	109.5835	1.000	6	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:3:1:1:	4:	4:	C-4:C-3:Br-1:Br-1:	C-4:	C-4:	C(CN[5a]HH)(CC[6a]O)(Br)2	Br(CBrCC)	Br(CBrCC)	C(CN[5a]HH)(CC[6a]O)(Br)2	Br(CBrCC)	Br(CBrCC)	108.5530	0.000	1	108.5530	0.000	1	109.5540	2.004	2	109.5835	1.000	6	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:3:1:1:	4:	4:	C-4:N-3:Br-1:Br-1:	C-4:	C-4:	C(CC[6a]HN)(NOO)(Br)2	Br(CBrCN)	Br(CBrCN)	C(CC[6a]HN)(NOO)(Br)2	Br(CBrCN)	Br(CBrCN)	109.5983	0.999	4	109.5983	0.998	4	109.5983	0.998	4	109.5835	1.000	6	109.5335	2.219	281	109.5335	2.219	281
490	924	924	0:SP3_SP-NON_SP-NON	C	Br	Br	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:Br-1:	C-4:	C-4:	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	Br(CC[5]BrC)	Br(CC[5]BrC)	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	Br(CC[5]BrC)	Br(CC[5]BrC)	108.6770	0.000	1	108.6770	0.000	1	108.6770	0.000	1	108.6770	0.000	1	109.5335	2.219	281	109.5335	2.219	281
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	2:4:1:	C-3:Br-1:H-1:H-1:	C-4:	N-2:C-4:O-1:	C(CNO)(Br)(H)2	Br(CCHH)	C(NC[6a])(CBrHH)(O)	C(CNO)(Br)(H)2	Br(CCHH)	C(NC[6a])(CBrHH)(O)	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:3:4:	C-3:Br-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	C(CC[6a]C)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CC[6a]C)(CBrHH)	110.5567	0.449	3	110.5567	0.202	3	110.5567	0.202	3	110.5567	0.202	3	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:Br-1:Br-1:	C-4:	N-3:C-4:O-1:	C(CNO)(Br)3	Br(CBr2C)	C(NC[6a]H)(CBr3)(O)	C(CNO)(Br)3	Br(CBr2C)	C(NC[6a]H)(CBr3)(O)	110.1956	2.775	33	110.1956	7.699	33	110.1956	7.699	33	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(Br)2(H)	Br(CBrCH)	C(C[6a]C[6a]2)(CBr2H)(O)	C(CC[6a]O)(Br)2(H)	Br(CBrCH)	C(C[6a]C[6a]2)(CBr2H)(O)	108.9850	3.156	8	108.9850	9.961	8	108.9850	9.961	8	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:Br-1:H-1:	C-4:	N-3:C-4:O-1:	C(CNO)(Br)2(H)	Br(CBrCH)	C(NC[6a]H)(CBr2H)(O)	C(CNO)(Br)2(H)	Br(CBrCH)	C(NC[6a]H)(CBr2H)(O)	108.3630	1.082	2	108.3630	1.170	2	108.3630	1.170	2	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(Br)(H)2	Br(CCHH)	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	Br(CCHH)	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	112.6320	0.000	1	112.6320	0.000	1	112.2340	0.315	4	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(Br)(H)2	Br(CCHH)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C(CC[5a]O)(Br)(H)2	Br(CCHH)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	112.1013	0.605	3	112.1013	0.366	3	112.2340	0.315	4	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a,6a]2)(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a,6a]2)(CBrHH)(O)	112.8680	0.000	1	112.8680	0.000	1	112.8431	2.381	16	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a,6a]C[6a])(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a,6a]C[6a])(CBrHH)(O)	107.9080	0.000	1	107.9080	0.000	1	112.8431	2.381	16	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CBrHH)(O)	C(CC[6a]O)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CBrHH)(O)	113.1938	0.861	14	113.1938	0.741	14	112.8431	2.381	16	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	N-3:C-4:O-1:	C(CNO)(Br)(H)2	Br(CCHH)	C(NC[6a]2)(CBrHH)(O)	C(CNO)(Br)(H)2	Br(CCHH)	C(NC[6a]2)(CBrHH)(O)	107.7970	0.000	1	107.7970	0.000	1	110.7533	6.740	3	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	N-3:C-4:O-1:	C(CNO)(Br)(H)2	Br(CCHH)	C(NC[6a]H)(CBrHH)(O)	C(CNO)(Br)(H)2	Br(CCHH)	C(NC[6a]H)(CBrHH)(O)	112.2315	0.609	2	112.2315	0.371	2	110.7533	6.740	3	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:	C(CN[5a]O)(Br)(H)2	Br(CCHH)	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	C(CN[5a]O)(Br)(H)2	Br(CCHH)	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	112.0870	0.000	1	112.0870	0.000	1	112.0870	0.000	1	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:1:	C-3:Br-1:H-1:H-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(Br)(H)2	Br(CCHH)	C(N[6]C[6]2)(CBrHH)(O)	C(CN[6]O)(Br)(H)2	Br(CCHH)	C(N[6]C[6]2)(CBrHH)(O)	109.3140	0.594	2	109.3140	0.353	2	109.3140	0.353	2	110.7603	7.339	69	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:2:	C-3:Br-1:F-1:F-1:	C-4:	N[5a]-3:C-4:N-2:	C(CN[5a]N)(Br)(F)2	Br(CCFF)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	C(CN[5a]N)(Br)(F)2	Br(CCFF)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	111.2505	0.242	2	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:2:	C-3:Br-1:H-1:H-1:	C-4:	C-3:C-4:C-2:	C(CCC)(Br)(H)2	Br(CCHH)	C(CC[6a]H)(CBrHH)(CN)	C(CCC)(Br)(H)2	Br(CCHH)	C(CC[6a]H)(CBrHH)(CN)	111.5980	0.000	1	111.5980	0.000	1	111.5980	0.000	1	111.2505	0.242	2	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCC)(Br)(H)2	Br(CCHH)	C(CC[6a]2)(CBrHH)(CCC)	C(CCC)(Br)(H)2	Br(CCHH)	C(CC[6a]2)(CBrHH)(CCC)	112.1700	1.499	2	112.1700	2.247	2	112.1254	0.823	7	111.7732	0.832	13	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCC)(Br)(H)2	Br(CCHH)	C(CC[6a]H)(CBrHH)(COO)	C(CCC)(Br)(H)2	Br(CCHH)	C(CC[6a]H)(CBrHH)(COO)	112.1076	0.819	5	112.1076	0.671	5	112.1254	0.823	7	111.7732	0.832	13	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-3:	C(CC[5]C)(Br)(H)2	Br(CCHH)	C(C[5]C[5]2)(CBrHH)(CCH)	C(CC[5]C)(Br)(H)2	Br(CCHH)	C(C[5]C[5]2)(CBrHH)(CCH)	111.7100	0.000	1	111.7100	0.000	1	111.7100	0.000	1	111.7732	0.832	13	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CBrHH)(CBrF)	C(CC[6a]C)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CBrHH)(CBrF)	110.3990	0.000	1	110.3990	0.000	1	111.0025	0.444	4	111.7732	0.832	13	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CBrHH)(CCH)	C(CC[6a]C)(Br)(H)2	Br(CCHH)	C(C[6a]C[6a]2)(CBrHH)(CCH)	111.2037	0.650	3	111.2037	0.423	3	111.0025	0.444	4	111.7732	0.832	13	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	3:4:3:	C-3:Br-1:H-1:H-1:	C-4:	N[5a]-3:C-4:C-3:	C(CN[5a]C)(Br)(H)2	Br(CCHH)	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	C(CN[5a]C)(Br)(H)2	Br(CCHH)	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	112.4530	0.000	1	112.4530	0.000	1	112.4530	0.000	1	111.7732	0.832	13	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:1:1:	C-3:Br-1:Br-1:Br-1:	C-4:	C-4:O-1:O-1:	C(COO)(Br)3	Br(CBr2C)	C(CBr3)(O)2	C(COO)(Br)3	Br(CBr2C)	C(CBr3)(O)2	110.1844	1.772	9	110.1844	3.141	9	110.1844	3.141	9	110.8600	6.077	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:1:1:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:O-1:O-1:	C(COO)(Br)2(H)	Br(CBrCH)	C(CBr2H)(O)2	C(COO)(Br)2(H)	Br(CBrCH)	C(CBr2H)(O)2	111.8950	4.402	2	111.8950	19.382	2	111.8950	19.382	2	110.8600	6.077	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:1:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(O)2	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(O)2	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	110.8600	6.077	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:2:1:	C-3:Br-1:Br-1:Br-1:	C-4:	C-4:O-2:O-1:	C(COO)(Br)3	Br(CBr2C)	C(CBr3)(OH)(O)	C(COO)(Br)3	Br(CBr2C)	C(CBr3)(OH)(O)	108.9863	3.120	3	108.9863	9.737	3	108.9863	9.737	3	111.1003	7.900	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:2:1:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(COO)(Br)2(H)	Br(CBrCH)	C(CBr2H)(OH)(O)	C(COO)(Br)2(H)	Br(CBrCH)	C(CBr2H)(OH)(O)	109.8040	2.445	2	109.8040	5.979	2	109.8040	5.979	2	111.1003	7.900	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:2:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:O-2:O-1:	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(OC)(O)	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(OC)(O)	113.6125	0.612	2	113.6125	0.374	2	113.3340	0.339	4	111.1003	7.900	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:2:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:O-2:O-1:	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(OC[5])(O)	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(OC[5])(O)	113.0555	0.578	2	113.0555	0.334	2	113.3340	0.339	4	111.1003	7.900	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:2:2:	C-3:Br-1:H-1:H-1:	C-4:	C-4:O-2:O-2:	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(OV)2	C(COO)(Br)(H)2	Br(CCHH)	C(CBrHH)(OV)2	112.9017	2.008	6	112.9017	4.031	6	112.9017	4.031	6	112.9017	4.031	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:3:1:	C-3:Br-1:Br-1:Br-1:	C-4:	C-4:N-3:O-1:	C(CNO)(Br)3	Br(CBr2C)	C(CBr3)(NHH)(O)	C(CNO)(Br)3	Br(CBr2C)	C(CBr3)(NHH)(O)	109.4804	2.841	9	109.4804	8.073	9	109.4804	8.073	9	109.7430	5.914	15	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:3:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(Br)(H)2	Br(CCHH)	C(CBrHH)(CBrC)(H)	C(CCH)(Br)(H)2	Br(CCHH)	C(CBrHH)(CBrC)(H)	109.1510	0.000	1	109.1510	0.000	1	110.5030	2.737	3	109.7430	5.914	15	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:3:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(Br)(H)2	Br(CCHH)	C(CBrHH)(CCH)(H)	C(CCH)(Br)(H)2	Br(CCHH)	C(CBrHH)(CCH)(H)	111.1790	1.653	2	111.1790	2.733	2	110.5030	2.737	3	109.7430	5.914	15	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:3:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(CCO)(Br)(H)2	Br(CCHH)	C(CBrHH)(CCO)(O)	C(CCO)(Br)(H)2	Br(CCHH)	C(CBrHH)(CCO)(O)	112.3990	0.000	1	112.3990	0.000	1	112.3990	0.000	1	109.7430	5.914	15	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:3:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:N-3:O-1:	C(CNO)(Br)(H)2	Br(CCHH)	C(CBrHH)(NCC)(O)	C(CNO)(Br)(H)2	Br(CCHH)	C(CBrHH)(NCC)(O)	108.3480	0.000	1	108.3480	0.000	1	108.4565	0.024	2	109.7430	5.914	15	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:3:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:N-3:O-1:	C(CNO)(Br)(H)2	Br(CCHH)	C(CBrHH)(NCH)(O)	C(CNO)(Br)(H)2	Br(CCHH)	C(CBrHH)(NCH)(O)	108.5650	0.000	1	108.5650	0.000	1	108.4565	0.024	2	109.7430	5.914	15	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:3:2:	C-3:Br-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(CCO)(Br)(H)2	Br(CCHH)	C(CBrHH)(CHI)(OS)	C(CCO)(Br)(H)2	Br(CCHH)	C(CBrHH)(CHI)(OS)	111.9270	0.000	1	111.9270	0.000	1	111.9270	0.000	1	111.9270	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C-4:C-4:O-1:	C(CCO)(Br)(H)2	Br(CCHH)	C(CBrHH)(CHHO)(O)	C(CCO)(Br)(H)2	Br(CCHH)	C(CBrHH)(CHHO)(O)	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	111.6374	0.466	5	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[3x6]-4:C-4:O-1:	C(CC[3x6]O)(Br)(H)2	Br(CCHH)	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	C(CC[3x6]O)(Br)(H)2	Br(CCHH)	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	111.0080	0.611	2	111.0080	0.373	2	111.0080	0.373	2	111.6374	0.466	5	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(Br)(H)2	Br(CCHH)	C(C[5]C[5]2Fe)(CBrHH)(O)	C(CC[5]O)(Br)(H)2	Br(CCHH)	C(C[5]C[5]2Fe)(CBrHH)(O)	112.2520	0.000	1	112.2520	0.000	1	112.2520	0.000	1	111.6374	0.466	5	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:4:1:	C-3:Br-1:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:	C(CC[6]O)(Br)(H)2	Br(CCHH)	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	C(CC[6]O)(Br)(H)2	Br(CCHH)	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	111.7220	0.000	1	111.7220	0.000	1	111.7220	0.000	1	111.6374	0.466	5	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCC)(Br)(H)2	Br(CCHH)	C(CBrHH)(CC3)(CCC)	C(CCC)(Br)(H)2	Br(CCHH)	C(CBrHH)(CC3)(CCC)	112.1350	0.000	1	112.1350	0.000	1	112.1063	0.065	3	112.1740	0.061	4	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCC)(Br)(H)2	Br(CCHH)	C(CBrHH)(CH3)(CCH)	C(CCC)(Br)(H)2	Br(CCHH)	C(CBrHH)(CH3)(CCH)	112.0920	0.358	2	112.0920	0.128	2	112.1063	0.065	3	112.1740	0.061	4	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:1:1:1:	4:	4:4:3:	C-3:Br-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(CC[5]C)(Br)(H)2	Br(CCHH)	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	C(CC[5]C)(Br)(H)2	Br(CCHH)	C(C[5]C[5,6]C[5]H)(CBrHH)(CHH)	112.3770	0.000	1	112.3770	0.000	1	112.3770	0.000	1	112.1740	0.061	4	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)2(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	108.7440	2.268	4	108.7440	5.145	4	108.7440	5.145	4	108.4299	3.391	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:Br-1:H-1:	C-4:	N-3:C-4:O-1:	C(CCO)(CNO)(Br)(H)	Br(CCCH)	C(NC[6a]H)(CBrCH)(O)	C(CCO)(CNO)(Br)(H)	Br(CCCH)	C(NC[6a]H)(CBrCH)(O)	107.7920	0.000	1	107.7920	0.000	1	107.7920	0.000	1	108.4299	3.391	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	3:4:1:	C[6]-3:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	Br(CC[6]CH)	C(C[6a]C[6a]2)(CC[6]BrH)(O)	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	Br(CC[6]CH)	C(C[6a]C[6a]2)(CC[6]BrH)(O)	107.8390	0.000	1	107.8390	0.000	1	107.8390	0.000	1	108.4299	3.391	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:Br-1:Br-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	Br(CC[6a]BrC)	C(C[6a]C[6a]2)(CC[6a]Br2)(O)	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	Br(CC[6a]BrC)	C(C[6a]C[6a]2)(CC[6a]Br2)(O)	107.6125	2.573	2	107.6125	6.621	2	107.6125	6.621	2	108.4299	3.391	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	3:4:1:	N[5a]-3:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	Br(CN[5a]CH)	C(C[6a]C[6a]2)(CN[5a]BrH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	Br(CN[5a]CH)	C(C[6a]C[6a]2)(CN[5a]BrH)(O)	110.0370	0.000	1	110.0370	0.000	1	110.0370	0.000	1	108.4299	3.391	9	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	4:2:1:	C[6a]-3:C-3:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(Br)(H)	Br(CC[6a]CH)	C(CC[6a]BrH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(Br)(H)	Br(CC[6a]CH)	C(CC[6a]BrH)(OC[6])(O)	108.9170	0.000	1	108.9170	0.000	1	108.9170	0.000	1	108.5363	23.719	3	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	4:2:1:	N[5]-3:C-3:Br-1:Br-1:	C-4:	C-4:O-2:O-1:	C(N[5]C[5]2)(COO)(Br)2	Br(CN[5]BrC)	C(CN[5]Br2)(OC)(O)	C(N[5]C[5]2)(COO)(Br)2	Br(CN[5]BrC)	C(CN[5]Br2)(OC)(O)	108.3460	6.872	2	108.3460	47.220	2	108.3460	47.220	2	108.5363	23.719	3	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:Br-1:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(Br)(H)	Br(CC[6a]CH)	C(CC[6a]BrH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Br)(H)	Br(CC[6a]CH)	C(CC[6a]BrH)(CNO)(O)	101.2290	0.000	1	101.2290	0.000	1	101.2290	0.000	1	101.2290	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:1:1:	4:	4:4:1:	C-3:C-3:Br-1:H-1:	C-4:	C-4:C-4:O-1:	C(CCO)(CNO)(Br)(H)	Br(CCCH)	C(CBrCH)(CH3)(O)	C(CCO)(CNO)(Br)(H)	Br(CCCH)	C(CBrCH)(CH3)(O)	112.5800	0.000	1	112.5800	0.000	1	112.5800	0.000	1	112.5800	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:3:3:1:	4:	4:3:2:	C-3:N-3:N-3:Br-1:	C-4:	C-4:N-3:N-2:	C(CNN)(NOO)2(Br)	Br(CCNN)	C(CBrNN)(NHH)(NBr)	C(CNN)(NOO)2(Br)	Br(CCNN)	C(CBrNN)(NHH)(NBr)	113.1310	0.000	1	113.1310	0.000	1	113.1310	0.000	1	113.1310	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:Br-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC3)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CC3)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	105.9320	4.163	2	105.9320	17.334	2	107.0520	12.703	4	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:Br-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHN)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]O)(CCHN)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	108.1720	3.970	2	108.1720	15.758	2	107.0520	12.703	4	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(CH3)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[5a]O)(CH3)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	102.1530	0.000	1	102.1530	0.000	1	102.1530	0.000	1	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CBrCH)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CBrCH)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	105.3970	0.000	1	105.3970	0.000	1	106.1803	1.118	3	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHO)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CCHO)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	107.3830	0.000	1	107.3830	0.000	1	106.1803	1.118	3	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)(CH3)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	105.7610	0.000	1	105.7610	0.000	1	106.1803	1.118	3	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(CCHH)(Br)(H)	Br(CCCH)	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	C(CN[5]O)(CCHH)(Br)(H)	Br(CCCH)	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	105.2770	0.000	1	105.2770	0.000	1	106.1980	1.696	2	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(Br)(H)	Br(CCCH)	C(N[5]C[5]2)(CBrCH)(O)	C(CN[5]O)(CH3)(Br)(H)	Br(CCCH)	C(N[5]C[5]2)(CBrCH)(O)	107.1190	0.000	1	107.1190	0.000	1	106.1980	1.696	2	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(CCHH)(Br)(H)	Br(CCCH)	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CCHH)(Br)(H)	Br(CCCH)	C(N[6]C[6,6]C[6])(CBrCH)(O)	102.6560	0.000	1	102.6560	0.000	1	105.5235	16.445	2	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:Br-1:H-1:	C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(CH3)(Br)(H)	Br(CCCH)	C(N[6]C[6,6]C[6])(CBrCH)(O)	C(CN[6]O)(CH3)(Br)(H)	Br(CCCH)	C(N[6]C[6,6]C[6])(CBrCH)(O)	108.3910	0.000	1	108.3910	0.000	1	105.5235	16.445	2	106.0288	7.121	12	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:1:1:	4:	4:4:1:	C-3:C-4:Br-1:H-1:	C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(CCCH)(Br)(H)	Br(CCCH)	C(C[5]C[5]2H)(CBrCH)(O)	C(CC[5]O)(CCCH)(Br)(H)	Br(CCCH)	C(C[5]C[5]2H)(CBrCH)(O)	101.7970	0.266	2	101.7970	0.071	2	101.7970	0.071	2	101.7970	0.071	2	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	3:4:4:1:	4:	3:4:1:	C-3:C-4:C-4:Br-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)2(Br)	Br(CC3)	C(C[6a]C[6a]2)(CBrCC)(O)	C(CC[6a]O)(CH3)2(Br)	Br(CC3)	C(C[6a]C[6a]2)(CBrCC)(O)	105.9220	0.000	1	105.9220	0.000	1	105.9220	0.000	1	105.9220	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	2:4:1:	C-4:C-3:Br-1:H-1:	C-4:	S-2:C-4:O-1:	C(CCHN)(COS)(Br)(H)	Br(CCCH)	C(SC[6a])(CBrCH)(O)	C(CCHN)(COS)(Br)(H)	Br(CCCH)	C(SC[6a])(CBrCH)(O)	113.6890	0.000	1	113.6890	0.000	1	113.6890	0.000	1	113.6890	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:Br-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CC[6a]HO)(CC[6a]O)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	108.3025	2.982	2	108.3025	8.892	2	108.0307	10.353	4	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:Br-1:	C-4:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	C(CN[5a]HH)(CC[6a]O)(Br)2	Br(CBrCC)	C(C[6a]C[6a]2)(CBr2C)(O)	107.7590	4.677	2	107.7590	21.872	2	108.0307	10.353	4	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	103.5760	0.040	2	103.5760	0.002	2	103.6748	2.066	4	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	102.0190	0.000	1	102.0190	0.000	1	103.6748	2.066	4	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[5a]-3:C-4:O-1:	C(CC[6a]HO)(CC[5a]O)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	Br(CCCH)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	105.5280	0.000	1	105.5280	0.000	1	103.6748	2.066	4	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	105.3150	0.000	1	105.3150	0.000	1	104.2246	0.942	26	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	103.8167	0.864	15	103.8167	0.746	15	104.2246	0.942	26	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	103.7160	0.000	1	103.7160	0.000	1	104.2246	0.942	26	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]HO)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	104.9187	0.883	7	104.9187	0.781	7	104.2246	0.942	26	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	103.8970	0.000	1	103.8970	0.000	1	104.2246	0.942	26	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CN[5a]HH)(CC[6a]O)(Br)(H)	Br(CCCH)	C(C[6a]C[6a]2)(CBrCH)(O)	105.2290	0.000	1	105.2290	0.000	1	104.2246	0.942	26	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	N-3:C-4:O-1:	C(CC[6a]BrH)(CNO)(Br)(H)	Br(CCCH)	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]BrH)(CNO)(Br)(H)	Br(CCCH)	C(NC[6a]C)(CBrCH)(O)	105.0590	0.000	1	105.0590	0.000	1	105.9360	1.538	2	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:Br-1:H-1:	C-4:	N-3:C-4:O-1:	C(CC[6a]HH)(CNO)(Br)(H)	Br(CCCH)	C(NC[6a]C)(CBrCH)(O)	C(CC[6a]HH)(CNO)(Br)(H)	Br(CCCH)	C(NC[6a]C)(CBrCH)(O)	106.8130	0.000	1	106.8130	0.000	1	105.9360	1.538	2	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C[5]-4:C-3:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	Br(CC[5]CH)	C(C[6a]C[6a]2)(CC[5]BrH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	Br(CC[5]CH)	C(C[6a]C[6a]2)(CC[5]BrH)(O)	105.3390	0.000	1	105.3390	0.000	1	105.3390	0.000	1	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	3:4:1:	C[6]-4:C-3:Br-1:H-1:	C-4:	C[5a]-3:C-4:O-1:	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	Br(CC[6]CH)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	Br(CC[6]CH)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	104.9105	0.961	2	104.9105	0.923	2	104.9105	0.923	2	104.7101	3.192	39	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:1:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:O-1:O-1:	C(CCHH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(O)2	C(CCHH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(O)2	105.8253	0.242	3	105.8253	0.059	3	105.8253	0.059	3	105.8253	0.059	3	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Br-1:F-1:	C-4:	C-4:O-2:O-1:	C(CC[5]HO)(COO)(Br)(F)	Br(CCCF)	C(CBrCF)(OC)(O)	C(CC[5]HO)(COO)(Br)(F)	Br(CCCF)	C(CBrCF)(OC)(O)	104.3410	0.000	1	104.3410	0.000	1	104.3410	0.000	1	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(CBrCH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OH)(O)	C(CBrCH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OH)(O)	107.1917	0.708	4	107.1917	0.501	4	105.2779	7.724	11	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(CCHH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OC)(O)	100.4311	2.038	2	100.4311	4.152	2	105.2779	7.724	11	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(CCHH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OH)(O)	C(CCHH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OH)(O)	105.7117	1.763	3	105.7117	3.110	3	105.2779	7.724	11	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(CC[6a]BrH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OSn)(O)	C(CC[6a]BrH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OSn)(O)	104.4430	0.000	1	104.4430	0.000	1	105.2779	7.724	11	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(CH3)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OC[6])(O)	C(CH3)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(OC[6])(O)	106.8500	0.000	1	106.8500	0.000	1	105.2779	7.724	11	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C[5]-4:C-3:Br-1:H-1:	C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(OC)(O)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(OC)(O)	111.8640	0.000	1	111.8640	0.000	1	111.8640	0.000	1	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:1:	C[5]-4:C-3:Br-1:H-1:	C-4:	C-4:S-2:O-1:	C(C[5]C[5]O[5]H)(COS)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(SC[6a])(O)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(SC[6a])(O)	105.3510	0.000	1	105.3510	0.000	1	105.3510	0.000	1	105.6867	9.166	14	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:2:	C-4:C-3:Br-1:H-1:	C-4:	C-4:N-2:O-2:	C(CCHN)(CNO)(Br)(H)	Br(CCCH)	C(CBrCH)(NS)(OC)	C(CCHN)(CNO)(Br)(H)	Br(CCCH)	C(CBrCH)(NS)(OC)	104.4670	0.000	1	104.4670	0.000	1	104.4670	0.000	1	105.4375	1.884	2	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:2:2:	C[3]-4:C-3:Br-1:H-1:	C-4:	C-4:N-2:O-2:	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	Br(CC[3]CH)	C(CC[3]BrH)(NS)(OC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	Br(CC[3]CH)	C(CC[3]BrH)(NS)(OC)	106.4080	0.000	1	106.4080	0.000	1	106.4080	0.000	1	105.4375	1.884	2	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-3:H-1:	C(CBrCH)(CCH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCC)(H)	C(CBrCH)(CCH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCC)(H)	109.2790	0.000	1	109.2790	0.000	1	107.4765	2.499	4	106.7817	5.423	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6]HN)(CCH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCH)(H)	C(CC[6]HN)(CCH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCH)(H)	106.1505	0.104	2	106.1505	0.011	2	107.4765	2.499	4	106.7817	5.423	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CCH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCC)(H)	C(CH3)(CCH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCC)(H)	108.3260	0.000	1	108.3260	0.000	1	107.4765	2.499	4	106.7817	5.423	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-3:O-1:	C(CC[6a]BrH)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)(COO)(O)	C(CC[6a]BrH)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)(COO)(O)	102.7630	0.000	1	102.7630	0.000	1	102.7630	0.000	1	106.7817	5.423	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:N-3:O-1:	C(CN[6]HH)(CNO)(Br)(H)	Br(CCCH)	C(CBrCH)(NHH)(O)	C(CN[6]HH)(CNO)(Br)(H)	Br(CCCH)	C(CBrCH)(NHH)(O)	108.0210	0.000	1	108.0210	0.000	1	108.0210	0.000	1	106.7817	5.423	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-4:O-1:	C(CBrCH)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)(CCHH)(O)	C(CBrCH)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)(CCHH)(O)	106.8150	0.000	1	106.8150	0.000	1	104.4889	2.242	8	104.6158	2.127	10	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-4:O-1:	C(CC3)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)2(O)	C(CC3)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)2(O)	103.9930	1.132	4	103.9930	1.281	4	104.4889	2.242	8	104.6158	2.127	10	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-4:O-1:	C(CCCH)(CCO)(Br)(H)	Br(CCCH)	C(CC[5]HH)(CBrCH)(O)	C(CCCH)(CCO)(Br)(H)	Br(CCCH)	C(CC[5]HH)(CBrCH)(O)	103.5810	1.280	2	103.5810	1.638	2	104.4889	2.242	8	104.6158	2.127	10	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:Br-1:H-1:	C-4:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)(CC3)(O)	C(CC[6a]HH)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)(CC3)(O)	105.9620	0.000	1	105.9620	0.000	1	104.4889	2.242	8	104.6158	2.127	10	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:3:1:1:	4:	4:4:1:	C[5]-4:C-3:Br-1:H-1:	C-4:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(CCHH)(O)	105.1235	1.675	2	105.1235	2.806	2	105.1235	2.806	2	104.6158	2.127	10	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	2:4:1:	C-4:C-4:C-3:Br-1:	C-4:	O-2:C-4:O-1:	C(CH3)2(COO)(Br)	Br(CC3)	C(OC[6a])(CBrCC)(O)	C(CH3)2(COO)(Br)	Br(CC3)	C(OC[6a])(CBrCC)(O)	102.0940	1.086	2	102.0940	1.180	2	102.0940	1.180	2	102.0940	1.180	2	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	3:4:1:	C-4:C-4:C-3:Br-1:	C-4:	N-3:C-4:O-1:	C(CH3)2(CNO)(Br)	Br(CC3)	C(NC[6a]H)(CBrCC)(O)	C(CH3)2(CNO)(Br)	Br(CC3)	C(NC[6a]H)(CBrCC)(O)	107.2734	4.000	5	107.2734	16.001	5	107.2734	16.001	5	107.2734	16.001	5	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:	C-4:O-2:O-1:	C(CCCO)(CH3)(COO)(Br)	Br(CC3)	C(CBrCC)(OH)(O)	C(CCCO)(CH3)(COO)(Br)	Br(CC3)	C(CBrCC)(OH)(O)	107.3060	3.782	2	107.3060	14.301	2	104.5767	8.886	6	104.5767	8.886	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:	C-4:O-2:O-1:	C(CCHO)(CH3)(COO)(Br)	Br(CC3)	C(CBrCC)(OC)(O)	C(CCHO)(CH3)(COO)(Br)	Br(CC3)	C(CBrCC)(OC)(O)	105.5550	0.000	1	105.5550	0.000	1	104.5767	8.886	6	104.5767	8.886	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	4:2:1:	C-4:C-4:C-3:Br-1:	C-4:	C-4:O-2:O-1:	C(CH3)2(COO)(Br)	Br(CC3)	C(CBrCC)(OC)(O)	C(CH3)2(COO)(Br)	Br(CC3)	C(CBrCC)(OC)(O)	102.4310	0.480	3	102.4310	0.230	3	104.5767	8.886	6	104.5767	8.886	6	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	4:3:1:	C-4:C-4:C-3:Br-1:	C-4:	C-4:N-3:O-1:	C(CBrCH)(CH3)(CNO)(Br)	Br(CC3)	C(CBrCC)(NCH)(O)	C(CBrCH)(CH3)(CNO)(Br)	Br(CC3)	C(CBrCC)(NCH)(O)	105.0480	0.000	1	105.0480	0.000	1	106.4657	10.396	4	106.4657	10.396	4	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	4:3:1:	C-4:C-4:C-3:Br-1:	C-4:	C-4:N-3:O-1:	C(CH3)2(CNO)(Br)	Br(CC3)	C(CBrCC)(NCC)(O)	C(CH3)2(CNO)(Br)	Br(CC3)	C(CBrCC)(NCC)(O)	106.7400	0.000	1	106.7400	0.000	1	106.4657	10.396	4	106.4657	10.396	4	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	4:3:1:	C-4:C-4:C-3:Br-1:	C-4:	C-4:N-3:O-1:	C(CH3)2(CNO)(Br)	Br(CC3)	C(CBrCC)(NCH)(O)	C(CH3)2(CNO)(Br)	Br(CC3)	C(CBrCC)(NCH)(O)	107.0375	5.334	2	107.0375	28.448	2	106.4657	10.396	4	106.4657	10.396	4	108.4884	13.768	263	108.4884	13.768	263
490	924	930	0:SP3_SP-NON_SP2	C	Br	C	4:4:3:1:	4:	4:4:1:	C-4:C-4:C-3:Br-1:	C-4:	C-4:C-4:O-1:	C(CHOO)(CH3)(CCO)(Br)	Br(CC3)	C(CBrCC)(CH3)(O)	C(CHOO)(CH3)(CCO)(Br)	Br(CC3)	C(CBrCC)(CH3)(O)	105.0000	0.000	1	105.0000	0.000	1	105.0000	0.000	1	105.0000	0.000	1	108.4884	13.768	263	108.4884	13.768	263
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	1:1:1:1:	4:	4:	Br-1:Br-1:Br-1:H-1:	C-4:	C-4:	C(Br)3(H)	Br(CBr2H)	H(CBr3)	C(Br)3(H)	Br(CBr2H)	H(CBr3)	107.6468	1.690	42	107.6468	2.855	42	107.6468	2.855	42	107.8295	2.833	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	1:1:1:1:	4:	4:	Br-1:Br-1:H-1:H-1:	C-4:	C-4:	C(Br)2(H)2	Br(CBrHH)	H(CBr2H)	C(Br)2(H)2	Br(CBrHH)	H(CBr2H)	109.1960	0.051	2	109.1960	0.003	2	109.1960	0.003	2	107.8295	2.833	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	1:1:1:1:	4:	4:	Br-1:H-1:H-1:H-1:	C-4:	C-4:	C(Br)(H)3	Br(CH3)	H(CBrHH)	C(Br)(H)3	Br(CH3)	H(CBrHH)	109.4767	0.034	3	109.4767	0.001	3	109.4767	0.001	3	107.8295	2.833	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	2:1:1:1:	4:	4:	C-2:Br-1:H-1:H-1:	C-4:	C-4:	C(CC)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1523	0.064	3	109.1523	0.004	3	109.1523	0.004	3	109.1523	0.004	3	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(CC[6a]O)(Br)2(H)	Br(CBrCH)	H(CBr2C)	C(CC[6a]O)(Br)2(H)	Br(CBrCH)	H(CBr2C)	106.9277	7.031	8	106.9277	49.442	8	107.7059	30.077	13	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(CNO)(Br)2(H)	Br(CBrCH)	H(CBr2C)	C(CNO)(Br)2(H)	Br(CBrCH)	H(CBr2C)	109.6000	0.017	2	109.6000	0.000	2	107.7059	30.077	13	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(COO)(Br)2(H)	Br(CBrCH)	H(CBr2C)	C(COO)(Br)2(H)	Br(CBrCH)	H(CBr2C)	108.5183	0.646	3	108.5183	0.417	3	107.7059	30.077	13	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CCC)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCC)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1968	0.172	19	109.1968	0.030	19	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CCH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.4437	0.332	6	109.4437	0.110	6	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CCO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCO)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1888	0.045	6	109.1888	0.002	6	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[3x6]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[3x6]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.4690	0.108	4	109.4690	0.012	4	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[5]C)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[5]C)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1647	0.103	4	109.1647	0.011	4	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[5]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[5]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1415	0.022	2	109.1415	0.000	2	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[5a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[5a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1680	0.095	7	109.1680	0.009	7	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.2855	0.005	2	109.2855	0.000	2	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]C)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]C)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.4894	0.130	13	109.4894	0.017	13	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.7167	0.925	26	108.7167	0.856	26	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CNO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CNO)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.7365	0.440	11	109.7365	0.194	11	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[5a]C)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[5a]C)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1190	0.048	2	109.1190	0.002	2	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[5a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[5a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1190	0.000	1	109.1190	0.000	1	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[6]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[6]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.8420	0.128	3	109.8420	0.016	3	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C-3:Br-1:H-1:H-1:	C-4:	C-4:	C(COO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(COO)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.5748	0.963	18	108.5748	0.928	18	109.1163	0.480	124	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[3]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[3]C[3]2)(Br)(H)2	Br(CC[3]HH)	H(CC[3]BrH)	C(C[3]C[3]2)(Br)(H)2	Br(CC[3]HH)	H(CC[3]BrH)	109.5860	0.038	2	109.5860	0.001	2	109.5860	0.001	2	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5,6a]C[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	108.5405	0.074	2	108.5405	0.006	2	109.2692	0.213	9	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]2)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]2)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.4718	0.258	6	109.4718	0.067	6	109.2692	0.213	9	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]S[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]S[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.5110	0.000	1	109.5110	0.000	1	109.2692	0.213	9	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	Br(CC[5a]BrH)	H(CC[5a]Br2)	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	Br(CC[5a]BrH)	H(CC[5a]Br2)	107.6885	0.025	2	107.6885	0.001	2	107.7692	0.010	4	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)2(H)	Br(CC[5a]BrH)	H(CC[5a]Br2)	C(C[5a]C[5a]N[5a])(Br)2(H)	Br(CC[5a]BrH)	H(CC[5a]Br2)	107.8500	0.057	2	107.8500	0.003	2	107.7692	0.010	4	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	109.4613	0.173	4	109.4613	0.030	4	109.3695	0.046	24	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	C(C[5a]C[5a]N[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	109.3837	0.227	12	109.3837	0.051	12	109.3695	0.046	24	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]O[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	C(C[5a]C[5a]O[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	109.2232	0.280	4	109.2232	0.078	4	109.3695	0.046	24	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]S[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	C(C[5a]C[5a]S[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	109.4925	0.018	2	109.4925	0.000	2	109.3695	0.046	24	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[5a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5a]N[5a]O[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	C(C[5a]N[5a]O[5a])(Br)(H)2	Br(CC[5a]HH)	H(CC[5a]BrH)	109.2705	0.023	2	109.2705	0.001	2	109.3695	0.046	24	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]2)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]2)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	107.7005	4.063	12	107.7005	16.505	12	109.2066	4.907	46	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6])(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]N[6])(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	109.7381	0.273	34	109.7381	0.074	34	109.2066	4.907	46	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	C(C[6a]C[5a,6a]C[6a])(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	108.9505	0.948	4	108.9505	0.898	4	107.6819	1.284	37	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	C(C[6a]C[6a]2)(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	107.3267	1.171	24	107.3267	1.372	24	107.6819	1.284	37	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	C(C[6a]C[6a]N[6a])(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	108.0240	0.431	7	108.0240	0.186	7	107.6819	1.284	37	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]O[6a])(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	C(C[6a]C[6a]O[6a])(Br)2(H)	Br(CC[6a]BrH)	H(CC[6a]Br2)	108.2100	0.024	2	108.2100	0.001	2	107.6819	1.284	37	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	C(C[6a]C[5a,6a]C[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	108.4150	0.229	3	108.4150	0.053	3	109.0301	6.745	328	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6a]C[6,6a]C[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	C(C[6a]C[6,6a]C[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	100.9055	1.138	2	100.9055	1.294	2	109.0301	6.745	328	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	109.4020	0.364	22	109.4020	0.133	22	109.0301	6.745	328	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	109.0168	2.729	277	109.0168	7.446	277	109.0301	6.745	328	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:1:1:1:	4:	4:	C[6a]-3:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	C(C[6a]C[6a]N[6a])(Br)(H)2	Br(CC[6a]HH)	H(CC[6a]BrH)	109.5958	0.312	24	109.5958	0.097	24	109.0301	6.745	328	108.9587	5.111	587	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:2:1:1:	4:	4:	C[6a]-3:O-2:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(OH)(Br)(H)	Br(CC[6a]HO)	H(CC[6a]BrO)	C(C[6a]C[6a]N[6a])(OH)(Br)(H)	Br(CC[6a]HO)	H(CC[6a]BrO)	102.0910	0.000	1	102.0910	0.000	1	102.0910	0.000	1	102.0910	0.000	1	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:3:1:1:	4:	4:	C-3:C-3:Br-1:H-1:	C-4:	C-4:	C(CCO)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCO)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.0710	0.000	1	109.0710	0.000	1	109.7730	0.410	3	108.9284	0.753	8	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:3:1:1:	4:	4:	C-3:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]O)2(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]O)2(Br)(H)	Br(CCCH)	H(CBrCC)	110.1240	0.283	2	110.1240	0.080	2	109.7730	0.410	3	108.9284	0.753	8	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:3:1:1:	4:	4:	C[6]-3:C-3:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	C(C[6]C[6]N[6])(CC[6a]O)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	108.3490	0.000	1	108.3490	0.000	1	108.3490	0.000	1	108.9284	0.753	8	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:3:1:1:	4:	4:	C[6a]-3:C-3:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCO)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CCO)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.8110	0.000	1	108.8110	0.000	1	108.5985	0.090	2	108.9284	0.753	8	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:3:1:1:	4:	4:	C[6a]-3:C-3:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(COO)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(COO)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.3860	0.000	1	108.3860	0.000	1	108.5985	0.090	2	108.9284	0.753	8	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)2(Br)(H)	Br(CC[6a]2H)	H(CC[6a]2Br)	C(C[6a]C[6a]2)2(Br)(H)	Br(CC[6a]2H)	H(CC[6a]2Br)	107.6360	0.000	1	107.6360	0.000	1	107.6360	0.000	1	108.9284	0.753	8	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:3:1:1:	4:	4:	N[5a]-3:C-3:Br-1:H-1:	C-4:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	Br(CN[5a]CH)	H(CN[5a]BrC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(Br)(H)	Br(CN[5a]CH)	H(CN[5a]BrC)	108.9260	0.000	1	108.9260	0.000	1	108.9260	0.000	1	108.9284	0.753	8	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[5]O)(CCCH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[5]O)(CCCH)(Br)(H)	Br(CCCH)	H(CBrCC)	109.9795	1.602	2	109.9795	2.565	2	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[5a]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[5a]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	109.5060	0.000	1	109.5060	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]O)(CBrCH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]O)(CBrCH)(Br)(H)	Br(CCCH)	H(CBrCC)	109.4810	0.000	1	109.4810	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]O)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]O)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.2720	0.000	1	109.2720	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	109.1840	0.000	1	109.1840	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CN[5]O)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CN[5]O)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	108.9620	0.000	1	108.9620	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CN[5]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CN[5]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	108.5360	0.000	1	108.5360	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CN[6]O)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CN[6]O)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	110.6740	0.000	1	110.6740	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C-3:C-4:Br-1:H-1:	C-4:	C-4:	C(CN[6]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CN[6]O)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	110.0410	0.000	1	110.0410	0.000	1	109.5615	0.670	10	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[5a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	Br(CC[5a]CH)	H(CC[5a]BrC)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	Br(CC[5a]CH)	H(CC[5a]BrC)	108.8390	0.000	1	108.8390	0.000	1	108.7975	0.003	2	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[5a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	Br(CC[5a]CH)	H(CC[5a]BrC)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	Br(CC[5a]CH)	H(CC[5a]BrC)	108.7560	0.000	1	108.7560	0.000	1	108.7975	0.003	2	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.5867	0.986	22	108.5867	0.973	22	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCCO)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	107.4010	0.160	2	107.4010	0.026	2	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCHH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CCHH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.3845	0.691	2	108.3845	0.477	2	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCHN)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CCHN)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.1420	0.000	1	108.1420	0.000	1	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.4450	0.000	1	108.4450	0.000	1	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.0090	0.000	1	108.0090	0.000	1	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CClCH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.6973	0.063	3	108.6973	0.004	3	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CH3)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	C(C[6a]C[6a]2)(CH3)(Br)(H)	Br(CC[6a]CH)	H(CC[6a]BrC)	108.3005	0.032	2	108.3005	0.001	2	108.4638	0.730	34	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	3:4:1:1:	4:	4:	C[6a]-3:C[5]-4:Br-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	107.5990	0.000	1	107.5990	0.000	1	107.5990	0.000	1	108.6931	0.884	47	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:Br-1:H-1:	C-4:	C-4:	C(CC[5]HH)(Br)2(H)	Br(CBrCH)	H(CBr2C)	C(CC[5]HH)(Br)2(H)	Br(CBrCH)	H(CBr2C)	108.5835	0.005	2	108.5835	0.000	2	108.5835	0.000	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CBrCH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CBrCH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.4846	0.246	7	109.4846	0.060	7	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC3)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC3)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.6207	0.314	27	108.6207	0.099	27	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CCCO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCCO)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.7903	0.174	6	108.7903	0.030	6	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CCFF)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCFF)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.2405	0.021	2	109.2405	0.000	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CCHH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCHH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1484	0.824	169	109.1484	0.679	169	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CCHN)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCHN)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.4026	0.149	9	109.4026	0.022	9	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CCHO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CCHO)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.5652	2.038	13	108.5652	4.153	13	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[3,5,6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[3,5,6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.0731	0.124	9	109.0731	0.015	9	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[5,5]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[5,5]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.2855	0.141	6	109.2855	0.020	6	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[5]BrC)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[5]BrC)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.4220	0.008	2	108.4220	0.000	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[5a]C[6a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[5a]C[6a]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.0450	0.058	2	109.0450	0.003	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6]BrH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6]BrH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.6575	0.008	2	109.6575	0.000	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1510	0.054	2	109.1510	0.003	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]Br2)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]Br2)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.5170	0.000	1	109.5170	0.000	1	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]CC)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]CC)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.0755	0.342	4	109.0755	0.117	4	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]CO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]CO)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1300	0.143	11	109.1300	0.020	11	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]C[5]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]C[5]O)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.8020	0.000	1	108.8020	0.000	1	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]HN)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.3913	0.231	6	109.3913	0.054	6	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]HO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]HO)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.1860	0.006	2	109.1860	0.000	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]N[5]H)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]N[5]H)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.2915	0.025	2	109.2915	0.001	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]OO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CC[6a]OO)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.2920	0.024	2	109.2920	0.001	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CClCC)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CClCC)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.3727	0.065	6	109.3727	0.004	6	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CHHN)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CHHN)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.4039	0.929	41	109.4039	0.863	41	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CHHO)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CHHO)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.7775	2.423	50	108.7775	5.869	50	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CHHS)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CHHS)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.5399	2.078	8	108.5399	4.317	8	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[3x6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[3x6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	110.2797	0.061	12	110.2797	0.004	12	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[5]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[5]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.5252	2.231	13	108.5252	4.978	13	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[5a]CC)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[5a]CC)(Br)(H)2	Br(CCHH)	H(CBrCH)	108.7950	0.000	1	108.7950	0.000	1	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[5a]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[5a]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.3709	0.365	10	109.3709	0.133	10	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CN[6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CN[6]HH)(Br)(H)2	Br(CCHH)	H(CBrCH)	109.7455	0.013	2	109.7455	0.000	2	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C-4:Br-1:H-1:H-1:	C-4:	C-4:	C(CPdCC)(Br)(H)2	Br(CCHH)	H(CBrCH)	C(CPdCC)(Br)(H)2	Br(CCHH)	H(CBrCH)	110.1046	0.616	9	110.1046	0.380	9	109.1199	1.476	437	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[3,6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[3,6]C[3,6]C[6]O[3])(Br)(H)2	Br(CC[3,6]HH)	H(CC[3,6]BrH)	C(C[3,6]C[3,6]C[6]O[3])(Br)(H)2	Br(CC[3,6]HH)	H(CC[3,6]BrH)	109.4605	0.019	2	109.4605	0.000	2	109.4605	0.000	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[3x6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[3x6]C[5,6,6]C[6,6]2)(Br)(H)2	Br(CC[3x6]HH)	H(CC[3x6]BrH)	C(C[3x6]C[5,6,6]C[6,6]2)(Br)(H)2	Br(CC[3x6]HH)	H(CC[3x6]BrH)	109.1150	0.035	2	109.1150	0.001	2	109.1150	0.001	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[4]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[4]C[4,5]C[4]H)(Br)(H)2	Br(CC[4]HH)	H(CC[4]BrH)	C(C[4]C[4,5]C[4]H)(Br)(H)2	Br(CC[4]HH)	H(CC[4]BrH)	109.4375	0.053	2	109.4375	0.003	2	109.4097	0.023	9	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[4]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[4]C[4]2C)(Br)(H)2	Br(CC[4]HH)	H(CC[4]BrH)	C(C[4]C[4]2C)(Br)(H)2	Br(CC[4]HH)	H(CC[4]BrH)	109.3067	0.127	4	109.3067	0.016	4	109.4097	0.023	9	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[4]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[4]C[4]2H)(Br)(H)2	Br(CC[4]HH)	H(CC[4]BrH)	C(C[4]C[4]2H)(Br)(H)2	Br(CC[4]HH)	H(CC[4]BrH)	109.5283	0.146	3	109.5283	0.021	3	109.4097	0.023	9	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5,5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5,5]C[5,5,6]2C)(Br)(H)2	Br(CC[5,5]HH)	H(CC[5,5]BrH)	C(C[5,5]C[5,5,6]2C)(Br)(H)2	Br(CC[5,5]HH)	H(CC[5,5]BrH)	109.0780	0.000	1	109.0780	0.000	1	109.0780	0.000	1	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5,6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	Br(CC[5,6]HH)	H(CC[5,6]BrH)	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	Br(CC[5,6]HH)	H(CC[5,6]BrH)	109.1928	0.199	4	109.1928	0.040	4	109.1928	0.040	4	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:Br-1:H-1:	C-4:	C-4:	C(C[5]N[5,6]C[6a]C[5])(Br)2(H)	Br(CC[5]BrH)	H(CC[5]Br2)	C(C[5]N[5,6]C[6a]C[5])(Br)2(H)	Br(CC[5]BrH)	H(CC[5]Br2)	107.3195	0.019	2	107.3195	0.000	2	107.3195	0.000	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5,6]O[5]C)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5,6]O[5]C)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.1785	0.021	2	109.1785	0.000	2	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]2Br)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]2Br)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	108.9565	0.012	2	108.9565	0.000	2	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]2H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]2H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	108.8990	0.014	4	108.8990	0.000	4	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]2Re)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]2Re)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.9220	0.006	2	109.9220	0.000	2	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]N[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	108.5504	1.171	9	108.5504	1.370	9	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]O)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]N[5]O)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.3770	0.033	2	109.3770	0.001	2	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]C)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]O[5]C)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.0785	0.327	6	109.0785	0.107	6	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]O[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.4958	0.194	16	109.4958	0.037	16	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]O)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]O[5]O)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.1505	0.061	4	109.1505	0.004	4	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[5]S[5]O)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[5]S[5]O)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.0790	0.007	2	109.0790	0.000	2	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[6a]C[5]N[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	108.9928	0.005	4	108.9928	0.000	4	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[6a]C[5]O[5])(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	108.9320	0.248	4	108.9320	0.062	4	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[6a]O[5]2)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]C[6a]O[5]2)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	108.8435	0.201	6	108.8435	0.041	6	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]N[5,6]C[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]N[5,6]C[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	110.1640	0.048	2	110.1640	0.002	2	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[5]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[5]Se[5]C[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	C(C[5]Se[5]C[5]H)(Br)(H)2	Br(CC[5]HH)	H(CC[5]BrH)	109.4215	0.012	2	109.4215	0.000	2	109.1420	0.338	67	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6,6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6,6]C[6,6]O[6]2)(Br)(H)2	Br(CC[6,6]HH)	H(CC[6,6]BrH)	C(C[6,6]C[6,6]O[6]2)(Br)(H)2	Br(CC[6,6]HH)	H(CC[6,6]BrH)	108.9115	0.036	2	108.9115	0.001	2	108.9115	0.001	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[5,6,6]C[6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[5,6,6]C[6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	108.8870	0.031	2	108.8870	0.001	2	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[5a]O[6]2)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[5a]O[6]2)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	109.2110	0.006	2	109.2110	0.000	2	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6,6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6,6a]C[6,6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	109.0280	0.054	2	109.0280	0.003	2	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6]C)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6,6a]C[6]C)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	109.3140	0.000	1	109.3140	0.000	1	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]2Br)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]2Br)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	108.4355	0.090	2	108.4355	0.008	2	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]2Cr)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]2Cr)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	109.9075	0.048	4	109.9075	0.002	4	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]2H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]2H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	108.7554	0.103	5	108.7554	0.011	5	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]2N)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]2N)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	108.9900	0.051	2	108.9900	0.003	2	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]N[6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	109.3908	0.153	12	109.3908	0.023	12	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]O[6]C)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]O[6]C)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	108.9010	0.016	2	108.9010	0.000	2	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	C[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]O[6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	C(C[6]C[6]O[6]H)(Br)(H)2	Br(CC[6]HH)	H(CC[6]BrH)	109.2170	0.157	4	109.2170	0.025	4	109.1890	0.149	38	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	N-4:Br-1:H-1:H-1:	C-4:	C-4:	C(NC3)(Br)(H)2	Br(CHHN)	H(CBrHN)	C(NC3)(Br)(H)2	Br(CHHN)	H(CBrHN)	108.5232	1.021	9	108.5232	1.043	9	108.5232	1.043	9	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	N[3x6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(N[3x6]C[6,6]3)(Br)(H)2	Br(CN[3x6]HH)	H(CN[3x6]BrH)	C(N[3x6]C[6,6]3)(Br)(H)2	Br(CN[3x6]HH)	H(CN[3x6]BrH)	108.8475	0.039	2	108.8475	0.002	2	108.8475	0.002	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	P-4:Br-1:H-1:H-1:	C-4:	C-4:	C(PC[5a]BC)(Br)(H)2	Br(CHHP)	H(CBrHP)	C(PC[5a]BC)(Br)(H)2	Br(CHHP)	H(CBrHP)	109.4390	0.000	1	109.4390	0.000	1	109.4390	0.000	1	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	P[6]-4:Br-1:H-1:H-1:	C-4:	C-4:	C(P[6]C[6a]N[6]2)(Br)(H)2	Br(CP[6]HH)	H(CP[6]BrH)	C(P[6]C[6a]N[6]2)(Br)(H)2	Br(CP[6]HH)	H(CP[6]BrH)	109.0378	0.369	10	109.0378	0.136	10	109.0378	0.136	10	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	S-4:Br-1:Br-1:H-1:	C-4:	C-4:	C(SC[6a]OO)(Br)2(H)	Br(CBrHS)	H(CBr2S)	C(SC[6a]OO)(Br)2(H)	Br(CBrHS)	H(CBr2S)	108.4810	0.028	2	108.4810	0.001	2	108.4810	0.001	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:1:1:1:	4:	4:	Si-4:Br-1:H-1:H-1:	C-4:	C-4:	C(SiSi2C)(Br)(H)2	Br(CSiHH)	H(CBrSiH)	C(SiSi2C)(Br)(H)2	Br(CSiHH)	H(CBrSiH)	105.0775	0.634	2	105.0775	0.402	2	105.0775	0.402	2	109.0975	1.230	592	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:2:1:1:	4:	4:	C[5]-4:C-2:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(CC)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]O[5]H)(CC)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CBrCH)(CCH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)(CCH)(Br)(H)	Br(CCCH)	H(CBrCC)	109.5660	0.000	1	109.5660	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CBrCH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.0830	0.000	1	109.0830	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CBrCH)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.5923	0.210	4	109.5923	0.044	4	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC3)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC3)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	104.6755	3.377	4	104.6755	11.406	4	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CCCH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCCH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.2705	0.945	2	109.2705	0.894	2	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CCHH)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHH)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.5669	1.125	8	109.5669	1.265	8	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CCHN)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHN)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	107.7280	0.000	1	107.7280	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CCHN)(COS)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHN)(COS)(Br)(H)	Br(CCCH)	H(CBrCC)	107.1030	0.000	1	107.1030	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	110.4000	0.000	1	110.4000	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6]HN)(CCH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6]HN)(CCH)(Br)(H)	Br(CCCH)	H(CBrCC)	108.9180	0.684	2	108.9180	0.469	2	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]BrH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]BrH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	110.1380	0.000	1	110.1380	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	110.0703	0.607	3	110.0703	0.368	3	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	110.4941	0.282	15	110.4941	0.079	15	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]BrH)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]BrH)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	110.7340	0.000	1	110.7340	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]BrH)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]BrH)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	106.7080	0.000	1	106.7080	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HH)(CCO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.4710	0.000	1	109.4710	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HH)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HH)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	108.7590	0.000	1	108.7590	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	109.6770	0.000	1	109.6770	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HO)(CC[5a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	109.2800	0.000	1	109.2800	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HO)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	109.8547	0.723	7	109.8547	0.522	7	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	110.3560	0.000	1	110.3560	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CH3)(CCH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CH3)(CCH)(Br)(H)	Br(CCCH)	H(CBrCC)	108.4890	0.000	1	108.4890	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CH3)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CH3)(COO)(Br)(H)	Br(CCCH)	H(CBrCC)	110.8810	0.000	1	110.8810	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CN[5a]HH)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CN[5a]HH)(CC[6a]O)(Br)(H)	Br(CCCH)	H(CBrCC)	109.8010	0.000	1	109.8010	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C-4:C-3:Br-1:H-1:	C-4:	C-4:	C(CN[6]HH)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CN[6]HH)(CNO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.0690	0.000	1	109.0690	0.000	1	109.4166	3.015	62	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[3]-4:C-3:Br-1:H-1:	C-4:	C-4:	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	Br(CC[3]CH)	H(CC[3]BrC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	Br(CC[3]CH)	H(CC[3]BrC)	109.2570	0.000	1	109.2570	0.000	1	109.2570	0.000	1	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6a]-3:Br-1:H-1:	C-4:	C-4:	C(C[5,6]C[5,6,6a]C[6]O[5])(C[6a]C[6a]2)(Br)(H)	Br(CC[5,6]C[6a]H)	H(CC[5,6]C[6a]Br)	C(C[5,6]C[5,6,6a]C[6]O[5])(C[6a]C[6a]2)(Br)(H)	Br(CC[5,6]C[6a]H)	H(CC[5,6]C[6a]Br)	107.0850	0.000	1	107.0850	0.000	1	107.0850	0.000	1	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5]-4:C-3:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	108.0150	0.000	1	108.0150	0.000	1	108.8946	0.734	5	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5]-4:C-3:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	108.2180	0.000	1	108.2180	0.000	1	108.8946	0.734	5	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5]-4:C-3:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]2H)(CCO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]2H)(CCO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	109.0290	0.113	2	109.0290	0.013	2	108.8946	0.734	5	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5]-4:C-3:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(COS)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	110.1820	0.000	1	110.1820	0.000	1	108.8946	0.734	5	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	108.1065	0.125	2	108.1065	0.016	2	107.4150	0.342	6	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	107.0690	0.000	1	107.0690	0.000	1	107.4150	0.342	6	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	Br(CC[6a]C[5]H)	H(CC[6a]C[5]Br)	107.0693	0.361	3	107.0693	0.130	3	107.4150	0.342	6	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:3:1:1:	4:	4:	C[6]-4:C-3:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	C(C[6]C[6]O[6]H)(CC[5a]O)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	109.3240	0.346	2	109.3240	0.120	2	109.3240	0.120	2	109.1920	2.838	77	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	B[5,5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	Br(CB[5,5]CH)	H(CB[5,5]BrC)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	Br(CB[5,5]CH)	H(CB[5,5]BrC)	107.8250	0.000	1	107.8250	0.000	1	107.8250	0.000	1	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrCC)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCC)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	107.9470	0.000	1	107.9470	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrCH)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	107.1364	0.853	36	107.1364	0.727	36	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrCH)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	108.8727	0.410	4	108.8727	0.168	4	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrCH)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	107.1785	0.120	2	107.1785	0.014	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrCH)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	107.6260	0.059	2	107.6260	0.004	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrCH)2(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrCH)2(Br)(H)	Br(CCCH)	H(CBrCC)	106.7900	0.520	2	106.7900	0.271	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrHH)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrHH)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	105.6390	2.277	2	105.6390	5.184	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CBrHH)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CBrHH)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	109.1720	0.000	1	109.1720	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CCCO)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCCO)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	104.2794	6.141	3	104.2794	37.707	3	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CCHH)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHH)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	107.3413	1.280	15	107.3413	1.639	15	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CCHH)2(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHH)2(Br)(H)	Br(CCCH)	H(CBrCC)	107.2100	0.977	2	107.2100	0.955	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CCHN)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHN)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	107.8280	0.000	1	107.8280	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CCHN)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHN)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	108.6730	0.000	1	108.6730	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CCHO)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CCHO)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.2210	0.229	2	109.2210	0.052	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[5]CH)(CBrHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[5]CH)(CBrHH)(Br)(H)	Br(CCCH)	H(CBrCC)	106.1700	0.000	1	106.1700	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6]BrH)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6]BrH)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	109.8280	0.000	1	109.8280	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]BrC)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]BrC)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	107.0050	0.000	1	107.0050	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]BrH)(CBrCH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]BrH)(CBrCH)(Br)(H)	Br(CCCH)	H(CBrCC)	107.5670	0.000	1	107.5670	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]CH)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]CH)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	108.2425	0.054	2	108.2425	0.003	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]ClH)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]ClH)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	109.3910	0.000	1	109.3910	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HH)(CCCO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HH)(CCCO)(Br)(H)	Br(CCCH)	H(CBrCC)	107.7283	0.533	3	107.7283	0.284	3	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HH)(CC[5]CO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HH)(CC[5]CO)(Br)(H)	Br(CCCH)	H(CBrCC)	108.2790	0.000	1	108.2790	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HN)(CCHO)(Br)(H)	Br(CCCH)	H(CBrCC)	106.8880	0.724	3	106.8880	0.524	3	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HN)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	109.0175	0.076	2	109.0175	0.006	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HN)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	107.2670	0.268	3	107.2670	0.072	3	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HO)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HO)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	107.0910	0.000	1	107.0910	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CC[6a]HO)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CC[6a]HO)(CHHO)(Br)(H)	Br(CCCH)	H(CBrCC)	107.5373	0.474	3	107.5373	0.225	3	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CClCC)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CClCC)(CCHH)(Br)(H)	Br(CCCH)	H(CBrCC)	108.1020	0.529	2	108.1020	0.280	2	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CClCC)(CClHH)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CClCC)(CClHH)(Br)(H)	Br(CCCH)	H(CBrCC)	108.5220	0.000	1	108.5220	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CClCH)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CClCH)(CHHN)(Br)(H)	Br(CCCH)	H(CBrCC)	106.6690	0.000	1	106.6690	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C-4:C-4:Br-1:H-1:	C-4:	C-4:	C(CN[5]HN)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	C(CN[5]HN)(CH3)(Br)(H)	Br(CCCH)	H(CBrCC)	108.9680	0.000	1	108.9680	0.000	1	107.3999	2.162	102	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]2H)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]2H)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	108.5730	0.000	1	108.5730	0.000	1	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	107.6275	0.114	2	107.6275	0.013	2	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	108.2640	0.309	4	108.2640	0.096	4	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	105.6550	0.000	1	105.6550	0.000	1	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	107.4046	0.331	8	107.4046	0.110	8	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	107.5660	0.000	1	107.5660	0.000	1	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	108.9470	0.000	1	108.9470	0.000	1	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	107.4470	0.000	1	107.4470	0.000	1	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	Br(CC[5]CH)	H(CC[5]BrC)	108.5560	0.000	1	108.5560	0.000	1	107.7146	0.545	20	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[5]-4:C[6]-4:Br-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	Br(CC[5]C[6]H)	H(CC[5]C[6]Br)	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	Br(CC[5]C[6]H)	H(CC[5]C[6]Br)	107.8410	0.000	1	107.8410	0.000	1	107.8410	0.000	1	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	105.9990	0.000	1	105.9990	0.000	1	107.4370	0.650	6	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6,6a]O[6]C)(CCHH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	C(C[6]C[6,6a]O[6]C)(CCHH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	107.5170	0.000	1	107.5170	0.000	1	107.4370	0.650	6	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6]2H)(CBrHH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	C(C[6]C[6]2H)(CBrHH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	108.0350	0.000	1	108.0350	0.000	1	107.4370	0.650	6	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	107.9605	0.433	2	107.9605	0.188	2	107.4370	0.650	6	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	Br(CC[6]CH)	H(CC[6]BrC)	107.1500	0.000	1	107.1500	0.000	1	107.4370	0.650	6	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	C[6]-4:S-4:Br-1:H-1:	C-4:	C-4:	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	Br(CC[6]HS)	H(CC[6]BrS)	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	Br(CC[6]HS)	H(CC[6]BrS)	107.5650	0.000	1	107.5650	0.000	1	107.5650	0.000	1	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	951	0:SP3_SP-NON_SP-NON	C	Br	H	4:4:1:1:	4:	4:	S-4:C-4:Br-1:H-1:	C-4:	C-4:	C(SC[6a]OO)(CCHH)(Br)(H)	Br(CCHS)	H(CBrCS)	C(SC[6a]OO)(CCHH)(Br)(H)	Br(CCHS)	H(CBrCS)	107.8230	0.192	3	107.8230	0.037	3	107.8230	0.037	3	107.4657	1.762	134	108.8433	3.177	1497	108.8433	3.177	1497
490	924	952	0:SP3_SP-NON_SP3	C	Br	S	4:1:1:1:	4:	3:4:1:1:	S-4:Br-1:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(Br)2(H)	Br(CBrHS)	S(C[6a]C[6a]2)(CBr2H)(O)2	C(SC[6a]OO)(Br)2(H)	Br(CBrHS)	S(C[6a]C[6a]2)(CBr2H)(O)2	109.8565	2.372	2	109.8565	5.628	2	109.8565	5.628	2	109.8565	5.628	2	109.7159	2.223	7	109.7159	2.223	7
490	924	952	0:SP3_SP-NON_SP3	C	Br	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	Br(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	Br(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	109.9590	0.000	1	109.9590	0.000	1	109.9590	0.000	1	110.2242	0.425	4	109.7159	2.223	7	109.7159	2.223	7
490	924	952	0:SP3_SP-NON_SP3	C	Br	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(Br)(H)	Br(CCHS)	S(C[6a]C[6a]2)(CBrCH)(O)2	C(SC[6a]OO)(CCHH)(Br)(H)	Br(CCHS)	S(C[6a]C[6a]2)(CBrCH)(O)2	110.3127	0.769	3	110.3127	0.591	3	110.3127	0.591	3	110.2242	0.425	4	109.7159	2.223	7	109.7159	2.223	7
490	924	952	0:SP3_SP-NON_SP3	C	Br	S	4:4:4:1:	4:	3:4:1:1:	S-4:C-4:C-4:Br-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CH3)2(Br)	Br(CCCS)	S(C[6a]C[6a]2)(CBrCC)(O)2	C(SC[6a]OO)(CH3)2(Br)	Br(CCCS)	S(C[6a]C[6a]2)(CBrCC)(O)2	107.4010	0.000	1	107.4010	0.000	1	107.4010	0.000	1	107.4010	0.000	1	109.7159	2.223	7	109.7159	2.223	7
490	924	956	0:SP3_SP-NON_SP2	C	Br	N	3:1:1:1:	4:	4:1:1:	N-3:Br-1:Br-1:Br-1:	C-4:	C-4:O-1:O-1:	C(NOO)(Br)3	Br(CBr2N)	N(CBr3)(O)2	C(NOO)(Br)3	Br(CBr2N)	N(CBr3)(O)2	107.8122	2.453	12	107.8122	6.016	12	107.8122	6.016	12	107.8122	6.016	12	107.8246	5.845	22	107.8246	5.845	22
490	924	956	0:SP3_SP-NON_SP2	C	Br	N	3:3:3:1:	4:	4:1:1:	C-3:N-3:N-3:Br-1:	C-4:	C-4:O-1:O-1:	C(CNN)(NOO)2(Br)	Br(CCNN)	N(CBrCN)(O)2	C(CNN)(NOO)2(Br)	Br(CCNN)	N(CBrCN)(O)2	110.0390	0.470	2	110.0390	0.220	2	110.0390	0.220	2	110.0390	0.220	2	107.8246	5.845	22	107.8246	5.845	22
490	924	956	0:SP3_SP-NON_SP2	C	Br	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:Br-1:Br-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HN)(NOO)(Br)2	Br(CBrCN)	N(CBr2C)(O)2	C(CC[6a]HN)(NOO)(Br)2	Br(CBrCN)	N(CBr2C)(O)2	107.2897	2.514	8	107.2897	6.322	8	107.2897	6.322	8	107.2897	6.322	8	107.8246	5.845	22	107.8246	5.845	22
490	924	983	0:SP3_SP-NON_SP1	C	Br	C	2:1:1:1:	4:	4:2:	C-2:Br-1:H-1:H-1:	C-4:	C-4:C-2:	C(CC)(Br)(H)2	Br(CCHH)	C(CBrHH)(CC)	C(CC)(Br)(H)2	Br(CCHH)	C(CBrHH)(CC)	112.1135	0.216	2	112.1135	0.047	2	112.1135	0.047	2	112.1135	0.047	2	111.3623	1.716	3	111.3623	1.716	3
490	924	983	0:SP3_SP-NON_SP1	C	Br	C	4:2:1:1:	4:	4:2:	C[5]-4:C-2:Br-1:H-1:	C-4:	C-4:C-2:	C(C[5]C[5]O[5]H)(CC)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(CH)	C(C[5]C[5]O[5]H)(CC)(Br)(H)	Br(CC[5]CH)	C(CC[5]BrH)(CH)	109.8600	0.000	1	109.8600	0.000	1	109.8600	0.000	1	109.8600	0.000	1	111.3623	1.716	3	111.3623	1.716	3
490	924	992	0:SP3_SP-NON_SP3	C	Br	P	4:1:1:1:	4:	3:3:4:1:	P-4:Br-1:F-1:F-1:	C-4:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)(Br)(F)2	Br(CFFP)	P(C[6a]C[6a]2)2(CBrFF)(S)	C(PC[6a]2S)(Br)(F)2	Br(CFFP)	P(C[6a]C[6a]2)2(CBrFF)(S)	112.6020	0.000	1	112.6020	0.000	1	112.6020	0.000	1	112.6020	0.000	1	111.8330	1.183	2	111.8330	1.183	2
490	924	992	0:SP3_SP-NON_SP3	C	Br	P	4:1:1:1:	4:	3:4:4:4:	P-4:Br-1:H-1:H-1:	C-4:	C[5a]-3:C-4:B-4:C-4:	C(PC[5a]BC)(Br)(H)2	Br(CHHP)	P(C[5a]C[5a]S[5a])(CBrHH)(BH3)(CC3)	C(PC[5a]BC)(Br)(H)2	Br(CHHP)	P(C[5a]C[5a]S[5a])(CBrHH)(BH3)(CC3)	111.0640	0.000	1	111.0640	0.000	1	111.0640	0.000	1	111.0640	0.000	1	111.8330	1.183	2	111.8330	1.183	2
490	927	930	0:SP3_SP2_SP2	C	B[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	B[6a]-3:C-3:H-1:H-1:	N[6a]-3:N[6a]-3:C-4:	B[5]-3:C-4:C-3:	C(B[6a]N[6a]2)(CB[5]C)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCHH)	C(B[5]O[5]2)(CB[6a]HH)(CC[6a]2)	C(B[6a]N[6a]2)(CB[5]C)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCHH){3|C<3>}	C(B[5]O[5]2)(CB[6a]HH)(CC[6a]2)	111.5030	0.000	1	111.5030	0.000	1	111.5030	0.000	1	111.5030	0.000	1	111.5030	0.000	1	111.5030	0.000	1
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	3:1:1:1:	3:3:4:	4:	B[6a]-3:H-1:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C-4:	C(B[6a]N[5a,6a]C[6a])(H)3	B[6a](N[5a,6a]C[5a,6a]B[5a])(C[6a]C[6a]H)(CH3)	H(CB[6a]HH)	C(B[6a]N[5a,6a]C[6a])(H)3	B[6a](N[5a,6a]C[5a,6a]B[5a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<3>,4|C<3>}	H(CB[6a]HH)	109.4590	0.023	3	109.4590	0.001	3	109.4590	0.001	3	109.4590	0.001	3	108.6634	0.877	19	108.6634	0.877	19
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	3:3:1:1:	3:3:4:	4:	B[6a]-3:C-3:H-1:H-1:	N[6a]-3:N[6a]-3:C-4:	C-4:	C(B[6a]N[6a]2)(CB[5]C)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCHH)	H(CB[6a]CH)	C(B[6a]N[6a]2)(CB[5]C)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCHH){3|C<3>}	H(CB[6a]CH)	109.3160	0.011	2	109.3160	0.000	2	109.3160	0.000	2	109.3160	0.000	2	108.6634	0.877	19	108.6634	0.877	19
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	3:3:3:1:	3:3:4:	4:	B[6a]-3:C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6a]-3:C-4:	C-4:	C(B[6a]C[6a]N[6a])(C[6a]C[6a]2)2(H)	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(CC[6a]2H)	H(CB[6a]C[6a]2)	C(B[6a]C[6a]N[6a])(C[6a]C[6a]2)2(H)	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(CC[6a]2H){1|C<3>,2|H<1>}	H(CB[6a]C[6a]2)	109.9885	0.326	2	109.9885	0.106	2	109.9885	0.106	2	109.9885	0.106	2	108.6634	0.877	19	108.6634	0.877	19
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	3:3:4:1:	3:3:4:	4:	B[6a]-3:B[5]-3:C-4:H-1:	N[6a]-3:N[6a]-3:C-4:	C-4:	C(B[6a]N[6a]2)(B[5]O[5]2)(CB[6a]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH)	H(CB[6a]B[5]C)	C(B[6a]N[6a]2)(B[5]O[5]2)(CB[6a]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH){3|C<3>}	H(CB[6a]B[5]C)	107.1795	0.006	2	107.1795	0.000	2	108.0807	0.699	8	108.1902	0.719	9	108.6634	0.877	19	108.6634	0.877	19
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	3:3:4:1:	3:3:4:	4:	B[6a]-3:B[5]-3:C-4:H-1:	N[6a]-3:N[6a]-3:C-4:	C-4:	C(B[6a]N[6a]2)(B[5]O[5]2)(CCHH)(H)	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH)	H(CB[6a]B[5]C)	C(B[6a]N[6a]2)(B[5]O[5]2)(CCHH)(H)	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH){3|C<3>}	H(CB[6a]B[5]C)	107.7927	0.420	3	107.7927	0.176	3	108.0807	0.699	8	108.1902	0.719	9	108.6634	0.877	19	108.6634	0.877	19
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	3:3:4:1:	3:3:4:	4:	B[6a]-3:B[5]-3:C-4:H-1:	N[6a]-3:N[6a]-3:C-4:	C-4:	C(B[6a]N[6a]2)(B[5]O[5]2)(CC[5]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH)	H(CB[6a]B[5]C)	C(B[6a]N[6a]2)(B[5]O[5]2)(CC[5]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CB[5]CH){3|C<3>}	H(CB[6a]B[5]C)	108.9697	0.385	3	108.9697	0.148	3	108.0807	0.699	8	108.1902	0.719	9	108.6634	0.877	19	108.6634	0.877	19
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	3:3:4:1:	3:3:4:	4:	B[6a]-3:N[6]-3:C-4:H-1:	N[6a]-3:N[6a]-3:C-4:	C-4:	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CN[6]CH)	H(CB[6a]N[6]C)	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	B[6a](N[6a]C[6a,6a]H)2(CN[6]CH){3|C<3>}	H(CB[6a]N[6]C)	109.0660	0.000	1	109.0660	0.000	1	109.0660	0.000	1	108.1902	0.719	9	108.6634	0.877	19	108.6634	0.877	19
490	927	951	0:SP3_SP-NON_SP2	C	B[6a]	H	4:3:1:1:	3:3:4:	4:	C-4:B[6a]-3:H-1:H-1:	N[6a]-3:N[6a]-3:C-4:	C-4:	C(CB[6a]B[5]H)(B[6a]N[6a]2)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCHH)	H(CB[6a]CH)	C(CB[6a]B[5]H)(B[6a]N[6a]2)(H)2	B[6a](N[6a]C[6a,6a]H)2(CCHH){3|C<3>}	H(CB[6a]CH)	107.9690	0.314	3	107.9690	0.098	3	107.9690	0.098	3	107.9690	0.098	3	108.6634	0.877	19	108.6634	0.877	19
490	928	951	0:SP3_SP-NON_SPD6	C	Si[5,6,6]	H	6:1:1:1:	3:3:2:2:4:2:	4:	Si[5,6,6]-6:H-1:H-1:H-1:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:N-2:	C-4:	C(Si[5,6,6]N[5,6]2O[6]2N)(H)3	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(CH3)(NC)	H(CSi[5,6,6]HH)	C(Si[5,6,6]N[5,6]2O[6]2N)(H)3	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(CH3)(NC){4|H<1>,6|C<3>}	H(CSi[5,6,6]HH)	109.4657	0.021	3	109.4657	0.000	3	109.4657	0.000	3	109.4657	0.000	3	109.4657	0.000	3	109.4657	0.000	3
490	930	930	0:SP2_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C[6,6]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[6,6]CH)(O)	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[6,6]CH)(O)	C(CC[6,6]CH)(OC)(O)	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1
490	930	930	0:SP3_SP2_SP2	C	C	C	2:3:3:1:	3:4:1:	4:2:1:	O-2:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(OC[6a])(CCH)(COO)(H)	C(CC[6a]H)(CCHO)(H)	C(CCHO)(OC)(O)	C(OC[6a])(CCH)(COO)(H)	C(CC[6a]H)(CCHO)(H)	C(CCHO)(OC)(O)	108.8855	1.805	2	108.8855	3.259	2	108.8855	3.259	2	108.8855	3.259	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	2:3:3:1:	4:4:1:	4:4:1:	O-2:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(OC[5])(CCO)2(H)	C(CCHO)(CH3)(O)	C(CCHO)(CH3)(O)	C(OC[5])(CCO)2(H)	C(CCHO)(CH3)(O)	C(CCHO)(CH3)(O)	110.2760	0.000	1	110.2760	0.000	1	110.2760	0.000	1	110.2760	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	2:4:1:	2:4:1:	C-3:C-3:H-1:H-1:	O-2:C-4:O-1:	O-2:C-4:O-1:	C(COO)2(H)2	C(OC[6])(CCHH)(O)	C(OC[6])(CCHH)(O)	C(COO)2(H)2	C(OC[6])(CCHH)(O)	C(OC[6])(CCHH)(O)	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	2:4:3:	2:4:3:	C-3:C-3:F-1:F-1:	O-2:C-4:C-3:	O-2:C-4:C-3:	C(CCO)2(F)2	C(OC[6a])(CCFF)(CCH)	C(OC[6a])(CCFF)(CCH)	C(CCO)2(F)2	C(OC[6a])(CCFF)(CCH)	C(OC[6a])(CCFF)(CCH)	122.2580	0.000	2	122.2580	0.000	2	122.2580	0.000	2	122.2580	0.000	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	2:4:4:	2:4:4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	N-2:C-4:C-4:	C(CCN)2(H)2	C(NC[6a])(CCHH)(CC3)	C(NC[6a])(CCHH)(CC3)	C(CCN)2(H)2	C(NC[6a])(CCHH)(CC3)	C(NC[6a])(CCHH)(CC3)	120.3640	0.000	1	120.3640	0.000	1	113.6523	39.706	4	113.6523	39.706	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	2:4:4:	2:4:4:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	N-2:C-4:C-4:	C(CCN)2(H)2	C(NC[6a])(CCHH)(CH3)	C(NC[6a])(CCHH)(CH3)	C(CCN)2(H)2	C(NC[6a])(CCHH)(CH3)	C(NC[6a])(CCHH)(CH3)	111.4150	5.434	3	111.4150	29.527	3	113.6523	39.706	4	113.6523	39.706	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	2:4:4:	3:4:1:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	N-3:C-4:O-1:	C(CCN)(CNO)(H)2	C(NC[6a])(CCHH)(CH3)	C(NC[6a]H)(CCHH)(O)	C(CCN)(CNO)(H)2	C(NC[6a])(CCHH)(CH3)	C(NC[6a]H)(CCHH)(O)	107.3240	1.254	2	107.3240	1.574	2	108.4110	4.331	3	109.0595	4.570	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	2:4:4:	3:4:1:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	N-3:C-4:O-1:	C(CCN)(CNO)(H)2	C(NC[6a])(CCl2H)(CCHH)	C(NC[6a]H)(CCHH)(O)	C(CCN)(CNO)(H)2	C(NC[6a])(CCl2H)(CCHH)	C(NC[6a]H)(CCHH)(O)	110.5850	0.000	1	110.5850	0.000	1	108.4110	4.331	3	109.0595	4.570	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	2:4:4:	3:4:1:	C-3:C-3:H-1:H-1:	N-2:C-4:C-4:	N-3:C-4:S-1:	C(CCN)(CNS)(H)2	C(NN[5a])(CCHH)(CH3)	C(NC[5a]H)(CCHH)(S)	C(CCN)(CNS)(H)2	C(NN[5a])(CCHH)(CH3)	C(NC[5a]H)(CCHH)(S)	111.0050	0.000	1	111.0050	0.000	1	111.0050	0.000	1	109.0595	4.570	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	2:4:2:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	N-2:C-4:S-2:	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a])(CCHH)(SC)	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a])(CCHH)(SC)	106.6007	0.521	3	106.6007	0.272	3	106.6007	0.272	3	106.6007	0.272	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	2:4:4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	N-2:C-4:C-4:	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(NC[6a])(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(NC[6a])(CCHH)(CH3)	104.2470	0.000	1	104.2470	0.000	1	104.2470	0.000	1	104.2470	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	3:2:4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]N)2(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)2(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	104.5698	0.827	5	104.5698	0.683	5	104.5698	0.683	5	104.5698	0.683	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	N-3:C-4:O-1:	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a]C)(CCHH)(O)	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a]C)(CCHH)(O)	106.6183	1.247	8	106.6183	1.556	8	106.8227	1.738	9	107.0881	2.164	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	N-3:C-4:O-1:	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a]H)(CCHH)(O)	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a]H)(CCHH)(O)	108.4580	0.000	1	108.4580	0.000	1	106.8227	1.738	9	107.0881	2.164	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	N-3:C-4:S-1:	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a]C)(CCHH)(S)	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(NC[6a]C)(CCHH)(S)	106.8250	0.000	1	106.8250	0.000	1	106.8250	0.000	1	107.0881	2.164	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	3:4:1:	C-3:C-3:H-1:H-1:	N[6]-3:N-2:C-4:	N[6]-3:C-4:O-1:	C(CN[6]N)(CN[6]O)(H)2	C(N[6]C[6]2)(NC[6a])(CCHH)	C(N[6]C[6]2)(CCHH)(O)	C(CN[6]N)(CN[6]O)(H)2	C(N[6]C[6]2)(NC[6a])(CCHH)	C(N[6]C[6]2)(CCHH)(O)	109.7400	0.000	1	109.7400	0.000	1	109.7400	0.000	1	107.0881	2.164	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:S-2:C-4:	C-4:O-2:O-1:	C(CCS)(COO)(H)2	C(CC[6a]H)(SC[5a])(CCHH)	C(CCHH)(OC)(O)	C(CCS)(COO)(H)2	C(CC[6a]H)(SC[5a])(CCHH)	C(CCHH)(OC)(O)	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	112.6310	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:2:4:	4:2:4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-2:C-4:	C-4:N-2:C-4:	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HH)(NC[6a])(CCHH)	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HH)(NC[6a])(CCHH)	105.3413	1.075	3	105.3413	1.156	3	105.3413	1.156	3	105.3413	1.156	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:2:4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-3:C-4:	C[5a]-3:N-2:C-4:	C(CC[5a]C)(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	104.6890	0.000	1	104.6890	0.000	1	104.6890	0.000	1	105.2908	6.283	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:2:4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	102.0390	0.000	1	102.0390	0.000	1	105.4913	9.182	3	105.2908	6.283	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:2:4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	C(C[6a]C[6a]N[6a])(CC[6a]H)(CCHH)	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	107.2175	0.698	2	107.2175	0.487	2	105.4913	9.182	3	105.2908	6.283	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:4:1:	C-3:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5])(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C[5])(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CCHH)(O)	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	108.5300	21.179	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]2)(CCHH)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(CCHH)	C(CC[6a]2)(CCHH)(H)	104.6440	0.426	2	104.6440	0.181	2	104.6440	0.181	2	108.5300	21.179	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(CCHH)(O)	113.6310	0.000	1	113.6310	0.000	1	113.6310	0.000	1	108.5300	21.179	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:4:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C[6]-3:C-4:C-3:	C(CC[6a]C)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(C[6]C[6]2)(CCHH)(CHH)	C(CC[6a]C)(CC[6]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(C[6]C[6]2)(CCHH)(CHH)	117.5760	0.000	1	117.5760	0.000	1	117.5760	0.000	1	113.8285	28.088	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:4:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	N-3:C-4:C-3:	C(CC[6a]C)(CCN)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(NC[6a]S)(CCHH)(CHS)	C(CC[6a]C)(CCN)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(NC[6a]S)(CCHH)(CHS)	110.0810	0.000	1	110.0810	0.000	1	110.0810	0.000	1	113.8285	28.088	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	3:4:4:	C-3:C-3:H-1:H-1:	C[6a]-3:N-3:C-4:	N-3:C-4:C-4:	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a]Mo)(CCHH)	C(NC[6a]Mo)(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	C(C[6a]C[6a]2)(NC[6a]Mo)(CCHH)	C(NC[6a]Mo)(CCHH)(CH3)	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:2:1:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(CC[5a]C[5])(COO)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CCHH)(OC)(O)	C(CC[5a]C[5])(COO)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CCHH)(OC)(O)	114.2200	0.000	1	114.2200	0.000	1	114.2200	0.000	1	114.7475	6.129	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:2:1:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(CC[5a]2)(COO)(H)2	C(C[5a]C[5a]2)2(CCHH)	C(CCHH)(OC)(O)	C(CC[5a]2)(COO)(H)2	C(C[5a]C[5a]2)2(CCHH)	C(CCHH)(OC)(O)	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	114.7475	6.129	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:2:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:O-2:O-1:	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CCHH)(OH)(O)	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CCHH)	C(CCHH)(OH)(O)	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	114.7475	6.129	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:2:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(CC[6a]C[5])(COO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CCHH)(OH)(O)	C(CC[6a]C[5])(COO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CCHH)(OH)(O)	118.0990	0.000	1	118.0990	0.000	1	118.0990	0.000	1	114.7475	6.129	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:3:1:	C-3:C-3:H-1:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(CC[6a]C[5])(CCH)(H)2	C(C[5]C[5,6a]O[5])(C[6a]C[6a]2)(CCHH)	C(CCHH)(CHH)(H)	C(CC[6a]C[5])(CCH)(H)2	C(C[5]C[5,6a]O[5])(C[6a]C[6a]2)(CCHH)	C(CCHH)(CHH)(H)	115.9450	0.236	2	115.9450	0.056	2	115.9450	0.056	2	114.2309	9.912	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:3:1:	C-3:C-3:H-1:H-1:	C[5a]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(CC[5a]C[5])(CCH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CCHH)(CHH)(H)	C(CC[5a]C[5])(CCH)(H)2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C(CCHH)(CHH)(H)	114.1000	0.000	1	114.1000	0.000	1	114.1000	0.000	1	114.2309	9.912	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:C-3:H-1:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(CCHH)	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(CCHH)	C(CCHH)(CHH)(H)	115.3240	0.000	1	115.3240	0.000	1	113.3110	3.441	6	114.2309	9.912	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:C-3:H-1:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CCHH)(CHH)(H)	112.2953	2.103	3	112.2953	4.423	3	113.3110	3.441	6	114.2309	9.912	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:C-3:H-1:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	C(CCHH)(CHH)(H)	113.8280	0.824	2	113.8280	0.680	2	113.3110	3.441	6	114.2309	9.912	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(CC[6a]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CCHH)(CCH)(H)	C(CC[6a]C[5])(CCH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CCHH)	C(CCHH)(CCH)(H)	115.3420	8.272	2	115.3420	68.422	2	115.3420	68.422	2	114.2309	9.912	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:3:2:	C-3:C-3:H-1:H-1:	C[6]-3:C[5]-3:C-4:	C-4:C-3:S-2:	C(CC[5]C[6])(CCS)(H)2	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	C(CCHH)(CCH)(SC)	C(CC[5]C[6])(CCS)(H)2	C(C[6]C[3,4,4,6]C[6])(C[5]C[5,6a]C[5])(CCHH)	C(CCHH)(CCH)(SC)	114.7560	0.000	1	114.7560	0.000	1	114.7560	0.000	1	114.7560	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:3:4:	4:4:1:	C-3:C-3:H-1:H-1:	C[5]-3:C-3:C-4:	C-4:C-4:O-1:	C(CC[5]C)(CCO)(H)2	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C(CCHH)(CH3)(O)	C(CC[5]C)(CCO)(H)2	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C(CCHH)(CH3)(O)	116.1230	0.000	1	116.1230	0.000	1	116.1230	0.000	1	116.1230	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:Br-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(C[6a]C[6a]2)(CBrCH)(O)	C(CC[6a]O)2(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(O)	C(C[6a]C[6a]2)(CBrCH)(O)	108.8040	0.529	2	108.8040	0.280	2	108.8040	0.280	2	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:Cl-1:Cl-1:	C[5a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[5a]O)(CC[6a]O)(Cl)2	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(C[6a]C[6a]2)(CCl2C)(O)	C(CC[5a]O)(CC[6a]O)(Cl)2	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C(C[6a]C[6a]2)(CCl2C)(O)	114.5070	0.000	1	114.5070	0.000	1	114.5070	0.000	1	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:F-1:F-1:	C-3:C-4:H-1:	N-3:C-4:O-1:	C(CCH)(CNO)(F)2	C(CC[6a]C)(CCFF)(H)	C(NC[6]H)(CCFF)(O)	C(CCH)(CNO)(F)2	C(CC[6a]C)(CCFF)(H)	C(NC[6]H)(CCFF)(O)	111.3390	0.000	1	111.3390	0.000	1	111.3390	0.000	1	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:F-1:F-1:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[6]O)(CCH)(F)2	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]H)(CCFF)(H)	C(CN[6]O)(CCH)(F)2	C(N[6]C[6]2)(CCFF)(O)	C(CC[6a]H)(CCFF)(H)	114.5250	0.000	2	114.5250	0.000	2	114.5250	0.000	2	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:F-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	C(C[6a]C[6a]2)(CCFH)(O)	C(CC[6a]O)2(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	C(C[6a]C[6a]2)(CCFH)(O)	112.7600	0.943	2	112.7600	0.890	2	112.7600	0.890	2	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCH)2(H)2	C(CAlSi)(CCHH)(H)	C(CAlSi)(CCHH)(H)	C(CCH)2(H)2	C(CAlSi)(CCHH)(H)	C(CAlSi)(CCHH)(H)	122.8320	0.030	2	122.8320	0.001	2	116.8862	33.403	5	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCH)2(H)2	C(CBiSi)(CCHH)(H)	C(CBiSi)(CCHH)(H)	C(CCH)2(H)2	C(CBiSi)(CCHH)(H)	C(CBiSi)(CCHH)(H)	116.1250	0.000	1	116.1250	0.000	1	116.8862	33.403	5	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCH)2(H)2	C(CC[5]H)(CCHH)(H)	C(CC[5]H)(CCHH)(H)	C(CCH)2(H)2	C(CC[5]H)(CCHH)(H)	C(CC[5]H)(CCHH)(H)	110.8830	0.000	1	110.8830	0.000	1	116.8862	33.403	5	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCH)2(H)2	C(CC[5a]H)(CCHH)(H)	C(CC[5a]H)(CCHH)(H)	C(CCH)2(H)2	C(CC[5a]H)(CCHH)(H)	C(CC[5a]H)(CCHH)(H)	111.7590	0.000	1	111.7590	0.000	1	116.8862	33.403	5	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)2(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(CC[5a]O)2(H)2	C(C[5a]C[5a]N[5a])(CCHH)(O)	C(C[5a]C[5a]N[5a])(CCHH)(O)	109.9155	0.541	2	109.9155	0.293	2	109.9155	0.293	2	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)2(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(O)	112.5820	1.697	2	112.5820	2.880	2	112.5820	2.880	2	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CNO)2(H)2	C(NC[6a]C)(CCHH)(O)	C(NC[6a]C)(CCHH)(O)	C(CNO)2(H)2	C(NC[6a]C)(CCHH)(O)	C(NC[6a]C)(CCHH)(O)	108.2120	0.006	2	108.2120	0.000	2	109.2922	3.409	6	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CNO)2(H)2	C(NC[6a]H)(CCHH)(O)	C(NC[6a]H)(CCHH)(O)	C(CNO)2(H)2	C(NC[6a]H)(CCHH)(O)	C(NC[6a]H)(CCHH)(O)	109.8323	2.125	4	109.8323	4.515	4	109.2922	3.409	6	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:S-1:	N-3:C-4:S-1:	C(CNS)2(H)2	C(NC[6a]C)(CCHH)(S)	C(NC[6a]C)(CCHH)(S)	C(CNS)2(H)2	C(NC[6a]C)(CCHH)(S)	C(NC[6a]C)(CCHH)(S)	105.3520	0.000	1	105.3520	0.000	1	105.3520	0.000	1	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)2(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	112.2580	0.000	1	112.2580	0.000	1	111.0027	2.032	3	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	N[5a]-3:C-4:O-1:	C(CN[5a]O)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(CN[5a]O)2(H)2	C(N[5a]C[5a]N[5a])(CCHH)(O)	C(N[5a]C[5a]N[5a])(CCHH)(O)	110.3750	1.304	2	110.3750	1.700	2	111.0027	2.032	3	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[6]O)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CC[6]H)(CCHH)(H)	C(CN[6]O)(CCH)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CC[6]H)(CCHH)(H)	111.2980	0.000	1	111.2980	0.000	1	111.2980	0.000	1	111.8879	15.562	28	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	N[6]-3:C-4:C-3:	C(CC[6a]O)(CN[6]C)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(N[6]C[6]2)(CCHH)(CCC)	C(CC[6a]O)(CN[6]C)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(N[6]C[6]2)(CCHH)(CCC)	112.8910	0.209	4	112.8910	0.044	4	112.8910	0.044	4	112.8910	0.044	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	3:4:4:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:	C(CC[5]H)(CCC)(H)2	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(CH3)	C(CC[5]H)(CCC)(H)2	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(CH3)	119.2926	1.646	5	119.2926	2.709	5	119.2926	2.709	5	119.2926	2.709	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:1:1:	C-3:C-3:H-1:O-1:	C-3:C-4:H-1:	C-4:H-1:H-1:	C(CCH)(CHH)(H)(O)	C(CC[6]H)(CCHO)(H)	C(CCHO)(H)2	C(CCH)(CHH)(H)(O)	C(CC[6]H)(CCHO)(H)	C(CCHO)(H)2	114.9690	0.000	1	114.9690	0.000	1	114.9690	0.000	1	114.9690	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:2:1:	C-3:C-3:F-1:F-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(F)2	C(CC[6a]H)(CCFF)(H)	C(CCFF)(OH)(O)	C(CCH)(COO)(F)2	C(CC[6a]H)(CCFF)(H)	C(CCFF)(OH)(O)	110.7005	1.006	2	110.7005	1.012	2	110.7005	1.012	2	113.2820	12.233	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:2:1:	C-3:C-3:F-1:F-1:	C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]H)(COO)(F)2	C(C[5]C[5]O[5])(CCFF)(H)	C(CCFF)(OC)(O)	C(CC[5]H)(COO)(F)2	C(C[5]C[5]O[5])(CCFF)(H)	C(CCFF)(OC)(O)	118.5050	0.000	1	118.5050	0.000	1	118.5050	0.000	1	113.2820	12.233	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:2:1:	C-3:C-3:F-1:F-1:	C[6]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]H)(COO)(F)2	C(C[6]C[6,6a]C[6])(CCFF)(H)	C(CCFF)(OC)(O)	C(CC[6]H)(COO)(F)2	C(C[6]C[6,6a]C[6])(CCFF)(H)	C(CCFF)(OC)(O)	119.5740	0.000	1	119.5740	0.000	1	119.5740	0.000	1	113.2820	12.233	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(H)2	C(CC[6a]N)(CCHH)(H)	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	C(CC[6a]N)(CCHH)(H)	C(CCHH)(OC)(O)	112.6500	0.000	1	112.6500	0.000	1	112.6500	0.000	1	113.2820	12.233	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:2:1:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[5a]O)(COO)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	C(CCHH)(OC)(O)	C(CC[5a]O)(COO)(H)2	C(C[5a]C[5a]2)(CCHH)(O)	C(CCHH)(OC)(O)	110.7010	0.000	1	110.7010	0.000	1	110.7010	0.000	1	113.2820	12.233	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:2:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]O)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(OC)(O)	C(CC[6a]O)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(OC)(O)	113.2225	0.684	2	113.2225	0.468	2	113.2225	0.468	2	113.2820	12.233	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:2:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:N-2:H-1:	C(CHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(NN)(H)	C(CHN)(CNO)(H)2	C(NC[6a]C)(CCHH)(O)	C(CCHH)(NN)(H)	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	113.2820	12.233	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-3:C-4:Cl-1:	C-4:C-3:H-1:	C(CClC)(CCH)(H)2	C(CC[6a]O)(CCHH)(Cl)	C(CCHH)(CHH)(H)	C(CClC)(CCH)(H)2	C(CC[6a]O)(CCHH)(Cl)	C(CCHH)(CHH)(H)	114.4285	0.899	2	114.4285	0.808	2	114.4285	0.808	2	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CCH)2(H)2	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCC)(H)	C(CCH)2(H)2	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCC)(H)	114.1690	0.000	1	114.1690	0.000	1	115.3075	2.592	2	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CCH)2(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)	C(CCH)2(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)	116.4460	0.000	1	116.4460	0.000	1	115.3075	2.592	2	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6]H)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)	C(CCHH)(CHH)(H)	C(CC[6]H)(CCH)(H)2	C(C[6]C[6]2)(CCHH)(H)	C(CCHH)(CHH)(H)	112.7890	0.000	1	112.7890	0.000	1	112.7890	0.000	1	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]O)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CCH)(H)	C(CC[6a]O)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CCH)(H)	113.0155	0.296	2	113.0155	0.088	2	113.0155	0.088	2	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	C(CCHH)(CHH)(H)	C(CCH)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	C(CCHH)(CHH)(H)	112.3560	0.000	1	112.3560	0.000	1	112.2660	0.110	3	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCH)(CNO)(H)2	C(NC[6,6]H)(CCHH)(O)	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	C(NC[6,6]H)(CCHH)(O)	C(CCHH)(CCH)(H)	112.5430	0.000	1	112.5430	0.000	1	112.2660	0.110	3	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CHH)(H)	C(CCH)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CHH)(H)	111.8990	0.000	1	111.8990	0.000	1	112.2660	0.110	3	113.5090	1.945	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:	C(CC[6a]O)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CCH)(CHO)	C(CC[6a]O)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CCH)(CHO)	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	112.2573	1.368	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:3:3:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:C-3:	C(CCC)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CHH)(COO)	C(CCC)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CHH)(COO)	111.8460	0.470	6	111.8460	0.221	6	111.8460	0.221	6	112.2573	1.368	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:Br-1:H-1:	N-3:C-4:O-1:	C-4:C-4:O-1:	C(CCO)(CNO)(Br)(H)	C(NC[6a]H)(CBrCH)(O)	C(CBrCH)(CH3)(O)	C(CCO)(CNO)(Br)(H)	C(NC[6a]H)(CBrCH)(O)	C(CBrCH)(CH3)(O)	109.3420	0.000	1	109.3420	0.000	1	109.3420	0.000	1	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:Cl-1:Cl-1:	N[6]-3:C-4:O-1:	C-4:C-4:O-1:	C(CN[6]O)(CCO)(Cl)2	C(N[6]C[6]2)(CCl2C)(O)	C(CCl2C)(CH3)(O)	C(CN[6]O)(CCO)(Cl)2	C(N[6]C[6]2)(CCl2C)(O)	C(CCl2C)(CH3)(O)	116.3010	0.000	1	116.3010	0.000	1	116.3010	0.000	1	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:F-1:F-1:	N-3:C-4:O-1:	C-4:C-4:O-1:	C(CCO)(CNO)(F)2	C(NC[6a]H)(CCFF)(O)	C(CCFF)(CH3)(O)	C(CCO)(CNO)(F)2	C(NC[6a]H)(CCFF)(O)	C(CCFF)(CH3)(O)	111.2560	0.000	1	111.2560	0.000	1	111.2560	0.000	1	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:F-1:H-1:	N-3:C-4:O-1:	C-4:C-4:O-1:	C(CCO)(CNO)(F)(H)	C(NC[6a]H)(CCFH)(O)	C(CCFH)(CH3)(O)	C(CCO)(CNO)(F)(H)	C(NC[6a]H)(CCFH)(O)	C(CCFH)(CH3)(O)	112.1710	0.000	1	112.1710	0.000	1	112.1710	0.000	1	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:O-1:	C(CCH)(CCO)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)2(O)	C(CCH)(CCO)(H)2	C(CC[6a]H)(CCHH)(H)	C(CCHH)2(O)	113.0625	0.036	2	113.0625	0.001	2	113.0625	0.001	2	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:O-1:	C(CCO)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	C(CCHH)(CH3)(O)	C(CCO)(CNO)(H)2	C(NC[5]H)(CCHH)(O)	C(CCHH)(CH3)(O)	111.9600	0.000	1	111.9600	0.000	1	115.2279	26.702	11	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:O-1:	C(CCO)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	C(CCHH)2(O)	C(CCO)(CNO)(H)2	C(NC[6a]2)(CCHH)(O)	C(CCHH)2(O)	114.7110	0.000	1	114.7110	0.000	1	115.2279	26.702	11	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:O-1:	C(CCO)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CH3)(O)	C(CCO)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CH3)(O)	115.6484	5.640	9	115.6484	31.810	9	115.2279	26.702	11	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:1:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-4:O-1:	C(CN[6]O)(CCO)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CCHH)(CH3)(O)	C(CN[6]O)(CCO)(H)2	C(N[6]C[6]2)(CCHH)(O)	C(CCHH)(CH3)(O)	109.0910	0.000	1	109.0910	0.000	1	109.0910	0.000	1	113.9885	20.431	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:2:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:N-2:	C(CC[6a]O)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CF3)(NN)	C(CC[6a]O)(CCN)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CF3)(NN)	115.7550	0.000	1	115.7550	0.000	1	115.7550	0.000	1	118.7790	18.289	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:2:	C-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:N-2:	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CH3)(NN)	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(O)	C(CCHH)(CH3)(NN)	121.8030	0.000	1	121.8030	0.000	1	121.8030	0.000	1	118.7790	18.289	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:3:	C-3:C-3:F-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:C-3:	C(CC[6a]O)(CCC)(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	C(CCFH)(CH3)(CHH)	C(CC[6a]O)(CCC)(F)(H)	C(C[6a]C[6a]2)(CCFH)(O)	C(CCFH)(CH3)(CHH)	113.3035	0.040	2	113.3035	0.002	2	113.3035	0.002	2	114.7061	17.360	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:3:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:C-3:	C(CCC)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	C(CCHH)(CH3)(CCC)	C(CCC)(CCH)(H)2	C(CC[5]H)(CCHH)(H)	C(CCHH)(CH3)(CCC)	110.7710	0.000	1	110.7710	0.000	1	117.2855	84.877	2	114.7061	17.360	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:3:	C-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:C-3:	C(CCC)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	C(CCHH)(CH3)(CCH)	C(CCC)(CCH)(H)2	C(CC[6a]N)(CCHH)(H)	C(CCHH)(CH3)(CCH)	123.8000	0.000	1	123.8000	0.000	1	117.2855	84.877	2	114.7061	17.360	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:C-3:	C(CC[6a]O)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CH3)(CHN)	C(CC[6a]O)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(O)	C(CCHH)(CH3)(CHN)	114.0820	0.201	2	114.0820	0.040	2	114.0820	0.040	2	114.7061	17.360	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:1:	4:4:3:	C-3:C-3:H-1:H-1:	N[5a]-3:C-4:O-1:	Si-4:C-4:C-3:	C(CN[5a]O)(CSiC)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(SiC[6a]CC)(CCHH)(CCH)	C(CN[5a]O)(CSiC)(H)2	C(N[5a]C[5a,6a]2)(CCHH)(O)	C(SiC[6a]CC)(CCHH)(CCH)	113.6010	0.000	1	113.6010	0.000	1	113.6010	0.000	1	114.7061	17.360	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-2:	N-3:C-4:O-1:	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(CC)	C(NC[6a]H)(CCHH)(O)	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(CC)	C(NC[6a]H)(CCHH)(O)	112.7180	0.000	1	112.7180	0.000	1	112.7180	0.000	1	112.7180	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	3:4:2:	C-3:C-3:H-1:H-1:	N[6]-3:C-4:S-2:	N[6]-3:C-4:S-2:	C(CN[6]S)2(H)2	C(N[6]C[6]2)(CCHH)(SCd)	C(N[6]C[6]2)(CCHH)(SCd)	C(CN[6]S)2(H)2	C(N[6]C[6]2)(CCHH)(SCd)	C(N[6]C[6]2)(CCHH)(SCd)	113.5260	0.000	1	113.5260	0.000	1	113.5260	0.000	1	113.5260	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:3:1:	C-3:C-3:H-1:H-1:	C[6]-3:C-4:N-2:	C-4:N-3:O-1:	C(CC[6]N)(CNO)(H)2	C(C[6]C[6]2)(CCHH)(NN)	C(CCHH)(NRuC)(O)	C(CC[6]N)(CNO)(H)2	C(C[6]C[6]2)(CCHH)(NN)	C(CCHH)(NRuC)(O)	107.9700	0.000	1	107.9700	0.000	1	107.9700	0.000	1	111.4023	13.385	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-2:	C-4:C-3:H-1:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CC)	C(CCHH)(CHH)(H)	115.2410	0.000	1	115.2410	0.000	1	115.2410	0.000	1	111.4023	13.385	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:	C(CC[6a]N)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(CHH)(H)	C(CC[6a]N)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(CHH)(H)	114.4565	0.200	2	114.4565	0.040	2	114.4565	0.040	2	111.4023	13.385	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:N-3:O-1:	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(NRuC)(O)	C(CC[6a]N)(CNO)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(NRuC)(O)	108.6400	0.000	1	108.6400	0.000	1	108.6400	0.000	1	111.4023	13.385	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:3:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:N-3:S-1:	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(NCH)(S)	C(CC[6a]N)(CNS)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(NCH)(S)	107.6500	0.000	1	107.6500	0.000	1	107.6500	0.000	1	111.4023	13.385	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:3:3:	C-3:C-3:H-1:H-1:	N-3:C-4:N-2:	C-4:C-3:N-3:	C(CCN)(CNN)(H)2	C(NC[6a]Ir)(CCHH)(NC)	C(CCHH)(CCH)(NOO)	C(CCN)(CNN)(H)2	C(NC[6a]Ir)(CCHH)(NC)	C(CCHH)(CCH)(NOO)	108.8420	0.000	1	108.8420	0.000	1	108.8420	0.000	1	108.8420	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:3:4:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:N-2:	C-4:N-3:C-4:	C(CC[5a]N)(CCN)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CCHH)(NNiN)(CF3)	C(CC[5a]N)(CCN)(H)2	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CCHH)(NNiN)(CF3)	113.3880	0.109	2	113.3880	0.012	2	113.3880	0.012	2	113.3880	0.012	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:O-2:	C-4:C-4:H-1:	C(CCH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OCu)	C(CCHH)2(H)	C(CCH)(CCO)(H)2	C(CC[6a]C)(CCHH)(OCu)	C(CCHH)2(H)	118.3390	0.000	1	118.3390	0.000	1	118.3390	0.000	1	118.3390	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:2:	4:4:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:C-4:C-3:	C(CC[6a]N)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(CH3)(CCC)	C(CC[6a]N)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(NN)	C(CCHH)(CH3)(CCC)	113.3680	0.000	1	113.3680	0.000	1	113.3680	0.000	1	113.3680	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	2:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	O-2:C-4:O-1:	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(COO)	C(OC[6a])(CCHH)(O)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(COO)	C(OC[6a])(CCHH)(O)	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	N-3:C-4:O-1:	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(COO)	C(NC[6a]H)(CCHH)(O)	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCHH)(COO)	C(NC[6a]H)(CCHH)(O)	111.7190	0.000	1	111.7190	0.000	1	111.7190	0.000	1	110.7374	3.286	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C(C[6a]C[6a]2)(CCHH)(O)	114.4090	0.000	1	114.4090	0.000	1	114.4090	0.000	1	110.7374	3.286	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(C[6a]C[6a]2)(CCHH)(O)	112.2120	0.000	1	112.2120	0.000	1	112.6410	0.368	2	110.7374	3.286	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHS)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]C)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CCHH)(CHS)	C(C[6a]C[6a]2)(CCHH)(O)	113.0700	0.000	1	113.0700	0.000	1	112.6410	0.368	2	110.7374	3.286	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:C-3:	N-3:C-4:O-1:	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CCH)	C(NC[6a]C)(CCHH)(O)	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CCH)	C(NC[6a]C)(CCHH)(O)	109.3552	0.448	6	109.3552	0.201	6	109.6799	0.734	8	110.7374	3.286	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	N-3:C-4:C-3:	N-3:C-4:O-1:	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CCH)	C(NC[6a]H)(CCHH)(O)	C(CCN)(CNO)(H)2	C(NC[6a]H)(CCHH)(CCH)	C(NC[6a]H)(CCHH)(O)	110.6540	1.267	2	110.6540	1.606	2	109.6799	0.734	8	110.7374	3.286	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	3:4:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)2(H)2	C(C[6a]C[6a]2)(CCHH)(CSiH)	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CC[6a]C)2(H)2	C(C[6a]C[6a]2)(CCHH)(CSiH)	C(C[6a]C[6a]2)(CCHH)(CCH)	121.5450	0.000	1	121.5450	0.000	1	121.5450	0.000	1	121.5450	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CC[5a]H)(CCHH)(COO)	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	C(CC[5a]H)(CCHH)(COO)	C(CCHH)(OC)(O)	110.6780	0.000	1	110.6780	0.000	1	112.7336	2.506	10	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CC[6]H)(CCHH)(COO)	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	C(CC[6]H)(CCHH)(COO)	C(CCHH)(OH)(O)	112.6173	0.703	3	112.6173	0.494	3	112.7336	2.506	10	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCH)	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCH)	C(CCHH)(OC)(O)	111.9080	0.154	2	111.9080	0.024	2	112.7336	2.506	10	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(OH)(O)	113.8745	0.521	2	113.8745	0.272	2	112.7336	2.506	10	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(COO)	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	C(CC[6a]H)(CCHH)(COO)	C(CCHH)(OC)(O)	116.0150	0.000	1	116.0150	0.000	1	112.7336	2.506	10	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CC[6a]N)(CCHH)(COO)	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	C(CC[6a]N)(CCHH)(COO)	C(CCHH)(OC)(O)	111.2260	0.000	1	111.2260	0.000	1	112.7336	2.506	10	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(CC[5]C)(COO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(COO)	C(CCHH)(OC)(O)	C(CC[5]C)(COO)(H)2	C(C[5]C[5,6]C[5])(CCHH)(COO)	C(CCHH)(OC)(O)	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:O-2:O-1:	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CCHH)(OH)(O)	C(CC[6a]C)(COO)(H)2	C(C[6a]C[6a]2)(CCHH)(CCH)	C(CCHH)(OH)(O)	113.2030	0.000	1	113.2030	0.000	1	113.2030	0.000	1	112.8764	2.189	12	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:3:3:	C-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C-4:C-3:C-3:	C(CCC)2(H)2	C(CC[5a]H)(CCHH)(CCH)	C(CCHH)(CCH)2	C(CCC)2(H)2	C(CC[5a]H)(CCHH)(CCH)	C(CCHH)(CCH)2	103.4800	0.000	1	103.4800	0.000	1	103.4800	0.000	1	104.5273	2.438	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:3:3:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-3:	C-4:C-3:C-3:	C(CC[5]C)(CCC)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CCHH)(CCH)2	C(CC[5]C)(CCC)(H)2	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C(CCHH)(CCH)2	106.3220	0.000	1	106.3220	0.000	1	106.3220	0.000	1	104.5273	2.438	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:3:3:	C-3:C-3:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:C-3:C-3:	C(CC[5a]C)(CCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C(CCHH)(CCH)2	C(CC[5a]C)(CCC)(H)2	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C(CCHH)(CCH)2	103.7800	0.000	1	103.7800	0.000	1	103.7800	0.000	1	104.5273	2.438	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:4:1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:C-4:H-1:	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CFeC)	C(CCHH)(CH3)(H)	C(CC[6a]C)(CCH)(H)2	C(C[6a]C[6a]2)(CCHH)(CFeC)	C(CCHH)(CH3)(H)	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:3:	4:4:3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:C-4:C-3:	C(CC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCF)	C(CCHH)(CH3)(CCH)	C(CC[6a]C)(CCC)(H)2	C(C[6a]C[6a]2)(CCHH)(CCF)	C(CCHH)(CH3)(CCH)	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	C[6]-3:C-4:O-1:	C(CC[6]O)(CCC)(H)2	C(CC[6a]H)(CCHH)(CF3)	C(C[6]C[6]2)(CCHH)(O)	C(CC[6]O)(CCC)(H)2	C(CC[6a]H)(CCHH)(CF3)	C(C[6]C[6]2)(CCHH)(O)	111.9400	0.000	1	111.9400	0.000	1	111.9400	0.000	1	113.0115	2.296	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	3:4:1:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	N-3:C-4:O-1:	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCCF)(CCHH)	C(NC[6a]H)(CCHH)(O)	C(CCC)(CNO)(H)2	C(CC[6a]H)(CCCF)(CCHH)	C(NC[6a]H)(CCHH)(O)	114.0830	0.000	1	114.0830	0.000	1	114.0830	0.000	1	113.0115	2.296	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	3:4:4:	C-3:C-3:H-1:H-1:	C-3:C-4:C-4:	C-3:C-4:C-4:	C(CCC)2(H)2	C(CC[6a]H)(CRhCC)(CCHH)	C(CC[6a]H)(CCHH)2	C(CCC)2(H)2	C(CC[6a]H)(CRhCC)(CCHH)	C(CC[6a]H)(CCHH)2	118.4220	0.000	1	118.4220	0.000	1	118.4220	0.000	1	119.6581	12.515	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	3:4:4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	N-3:C-4:C-4:	C(CCN)2(H)2	C(NC[6a]Co)(CCHH)(CH3)	C(NC[6a]Co)(CCHH)(CH3)	C(CCN)2(H)2	C(NC[6a]Co)(CCHH)(CH3)	C(NC[6a]Co)(CCHH)(CH3)	122.8945	6.102	2	122.8945	37.230	2	119.8347	14.310	7	119.6581	12.515	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	3:4:4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	N-3:C-4:C-4:	C(CCN)2(H)2	C(NC[6a]Os)(CCHH)(CH3)	C(NC[6a]Os)(CCHH)(CH3)	C(CCN)2(H)2	C(NC[6a]Os)(CCHH)(CH3)	C(NC[6a]Os)(CCHH)(CH3)	116.1810	0.000	1	116.1810	0.000	1	119.8347	14.310	7	119.6581	12.515	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	3:4:4:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	N-3:C-4:C-4:	C(CCN)2(H)2	C(NC[6a]Re)(CCHH)(CH3)	C(NC[6a]Re)(CCHH)(CH3)	C(CCN)2(H)2	C(NC[6a]Re)(CCHH)(CH3)	C(NC[6a]Re)(CCHH)(CH3)	119.2182	2.239	4	119.2182	5.011	4	119.8347	14.310	7	119.6581	12.515	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	4:2:1:	C-3:C-3:F-1:F-1:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CCC)(COO)(F)2	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCFF)(OC)(O)	C(CCC)(COO)(F)2	C(CC[5a]C[6a])(CCFF)(CHHN)	C(CCFF)(OC)(O)	116.8170	0.605	2	116.8170	0.366	2	116.3007	0.983	3	116.3007	0.983	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	4:2:1:	C-3:C-3:F-1:F-1:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CCC)(COO)(F)2	C(CC[6a]B[5])(CCFF)(CH3)	C(CCFF)(OC)(O)	C(CCC)(COO)(F)2	C(CC[6a]B[5])(CCFF)(CH3)	C(CCFF)(OC)(O)	115.2680	0.000	1	115.2680	0.000	1	116.3007	0.983	3	116.3007	0.983	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	4:3:1:	C-3:C-3:H-1:H-1:	C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(CC[5]C)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C(CCHH)(CCH)(H)	C(CC[5]C)(CCH)(H)2	C(C[5]C[5]2)(CCHH)(CH3)	C(CCHH)(CCH)(H)	109.3070	0.000	1	109.3070	0.000	1	109.3070	0.000	1	109.3070	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	3:4:4:	4:4:2:	C-3:C-3:H-1:H-1:	N-3:C-4:C-4:	C-4:C-4:O-2:	C(CCN)(CCO)(H)2	C(NC[6a]H)(CCHH)(CH3)	C(CRhHH)(CCHH)(OGe)	C(CCN)(CCO)(H)2	C(NC[6a]H)(CCHH)(CH3)	C(CRhHH)(CCHH)(OGe)	125.2210	0.000	1	125.2210	0.000	1	125.2210	0.000	1	125.2210	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:1:1:	4:1:1:	C-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(CHH)2(H)2	C(CCHH)(H)2	C(CCHH)(H)2	C(CHH)2(H)2	C(CCHH)(H)2	C(CCHH)(H)2	109.2072	13.329	5	109.2072	177.654	5	109.2072	177.654	5	111.4641	105.265	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:1:1:	4:1:1:	C-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(COO)2(H)2	C(CCHH)(O)2	C(CCHH)(O)2	C(COO)2(H)2	C(CCHH)(O)2	C(CCHH)(O)2	114.2853	4.973	4	114.2853	24.733	4	114.2853	24.733	4	111.4641	105.265	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:1:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(COO)2(H)2	C(CCHH)(OC)(O)	C(CCHH)(O)2	C(COO)2(H)2	C(CCHH)(OC)(O)	C(CCHH)(O)2	111.9610	0.752	2	111.9610	0.566	2	116.9046	5.699	50	116.9046	5.699	50	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:1:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(COO)2(H)2	C(CCHH)(OH)(O)	C(CCHH)(O)2	C(COO)2(H)2	C(CCHH)(OH)(O)	C(CCHH)(O)2	117.1106	2.201	48	117.1106	4.846	48	116.9046	5.699	50	116.9046	5.699	50	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:D-1:D-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(D)2	C(CCDD)(OD)(O)	C(CCDD)(OD)(O)	C(COO)2(D)2	C(CCDD)(OD)(O)	C(CCDD)(OD)(O)	109.9673	0.024	3	109.9673	0.001	3	109.9673	0.001	3	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:F-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(F)(H)	C(CCFH)(OC)(O)	C(CCFH)(OC)(O)	C(COO)2(F)(H)	C(CCFH)(OC)(O)	C(CCFH)(OC)(O)	114.5740	0.000	1	114.5740	0.000	1	114.5740	0.000	1	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OC)(O)	C(CCHH)(OC)(O)	C(COO)2(H)2	C(CCHH)(OC)(O)	C(CCHH)(OC)(O)	110.3548	1.562	11	110.3548	2.441	11	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OCo)(O)	C(CCHH)(OCo)(O)	C(COO)2(H)2	C(CCHH)(OCo)(O)	C(CCHH)(OCo)(O)	118.8064	3.215	11	118.8064	10.335	11	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OCr)(O)	C(CCHH)(OCr)(O)	C(COO)2(H)2	C(CCHH)(OCr)(O)	C(CCHH)(OCr)(O)	118.5140	0.000	1	118.5140	0.000	1	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OCu)(O)	C(CCHH)(OCu)(O)	C(COO)2(H)2	C(CCHH)(OCu)(O)	C(CCHH)(OCu)(O)	117.8981	2.756	18	117.8981	7.594	18	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OH)(O)	C(CCHH)(OH)(O)	C(COO)2(H)2	C(CCHH)(OH)(O)	C(CCHH)(OH)(O)	111.9228	2.337	25	111.9228	5.462	25	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OMg)(O)	C(CCHH)(OMg)(O)	C(COO)2(H)2	C(CCHH)(OMg)(O)	C(CCHH)(OMg)(O)	117.9120	4.053	2	117.9120	16.428	2	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OMn)(O)	C(CCHH)(OMn)(O)	C(COO)2(H)2	C(CCHH)(OMn)(O)	C(CCHH)(OMn)(O)	113.9617	0.464	3	113.9617	0.216	3	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(ONi)(O)	C(CCHH)(ONi)(O)	C(COO)2(H)2	C(CCHH)(ONi)(O)	C(CCHH)(ONi)(O)	120.1058	3.086	11	120.1058	9.521	11	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OOs)(O)	C(CCHH)(OOs)(O)	C(COO)2(H)2	C(CCHH)(OOs)(O)	C(CCHH)(OOs)(O)	117.5100	0.000	1	117.5100	0.000	1	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OPd)(O)	C(CCHH)(OPd)(O)	C(COO)2(H)2	C(CCHH)(OPd)(O)	C(CCHH)(OPd)(O)	114.0525	3.837	2	114.0525	14.726	2	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OPt)(O)	C(CCHH)(OPt)(O)	C(COO)2(H)2	C(CCHH)(OPt)(O)	C(CCHH)(OPt)(O)	112.0680	0.000	1	112.0680	0.000	1	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(ORe)(O)	C(CCHH)(ORe)(O)	C(COO)2(H)2	C(CCHH)(ORe)(O)	C(CCHH)(ORe)(O)	120.6880	2.274	2	120.6880	5.171	2	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(ORu)(O)	C(CCHH)(ORu)(O)	C(COO)2(H)2	C(CCHH)(ORu)(O)	C(CCHH)(ORu)(O)	122.7930	0.000	1	122.7930	0.000	1	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OZn)(O)	C(CCHH)(OZn)(O)	C(COO)2(H)2	C(CCHH)(OZn)(O)	C(CCHH)(OZn)(O)	119.7106	3.914	5	119.7106	15.321	5	115.7319	20.299	94	115.5436	20.468	98	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:1:	4:2:2:	C-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C-4:O-2:O-2:	C(COO)2(H)2	C(CCHH)(OZn)(O)	C(CCHH)(OZn)2	C(COO)2(H)2	C(CCHH)(OZn)(O)	C(CCHH)(OZn)2	115.0080	0.000	1	115.0080	0.000	1	115.0080	0.000	1	115.0080	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:2:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OCo)(OH)	C(CCHH)(OCo)(O)	C(COO)2(H)2	C(CCHH)(OCo)(OH)	C(CCHH)(OCo)(O)	120.6710	0.000	1	120.6710	0.000	1	119.6807	25.293	3	119.6807	25.293	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:2:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OCo)(ORe)	C(CCHH)(ORe)(O)	C(COO)2(H)2	C(CCHH)(OCo)(ORe)	C(CCHH)(ORe)(O)	124.1410	0.000	1	124.1410	0.000	1	119.6807	25.293	3	119.6807	25.293	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:2:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:O-2:O-1:	C(COO)2(H)2	C(CCHH)(OCu)(ORe)	C(CCHH)(ORe)(O)	C(COO)2(H)2	C(CCHH)(OCu)(ORe)	C(CCHH)(ORe)(O)	114.2300	0.000	1	114.2300	0.000	1	119.6807	25.293	3	119.6807	25.293	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:2:2:	4:2:2:	C-3:C-3:H-1:H-1:	C-4:O-2:O-2:	C-4:O-2:O-2:	C(COO)2(H)2	C(CCHH)(OCu)(OH)	C(CCHH)(OCu)(OH)	C(COO)2(H)2	C(CCHH)(OCu)(OH)	C(CCHH)(OCu)(OH)	116.8850	0.000	1	116.8850	0.000	1	116.8850	0.000	1	116.8850	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:1:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:H-1:H-1:	C(CCH)(CHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(H)2	C(CCH)(CHH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(H)2	89.0799	0.000	1	89.0799	0.000	1	89.0799	0.000	1	106.2399	588.935	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:1:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-1:O-1:	C(CCH)(COO)(H)2	C(CCHH)(COO)(H)	C(CCHH)(O)2	C(CCH)(COO)(H)2	C(CCHH)(COO)(H)	C(CCHH)(O)2	123.4000	0.000	1	123.4000	0.000	1	123.4000	0.000	1	106.2399	588.935	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:N-2:O-1:	C(CNO)2(F)(H)	C(CCFH)(NCH)(O)	C(CCFH)(NC)(O)	C(CNO)2(F)(H)	C(CCFH)(NCH)(O)	C(CCFH)(NC)(O)	111.0190	0.704	2	111.0190	0.496	2	111.0190	0.496	2	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(CNO)(COO)(F)(H)	C(CCFH)(NCH)(O)	C(CCFH)(OC)(O)	C(CNO)(COO)(F)(H)	C(CCFH)(NCH)(O)	C(CCFH)(OC)(O)	108.1020	0.000	1	108.1020	0.000	1	108.1020	0.000	1	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C-4:O-2:O-1:	C(CClC)(COO)(H)2	C(CCHH)(CCH)(Cl)	C(CCHH)(OH)(O)	C(CClC)(COO)(H)2	C(CCHH)(CCH)(Cl)	C(CCHH)(OH)(O)	111.4770	0.000	1	111.4770	0.000	1	111.4770	0.000	1	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(OC)(O)	110.8570	0.000	1	110.8570	0.000	1	113.5698	9.207	13	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(OSi)(O)	C(CCH)(COO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(OSi)(O)	110.6990	0.000	1	110.6990	0.000	1	113.5698	9.207	13	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(OC)(O)	113.3618	3.007	5	113.3618	9.043	5	113.5698	9.207	13	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(OH)(O)	C(CCH)(COO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(OH)(O)	114.1562	3.284	5	114.1562	10.788	5	113.5698	9.207	13	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(ONi)(O)	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(ONi)(O)	117.2610	0.000	1	117.2610	0.000	1	113.5698	9.207	13	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:O-2:O-1:	C(CCO)(COO)(H)2	C(CCHH)(CCH)(O)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	C(CCHH)(CCH)(O)	C(CCHH)(OC)(O)	112.5270	0.098	2	112.5270	0.010	2	112.2630	0.214	3	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:O-1:	C-4:O-2:O-1:	C(CCO)(COO)(H)2	C(CCHH)(CCP)(O)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	C(CCHH)(CCP)(O)	C(CCHH)(OC)(O)	111.7350	0.000	1	111.7350	0.000	1	112.2630	0.214	3	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(CNO)(COO)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(OC)(O)	C(CNO)(COO)(H)2	C(CCHH)(NCH)(O)	C(CCHH)(OC)(O)	111.5540	0.000	1	111.5540	0.000	1	111.5540	0.000	1	112.6841	7.571	21	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:2:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-2:	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(ORu)2	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(ORu)2	118.4815	0.573	2	118.4815	0.329	2	117.5607	2.708	3	117.5607	2.708	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:2:2:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-2:	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(OU)2	C(CCH)(COO)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(OU)2	115.7190	0.000	1	115.7190	0.000	1	117.5607	2.708	3	117.5607	2.708	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:Cl-1:Cl-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(Cl)2	C(CCl2C)(NCH)(O)	C(CCl2C)(NCH)(O)	C(CNO)2(Cl)2	C(CCl2C)(NCH)(O)	C(CCl2C)(NCH)(O)	111.7460	0.000	1	111.7460	0.000	1	111.7460	0.000	1	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:F-1:F-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(F)2	C(CCFF)(NCH)(O)	C(CCFF)(NCH)(O)	C(CNO)2(F)2	C(CCFF)(NCH)(O)	C(CCFF)(NCH)(O)	109.2240	0.000	1	109.2240	0.000	1	117.9225	151.328	2	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:F-1:F-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(F)2	C(CCFF)(NFeC)(O)	C(CCFF)(NFeC)(O)	C(CNO)2(F)2	C(CCFF)(NFeC)(O)	C(CCFF)(NFeC)(O)	126.6210	0.000	1	126.6210	0.000	1	117.9225	151.328	2	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(F)(H)	C(CCFH)(NCH)(O)	C(CCFH)(NCH)(O)	C(CNO)2(F)(H)	C(CCFH)(NCH)(O)	C(CCFH)(NCH)(O)	108.8840	0.000	1	108.8840	0.000	1	115.4585	86.448	2	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:F-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(F)(H)	C(CCFH)(NCuC)(O)	C(CCFH)(NCuC)(O)	C(CNO)2(F)(H)	C(CCFH)(NCuC)(O)	C(CCFH)(NCuC)(O)	122.0330	0.000	1	122.0330	0.000	1	115.4585	86.448	2	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)2(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)	C(CCH)2(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)	111.9100	0.000	1	111.9100	0.000	1	116.8900	49.601	2	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)2(H)2	C(CCHH)(CSnH)(H)	C(CCHH)(CSnH)(H)	C(CCH)2(H)2	C(CCHH)(CSnH)(H)	C(CCHH)(CSnH)(H)	121.8700	0.000	1	121.8700	0.000	1	116.8900	49.601	2	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:O-1:	C(CCH)(CCO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCC)(O)	C(CCH)(CCO)(H)2	C(CCHH)(CCC)(H)	C(CCHH)(CCC)(O)	106.6770	0.000	1	106.6770	0.000	1	106.6770	0.000	1	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCH)(CNO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(NCC)(O)	C(CCH)(CNO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(NCC)(O)	108.4760	0.000	1	108.4760	0.000	1	112.2811	9.886	8	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCH)(CNO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(NCH)(O)	C(CCH)(CNO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)(NCH)(O)	112.8247	2.962	7	112.8247	8.776	7	112.2811	9.886	8	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NCH)(O)	C(CCHH)(NCH)(O)	C(CNO)2(H)2	C(CCHH)(NCH)(O)	C(CCHH)(NCH)(O)	110.6947	2.812	4	110.6947	7.907	4	117.2219	54.017	14	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NCoC)(O)	C(CCHH)(NCoC)(O)	C(CNO)2(H)2	C(CCHH)(NCoC)(O)	C(CCHH)(NCoC)(O)	120.5530	5.907	2	120.5530	34.895	2	117.2219	54.017	14	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NCuC)(O)	C(CCHH)(NCuC)(O)	C(CNO)2(H)2	C(CCHH)(NCuC)(O)	C(CCHH)(NCuC)(O)	125.4420	0.000	1	125.4420	0.000	1	117.2219	54.017	14	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NHH)(O)	C(CCHH)(NHH)(O)	C(CNO)2(H)2	C(CCHH)(NHH)(O)	C(CCHH)(NHH)(O)	111.3290	2.137	2	111.3290	4.566	2	117.2219	54.017	14	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NHN)(O)	C(CCHH)(NHN)(O)	C(CNO)2(H)2	C(CCHH)(NHN)(O)	C(CCHH)(NHN)(O)	109.2620	0.000	1	109.2620	0.000	1	117.2219	54.017	14	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NNiC)(O)	C(CCHH)(NNiC)(O)	C(CNO)2(H)2	C(CCHH)(NNiC)(O)	C(CCHH)(NNiC)(O)	123.8205	0.960	2	123.8205	0.921	2	117.2219	54.017	14	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NPdC)(O)	C(CCHH)(NPdC)(O)	C(CNO)2(H)2	C(CCHH)(NPdC)(O)	C(CCHH)(NPdC)(O)	126.1090	0.297	2	126.1090	0.088	2	117.2219	54.017	14	115.2773	44.457	30	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:4:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCH)(CCO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)2(O)	C(CCH)(CCO)(H)2	C(CCHH)(CCH)(H)	C(CCHH)2(O)	111.3585	4.224	2	111.3585	17.838	2	111.8307	9.588	3	111.6880	6.473	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:4:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:O-1:	C(CCH)(CCO)(H)2	C(CCHH)(CHN)(H)	C(CCHH)2(O)	C(CCH)(CCO)(H)2	C(CCHH)(CHN)(H)	C(CCHH)2(O)	112.7750	0.000	1	112.7750	0.000	1	111.8307	9.588	3	111.6880	6.473	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:4:1:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:N-4:H-1:	C(CCH)(CHN)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(NC3)(H)	C(CCH)(CHN)(H)2	C(CCHH)(CHH)(H)	C(CCHH)(NC3)(H)	111.2600	0.000	1	111.2600	0.000	1	111.2600	0.000	1	111.6880	6.473	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:1:	4:4:3:	C-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCC)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)2(CCH)	C(CCC)(CCH)(H)2	C(CCHH)(CCH)(H)	C(CCHH)2(CCH)	111.7490	0.000	1	111.7490	0.000	1	111.7490	0.000	1	111.7490	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:N-2:	C-4:O-2:O-1:	C(CCN)(COO)(H)2	C(CCHH)(COO)(NN)	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	C(CCHH)(COO)(NN)	C(CCHH)(OC)(O)	113.6430	0.000	1	113.6430	0.000	1	113.6430	0.000	1	112.8643	0.515	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:O-2:	C-4:O-2:O-1:	C(CCO)(COO)(H)2	C(CCHH)(CCC)(OH)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	C(CCHH)(CCC)(OH)	C(CCHH)(OC)(O)	112.7210	0.000	1	112.7210	0.000	1	112.7210	0.000	1	112.8643	0.515	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:O-2:O-1:	C(CNO)(COO)(H)2	C(CCHH)(NPtH)(ON)	C(CCHH)(OC)(O)	C(CNO)(COO)(H)2	C(CCHH)(NPtH)(ON)	C(CCHH)(OC)(O)	112.2290	0.000	1	112.2290	0.000	1	112.2290	0.000	1	112.8643	0.515	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-3:C-2:	C-4:C-3:H-1:	C(CCC)(CCH)(H)2	C(CCHH)(CSiC)(CC)	C(CCHH)(CHH)(H)	C(CCC)(CCH)(H)2	C(CCHH)(CSiC)(CC)	C(CCHH)(CHH)(H)	113.3650	0.000	1	113.3650	0.000	1	113.3650	0.000	1	113.5204	59.593	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:C-3:H-1:	C(CCH)(CNN)(H)2	C(CCHH)(NCC)(NC)	C(CCHH)(CHN)(H)	C(CCH)(CNN)(H)2	C(CCHH)(NCC)(NC)	C(CCHH)(CHN)(H)	106.8345	1.447	2	106.8345	2.095	2	106.8345	2.095	2	113.5204	59.593	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:N-3:O-1:	C(CNO)2(H)2	C(CCHH)(NCuC)(OCa)	C(CCHH)(NCuC)(O)	C(CNO)2(H)2	C(CCHH)(NCuC)(OCa)	C(CCHH)(NCuC)(O)	125.5450	0.000	1	125.5450	0.000	1	125.5450	0.000	1	113.5204	59.593	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:O-3:O-2:	C-4:C-3:H-1:	C(CCH)(COO)(H)2	C(CCHH)(ORu2)(ORu)	C(CCHH)(CHH)(H)	C(CCH)(COO)(H)2	C(CCHH)(ORu2)(ORu)	C(CCHH)(CHH)(H)	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	113.5204	59.593	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:3:2:	C-3:C-3:F-1:F-1:	C-4:C-3:O-2:	C-4:C-3:O-2:	C(CCO)2(F)2	C(CCFF)(CCH)(OC)	C(CCFF)(CCH)(OC)	C(CCO)2(F)2	C(CCFF)(CCH)(OC)	C(CCFF)(CCH)(OC)	123.7910	0.000	2	123.7910	0.000	2	123.7910	0.000	2	118.3063	44.113	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:3:2:	C-3:C-3:H-1:H-1:	C-4:N-3:N-2:	C-4:N-3:N-2:	C(CNN)2(H)2	C(CCHH)(NHH)(NO)	C(CCHH)(NHH)(NO)	C(CNN)2(H)2	C(CCHH)(NHH)(NO)	C(CCHH)(NHH)(NO)	110.3710	0.000	1	110.3710	0.000	1	110.3710	0.000	1	118.3063	44.113	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:2:	4:3:2:	C-3:C-3:H-1:H-1:	C-4:N-3:O-2:	C-4:N-3:O-2:	C(CNO)2(H)2	C(CCHH)(NHH)(OCu)	C(CCHH)(NHH)(OCu)	C(CNO)2(H)2	C(CCHH)(NHH)(OCu)	C(CCHH)(NHH)(OCu)	115.2720	0.000	1	115.2720	0.000	1	115.2720	0.000	1	118.3063	44.113	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CCHH)(CCH)(COO)	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	C(CCHH)(CCH)(COO)	C(CCHH)(OH)(O)	113.9425	1.794	2	113.9425	3.218	2	113.9440	1.609	3	114.3950	1.862	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CCHH)(CHH)(COO)	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	C(CCHH)(CHH)(COO)	C(CCHH)(OH)(O)	113.9470	0.000	1	113.9470	0.000	1	113.9440	1.609	3	114.3950	1.862	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C-4:O-2:O-1:	C(CCN)(COO)(H)2	C(CCHH)(COO)(NCO)	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	C(CCHH)(COO)(NCO)	C(CCHH)(OC)(O)	114.6656	1.487	5	114.6656	2.210	5	114.6656	2.210	5	114.3950	1.862	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:3:1:	C-3:C-3:F-1:F-1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C(CCC)(CNO)(F)2	C(CCFF)(CClH)(CCC)	C(CCFF)(NCH)(O)	C(CCC)(CNO)(F)2	C(CCFF)(CClH)(CCC)	C(CCFF)(NCH)(O)	116.3280	0.000	1	116.3280	0.000	1	116.3280	0.000	1	116.3280	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:3:3:	C-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C-4:N-3:N-3:	C(CNN)2(H)2	C(CCHH)(NCC)2	C(CCHH)(NCC)2	C(CNN)2(H)2	C(CCHH)(NCC)2	C(CCHH)(NCC)2	119.2630	0.000	1	119.2630	0.000	1	119.2630	0.000	1	119.2630	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:4:1:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:C-4:O-1:	C(CCC)(CCO)(H)2	C(CCHH)(CCC)2	C(CCHH)2(O)	C(CCC)(CCO)(H)2	C(CCHH)(CCC)2	C(CCHH)2(O)	111.5520	0.000	1	111.5520	0.000	1	111.5520	0.000	1	111.5520	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:4:3:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:C-4:C-3:	C(CCC)2(H)2	C(CCHH)(CCC)(CCO)	C(CCHH)2(CCC)	C(CCC)2(H)2	C(CCHH)(CCC)(CCO)	C(CCHH)2(CCC)	114.0300	0.000	1	114.0300	0.000	1	110.6320	23.093	2	110.6320	23.093	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:3:	4:4:3:	C-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C-4:C-4:C-3:	C(CCC)2(H)2	C(CCHH)(CCN)(CCO)	C(CCHH)(CH3)(CCH)	C(CCC)2(H)2	C(CCHH)(CCN)(CCO)	C(CCHH)(CH3)(CCH)	107.2340	0.000	1	107.2340	0.000	1	110.6320	23.093	2	110.6320	23.093	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:4:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:O-2:O-1:	C(CCN)(COO)(H)2	C(CCHH)(NNiO)(CH3)	C(CCHH)(ONi)(O)	C(CCN)(COO)(H)2	C(CCHH)(NNiO)(CH3)	C(CCHH)(ONi)(O)	124.0840	0.921	2	124.0840	0.848	2	119.0365	34.479	4	116.5893	21.637	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:4:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:O-2:O-1:	C(CCN)(COO)(H)2	C(CCHH)(NReN)(CH3)	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	C(CCHH)(NReN)(CH3)	C(CCHH)(OC)(O)	113.9890	0.824	2	113.9890	0.680	2	119.0365	34.479	4	116.5893	21.637	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:4:	4:2:1:	C-3:C-3:H-1:H-1:	S-4:C-3:C-4:	C-4:N-2:O-1:	C(CCS)(CNO)(H)2	C(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCHH)(NC)(O)	C(CCS)(CNO)(H)2	C(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCHH)(NC)(O)	114.1420	0.192	4	114.1420	0.037	4	114.1420	0.037	4	116.5893	21.637	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:4:	4:4:2:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:C-4:N-2:	C(CCN)2(H)2	C(CCHH)(NNiN)(CH3)	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	C(CCHH)(NNiN)(CH3)	C(CCHH)(CH3)(NN)	114.6605	1.235	2	114.6605	1.526	2	114.6605	1.526	2	117.9860	33.940	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:3:4:	4:4:2:	C-3:C-3:H-1:H-1:	C-4:N-3:C-4:	C-4:C-4:O-2:	C(CCN)(CCO)(H)2	C(CCHH)(NAlC)(CH3)	C(CCHH)(CH3)(OAl)	C(CCN)(CCO)(H)2	C(CCHH)(NAlC)(CH3)	C(CCHH)(CH3)(OAl)	124.6370	0.000	1	124.6370	0.000	1	124.6370	0.000	1	117.9860	33.940	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	3:4:1:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-3:C-4:H-1:	C(CC[5]O)(CCH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]H)(CCHH)(H)	C(CC[5]O)(CCH)(H)2	C(C[5]C[5]2Fe)(CCHH)(O)	C(CC[5]H)(CCHH)(H)	111.7430	0.000	1	111.7430	0.000	1	111.7430	0.000	1	111.7430	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	3:4:3:	C-3:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CC[6]O)(H)2	C(C[6]N[6]O[6]H)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)	C(CC[6a]C)(CC[6]O)(H)2	C(C[6]N[6]O[6]H)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CCO)(COO)(H)2	C(CCHH)(CHHS)(O)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	C(CCHH)(CHHS)(O)	C(CCHH)(OC)(O)	111.3080	0.334	2	111.3080	0.111	2	113.7760	18.329	3	113.7760	18.329	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CCO)(COO)(H)2	C(CC[6]HH)(CCHH)(O)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	C(CC[6]HH)(CCHH)(O)	C(CCHH)(OC)(O)	118.7120	0.000	1	118.7120	0.000	1	113.7760	18.329	3	113.7760	18.329	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CCH)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CCHH)(CC3)(O)	C(CCHH)(CCH)(H)	113.4660	6.572	2	113.4660	43.189	2	113.4302	13.113	5	113.6042	10.672	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CCH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CC[5,6]HH)(CCHH)(O)	C(CCHH)(CCH)(H)	114.6475	0.128	2	114.6475	0.016	2	113.4302	13.113	5	113.6042	10.672	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CCH)(CCO)(H)2	C(CC[5]HO)(CCHH)(O)	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	C(CC[5]HO)(CCHH)(O)	C(CCHH)(CCH)(H)	110.9240	0.000	1	110.9240	0.000	1	113.4302	13.113	5	113.6042	10.672	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:N-3:O-1:	C(CCO)(CNO)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(NCH)(O)	C(CCO)(CNO)(H)2	C(CCHH)(CH3)(O)	C(CCHH)(NCH)(O)	114.4740	0.000	1	114.4740	0.000	1	114.4740	0.000	1	113.6042	10.672	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:3:3:	C-3:C-3:H-1:H-1:	C[6]-4:C-4:O-1:	C-4:C-3:C-3:	C(CC[6]O)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C(CCHH)(CCH)(COO)	C(CC[6]O)(CCC)(H)2	C(C[6]C[6]2C)(CCHH)(O)	C(CCHH)(CCH)(COO)	107.6050	0.000	1	107.6050	0.000	1	107.6050	0.000	1	107.6050	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:4:1:	C-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCO)2(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CH3)(O)	C(CCO)2(H)2	C(CCHH)(CH3)(O)	C(CCHH)(CH3)(O)	120.9155	1.499	6	120.9155	2.248	6	120.9155	2.248	6	120.9155	2.248	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:1:	4:4:3:	C-3:C-3:H-1:H-1:	C[3]-4:C-4:O-1:	C-4:C-4:C-3:	C(CC[3]O)(CCC)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(O)	C(CCHH)(CH3)(CHH)	C(CC[3]O)(CCC)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(O)	C(CCHH)(CH3)(CHH)	116.0040	0.000	1	116.0040	0.000	1	116.0040	0.000	1	116.0040	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:2:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:O-2:O-1:	C(CCN)(COO)(H)2	C(CCHH)(CH3)(NN)	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	C(CCHH)(CH3)(NN)	C(CCHH)(OC)(O)	112.7443	0.704	6	112.7443	0.496	6	112.7443	0.496	6	112.7443	0.496	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:2:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-2:	C-4:C-3:H-1:	C(CCC)(CCH)(H)2	C(CCCH)(CCHH)(CRu)	C(CCHH)(CHH)(H)	C(CCC)(CCH)(H)2	C(CCCH)(CCHH)(CRu)	C(CCHH)(CHH)(H)	115.8790	0.000	1	115.8790	0.000	1	115.8790	0.000	1	114.1875	5.722	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:2:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:C-3:H-1:	C(CCH)(CCN)(H)2	C(CCHH)(CF3)(NN)	C(CCHH)(CHH)(H)	C(CCH)(CCN)(H)2	C(CCHH)(CF3)(NN)	C(CCHH)(CHH)(H)	112.4960	0.000	1	112.4960	0.000	1	112.4960	0.000	1	114.1875	5.722	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:2:	4:4:2:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:C-4:N-2:	C(CCN)2(H)2	C(CCHH)(CH3)(NN)	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	C(CCHH)(CH3)(NN)	C(CCHH)(CH3)(NN)	113.8820	0.000	1	113.8820	0.000	1	113.4395	0.392	2	118.9982	18.753	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:2:	4:4:2:	C-3:C-3:H-1:H-1:	C-4:C-4:N-2:	C-4:C-4:N-2:	C(CCN)2(H)2	C(CCHH)(CH3)(NO)	C(CCHH)(CH3)(NO)	C(CCN)2(H)2	C(CCHH)(CH3)(NO)	C(CCHH)(CH3)(NO)	112.9970	0.000	1	112.9970	0.000	1	113.4395	0.392	2	118.9982	18.753	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:2:	4:4:2:	C-3:C-3:H-1:H-1:	C-4:C-4:O-2:	C-4:C-4:O-2:	C(CCO)2(H)2	C(CCHH)(CF3)(OCo)	C(CCHH)(CF3)(OCo)	C(CCO)2(H)2	C(CCHH)(CF3)(OCo)	C(CCHH)(CF3)(OCo)	121.7775	0.475	4	121.7775	0.226	4	121.7775	0.226	4	118.9982	18.753	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5]2W)(CCHH)(CCH)	C(C[6a]C[6a]2)(CCHH)(O)	C(CC[6a]O)(CC[5]C)(H)2	C(C[5]C[5]2W)(CCHH)(CCH)	C(C[6a]C[6a]2)(CCHH)(O)	112.8830	0.000	1	112.8830	0.000	1	112.8830	0.000	1	111.8978	0.737	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	3:4:1:	C-3:C-3:H-1:H-1:	N[6]-4:C-4:C-3:	C-3:C-4:H-1:	C(CN[6]C)(CCH)(H)2	C(N[6]C[6]2H)(CCHH)(CBH)	C(CC[6a]H)(CCHH)(H)	C(CN[6]C)(CCH)(H)2	C(N[6]C[6]2H)(CCHH)(CBH)	C(CC[6a]H)(CCHH)(H)	111.6515	0.760	4	111.6515	0.578	4	111.6515	0.578	4	111.8978	0.737	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	C(CCHH)(ONi)(O)	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	C(CCHH)(ONi)(O)	116.5540	0.000	1	116.5540	0.000	1	116.2425	0.194	2	115.2050	2.690	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	C(CCHH)(OPd)(O)	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	C(CCHH)(OPd)(O)	115.9310	0.000	1	115.9310	0.000	1	116.2425	0.194	2	115.2050	2.690	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:O-2:O-1:	C(CC[5]C)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(CHH)	C(CCHH)(OC)(O)	C(CC[5]C)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(CHH)	C(CCHH)(OC)(O)	112.3860	0.000	1	112.3860	0.000	1	112.3860	0.000	1	115.2050	2.690	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	P-4:C-4:C-3:	C-4:O-2:O-1:	C(CCP)(COO)(H)2	C(PC[6a]3)(CCHH)(COO)	C(CCHH)(OC)(O)	C(CCP)(COO)(H)2	C(PC[6a]3)(CCHH)(COO)	C(CCHH)(OC)(O)	115.8840	0.000	1	115.8840	0.000	1	115.8840	0.000	1	115.2050	2.690	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:2:1:	C-3:C-3:H-1:H-1:	P[5]-4:C-4:C-3:	C-4:O-2:O-1:	C(CP[5]C)(COO)(H)2	C(P[5]N[5]2O)(CCHH)(CHH)	C(CCHH)(OC)(O)	C(CP[5]C)(COO)(H)2	C(P[5]N[5]2O)(CCHH)(CHH)	C(CCHH)(OC)(O)	115.2700	0.000	1	115.2700	0.000	1	115.2700	0.000	1	115.2050	2.690	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:2:2:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:O-2:O-2:	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	C(CCHH)(OPd)2	C(CCC)(COO)(H)2	C(CCHH)(CH3)(CHH)	C(CCHH)(OPd)2	117.4910	0.027	2	117.4910	0.001	2	117.4910	0.001	2	117.4910	0.001	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:3:1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-3:H-1:	C(CCC)(CCH)(H)2	C(CCHH)(CHHP)(CIrC)	C(CCHH)(CCH)(H)	C(CCC)(CCH)(H)2	C(CCHH)(CHHP)(CIrC)	C(CCHH)(CCH)(H)	106.2160	0.000	1	106.2160	0.000	1	106.2160	0.000	1	106.2160	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:3:3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-3:C-3:	C(CCC)2(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CHN)(CHO)	C(CCC)2(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)(CHN)(CHO)	105.7400	0.000	1	105.7400	0.000	1	105.7400	0.000	1	111.1450	58.428	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:3:3:	C-3:C-3:H-1:H-1:	C[5]-4:C-4:C-3:	C-4:C-3:C-3:	C(CC[5]C)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CCHH)(CCH)(COO)	C(CC[5]C)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(CHH)	C(CCHH)(CCH)(COO)	116.5500	0.000	1	116.5500	0.000	1	116.5500	0.000	1	111.1450	58.428	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:4:1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-4:H-1:	C(CCC)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)2(H)	C(CCC)(CCH)(H)2	C(CCHH)(CH3)(CCH)	C(CCHH)2(H)	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:1:1:	4:4:3:	4:4:3:	C-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-4:C-3:	C(CCC)2(H)2	C(CCCH)(CCHH)(CCH)	C(CCHH)2(CCH)	C(CCC)2(H)2	C(CCCH)(CCHH)(CCH)	C(CCHH)2(CCH)	102.1270	0.000	1	102.1270	0.000	1	102.1270	0.000	1	102.1270	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:2:4:	4:2:1:	C-3:C-3:S-2:H-1:	C[6a]-3:N-2:C-4:	C-4:O-2:O-1:	C(CC[6a]N)(COO)(SC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHS)	C(CCHS)(OC)(O)	C(CC[6a]N)(COO)(SC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHS)	C(CCHS)(OC)(O)	114.0625	1.592	2	114.0625	2.534	2	114.0625	2.534	2	114.0625	2.534	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:1:	3:4:1:	C-3:C-3:O-2:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCH)(OH)(H)	C(CC[5a]C[6a])(CCHO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)(CCH)(OH)(H)	C(CC[5a]C[6a])(CCHO)(H)	C(C[6a]C[6a]2)(CCHO)(O)	107.9040	0.000	1	107.9040	0.000	1	107.9040	0.000	1	108.6535	1.124	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:1:	3:4:1:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]O)2(ON[6])(H)	C(C[6a]C[6a]2)(CCHO)(O)	C(C[6a]C[6a]2)(CCHO)(O)	109.4030	0.000	1	109.4030	0.000	1	109.4030	0.000	1	108.6535	1.124	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:1:	4:2:1:	C-3:C-3:N-2:H-1:	N-3:C-4:O-1:	C-4:O-2:O-1:	C(CNO)(COO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	C(CCHN)(OC)(O)	C(CNO)(COO)(NC)(H)	C(NC[6a]H)(CCHN)(O)	C(CCHN)(OC)(O)	106.5060	0.000	1	106.5060	0.000	1	106.5060	0.000	1	106.5060	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:1:	4:3:1:	C-3:C-3:C-2:H-1:	N-3:C-4:O-1:	C-4:N-3:O-1:	C(CNO)2(CN)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(NCH)(O)	C(CNO)2(CN)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(NCH)(O)	107.4600	0.000	1	107.4600	0.000	1	107.4600	0.000	1	109.9543	5.255	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:1:	4:3:1:	C-3:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C-4:N-3:O-1:	C(CC[6a]O)(CNO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	C(CCHS)(NCC)(O)	C(CC[6a]O)(CNO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(O)	C(CCHS)(NCC)(O)	111.2015	1.085	2	111.2015	1.178	2	111.2015	1.178	2	109.9543	5.255	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:1:	4:3:2:	C-3:C-3:O-2:H-1:	N-3:C-4:O-1:	C-4:C-3:O-2:	C(CCO)(CNO)(OC)(H)	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CHH)(OC)	C(CCO)(CNO)(OC)(H)	C(NC[6a]H)(CCHO)(O)	C(CCHO)(CHH)(OC)	110.7530	1.216	18	110.7530	1.478	18	110.7530	1.478	18	110.7530	1.478	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:3:	3:4:1:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	C(C[6a]C[6a]2)(CCHO)(O)	C(CC[6a]C)(CC[6a]O)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	C(C[6a]C[6a]2)(CCHO)(O)	110.1000	0.000	1	110.1000	0.000	1	110.1000	0.000	1	110.1000	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:3:	4:2:1:	C-3:C-3:O-2:H-1:	C-3:C-4:N-3:	C-4:O-2:O-1:	C(CCN)(COO)(OH)(H)	C(CC[6a]H)(CCHO)(NOO)	C(CCHO)(OC)(O)	C(CCN)(COO)(OH)(H)	C(CC[6a]H)(CCHO)(NOO)	C(CCHO)(OC)(O)	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	3:4:3:	4:3:1:	C-3:C-3:O-2:H-1:	C[6a]-3:C-4:C-3:	C-4:N-3:O-1:	C(CC[6a]C)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	C(CCHO)(NCH)(O)	C(CC[6a]C)(CNO)(OH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)	C(CCHO)(NCH)(O)	112.8700	0.000	1	112.8700	0.000	1	112.8700	0.000	1	112.8700	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:1:1:	4:1:1:	C-3:C-3:O-2:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(COO)2(OH)(H)	C(CCHO)(O)2	C(CCHO)(O)2	C(COO)2(OH)(H)	C(CCHO)(O)2	C(CCHO)(O)2	106.6340	0.000	1	106.6340	0.000	1	106.6340	0.000	1	106.6340	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:2:1:	4:1:1:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(COO)2(OH)(H)	C(CCHO)(OH)(O)	C(CCHO)(O)2	C(COO)2(OH)(H)	C(CCHO)(OH)(O)	C(CCHO)(O)2	110.7280	0.984	2	110.7280	0.969	2	110.7280	0.969	2	110.7280	0.969	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:2:1:	4:2:1:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(OC)(H)	C(CCHO)(OC)(O)	C(CCHO)(OC)(O)	C(COO)2(OC)(H)	C(CCHO)(OC)(O)	C(CCHO)(OC)(O)	110.7771	0.875	7	110.7771	0.766	7	110.8993	1.071	9	110.8993	1.071	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:2:1:	4:2:1:	C-3:C-3:O-2:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(OH)(H)	C(CCHO)(OCu)(O)	C(CCHO)(OCu)(O)	C(COO)2(OH)(H)	C(CCHO)(OCu)(O)	C(CCHO)(OCu)(O)	111.3270	1.871	2	111.3270	3.501	2	110.8993	1.071	9	110.8993	1.071	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:1:	4:2:1:	C-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:N-2:O-1:	C(CNO)2(CN)(H)	C(CCCH)(NCH)(O)	C(CCCH)(NC)(O)	C(CNO)2(CN)(H)	C(CCCH)(NCH)(O)	C(CCCH)(NC)(O)	106.1390	0.000	1	106.1390	0.000	1	106.1390	0.000	1	109.4977	9.146	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:1:	4:2:1:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(OSi)(H)	C(CCHO)(CCH)(H)	C(CCHO)(OC)(O)	C(CCH)(COO)(OSi)(H)	C(CCHO)(CCH)(H)	C(CCHO)(OC)(O)	111.1770	1.171	2	111.1770	1.371	2	111.1770	1.371	2	109.4977	9.146	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:1:	4:3:1:	C-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CNO)2(CN)(H)	C(CCCH)(NCH)(O)	C(CCCH)(NCH)(O)	C(CNO)2(CN)(H)	C(CCCH)(NCH)(O)	C(CCCH)(NCH)(O)	108.9830	0.000	1	108.9830	0.000	1	108.9830	0.000	1	110.2303	3.059	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:1:	4:3:1:	C-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:N-3:S-1:	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCC)(O)	C(CCCH)(NCH)(S)	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCC)(O)	C(CCCH)(NCH)(S)	112.0087	0.408	3	112.0087	0.166	3	110.3662	3.435	6	110.2303	3.059	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:1:	4:3:1:	C-3:C-3:C-2:H-1:	C-4:N-3:O-1:	C-4:N-3:S-1:	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCH)(O)	C(CCCH)(NCH)(S)	C(CNO)(CNS)(CN)(H)	C(CCCH)(NCH)(O)	C(CCCH)(NCH)(S)	108.7237	0.572	3	108.7237	0.327	3	110.3662	3.435	6	110.2303	3.059	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:1:	4:3:1:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)2(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(H)	110.8243	2.106	3	110.8243	4.434	3	110.8243	4.434	3	110.2303	3.059	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:1:	4:3:1:	C-3:C-3:O-2:H-1:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCH)(CNO)(OSi)(H)	C(CCHO)(CCH)(H)	C(CCHO)(NHH)(O)	C(CCH)(CNO)(OSi)(H)	C(CCHO)(CCH)(H)	C(CCHO)(NHH)(O)	108.8800	0.000	1	108.8800	0.000	1	108.8800	0.000	1	110.2303	3.059	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:2:	4:4:1:	C-3:C-3:O-2:H-1:	C-4:C-3:O-2:	C-4:C-4:O-1:	C(CCO)2(OC)(H)	C(CCHO)(CCH)(OSi)	C(CCHH)(CCHO)(O)	C(CCO)2(OC)(H)	C(CCHO)(CCH)(OSi)	C(CCHH)(CCHO)(O)	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:3:3:	4:4:1:	C-3:C-3:O-2:H-1:	C-4:C-3:C-3:	C-4:C-4:O-1:	C(CCC)(CCO)(OH)(H)	C(CCHO)(CCH)(CHN)	C(CCHH)(CCHO)(O)	C(CCC)(CCO)(OH)(H)	C(CCHO)(CCH)(CHN)	C(CCHH)(CCHO)(O)	114.1970	0.000	1	114.1970	0.000	1	114.1970	0.000	1	114.1970	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:4:1:	3:4:1:	C-3:C-3:S-2:H-1:	C[3]-4:C-4:O-1:	N-3:C-4:O-1:	C(CC[3]O)(CNO)(SC)(H)	C(C[3]C[3]2H)(CCHS)(O)	C(NC[6a]C)(CCHS)(O)	C(CC[3]O)(CNO)(SC)(H)	C(C[3]C[3]2H)(CCHS)(O)	C(NC[6a]C)(CCHS)(O)	111.2410	0.000	1	111.2410	0.000	1	111.2410	0.000	1	111.2410	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:4:3:	4:3:1:	C-3:C-3:O-2:H-1:	C-4:C-4:C-3:	C-4:C-3:O-1:	C(CCC)(CCO)(OH)(H)	C(CCHO)(CH3)(CCH)	C(CCHO)(CCH)(O)	C(CCC)(CCO)(OH)(H)	C(CCHO)(CH3)(CCH)	C(CCHO)(CCH)(O)	109.8490	0.000	1	109.8490	0.000	1	109.8490	0.000	1	109.9925	0.041	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:1:	4:4:3:	4:3:1:	C-3:C-3:O-2:H-1:	C-4:Si-4:C-3:	C-4:N-3:O-1:	C(CSiC)(CNO)(OH)(H)	C(CCHO)(SiC3)(CCH)	C(CCHO)(NCH)(O)	C(CSiC)(CNO)(OH)(H)	C(CCHO)(SiC3)(CCH)	C(CCHO)(NCH)(O)	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	109.9925	0.041	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:2:	3:4:1:	4:2:1:	C-3:C-3:N-2:N-2:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]O)(COO)(NN)2	C(C[6a]C[6a]2)(CCNN)(O)	C(CCNN)(OC)(O)	C(CC[6a]O)(COO)(NN)2	C(C[6a]C[6a]2)(CCNN)(O)	C(CCNN)(OC)(O)	112.0650	0.000	1	112.0650	0.000	1	112.0650	0.000	1	112.0650	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:2:	4:2:1:	4:2:1:	C-3:C-3:O-2:O-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(OH)2	C(CCOO)(OC)(O)	C(CCOO)(OC)(O)	C(COO)2(OH)2	C(CCOO)(OC)(O)	C(CCOO)(OC)(O)	108.4560	0.107	2	108.4560	0.012	2	108.4560	0.012	2	108.4560	0.012	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:2:2:	4:3:1:	4:2:1:	C-3:C-3:O-2:O-2:	C-4:C-3:O-1:	C-4:S-2:S-1:	C(CCO)(CSS)(OC)2	C(CCOO)(CCH)(O)	C(CCOO)(SC)(S)	C(CCO)(CSS)(OC)2	C(CCOO)(CCH)(O)	C(CCOO)(SC)(S)	105.8600	0.000	1	105.8600	0.000	1	105.8600	0.000	1	105.8600	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	2:4:1:	4:1:1:	C-3:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:H-1:H-1:	C(CHH)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	C(CCHN)(H)2	C(CHH)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	C(CCHN)(H)2	113.6960	0.000	1	113.6960	0.000	1	113.6960	0.000	1	113.6960	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	2:4:4:	4:2:1:	C-3:C-3:C-3:H-1:	N-2:C-4:C-4:	C-4:O-2:O-1:	C(CC[6a]N)(CCN)(COO)(H)	C(NC[6a])(CCCH)(CF3)	C(CCCH)(OC)(O)	C(CC[6a]N)(CCN)(COO)(H)	C(NC[6a])(CCCH)(CF3)	C(CCCH)(OC)(O)	109.5020	0.000	1	109.5020	0.000	1	109.5020	0.000	1	109.5020	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:2:4:	4:2:1:	C-3:C-3:C-3:H-1:	C[5]-3:S-2:C-4:	C-4:O-2:O-1:	C(CC[5]S)(COO)2(H)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C(CCCH)(OC)(O)	C(CC[5]S)(COO)2(H)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C(CCCH)(OC)(O)	112.9905	0.617	2	112.9905	0.381	2	112.9905	0.381	2	112.7073	0.291	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:2:4:	4:2:1:	C-3:C-3:C-3:H-1:	C[6a]-3:N-2:C-4:	C-4:O-2:O-1:	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CCCH)(OC)(O)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CCCH)(OC)(O)	112.4240	0.413	2	112.4240	0.171	2	112.4240	0.171	2	112.7073	0.291	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:2:4:	4:3:1:	C-3:C-3:N-3:H-1:	C[6a]-3:N-2:C-4:	C-4:N-3:O-1:	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHN)	C(CCHN)(NCH)(O)	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHN)	C(CCHN)(NCH)(O)	117.4650	0.000	1	117.4650	0.000	1	117.4650	0.000	1	117.4650	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:2:4:	4:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:N-2:C-4:	C-4:C-4:O-1:	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CCCH)(CH3)(O)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CCCH)(CH3)(O)	113.1505	0.254	2	113.1505	0.064	2	113.1505	0.064	2	113.1505	0.064	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	2:4:4:	C-3:C-3:C-3:H-1:	C[6a]-3:N-3:C-4:	N-2:C-4:C-4:	C(CC[6a]N)(CCN)(COO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)	C(NC[6a])(CCCH)(CF3)	C(CC[6a]N)(CCN)(COO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)	C(NC[6a])(CCCH)(CF3)	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:2:4:	C-3:C-3:C-3:H-1:	C[5]-3:C[6a]-3:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	108.8155	0.606	2	108.8155	0.367	2	108.8155	0.367	2	107.5020	2.527	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:2:4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	106.1885	0.558	2	106.1885	0.311	2	106.1885	0.311	2	107.5020	2.527	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:3:4:	C-3:C-3:C-3:H-1:	B[5]-3:C-3:C-4:	B[5]-3:C-3:C-4:	C(CB[5]C)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CB[5]C)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(B[5]O[5]2)(CC[3]H)(CCCH)	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	110.7081	1.601	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:3:4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	109.7927	1.032	4	109.7927	1.065	4	110.4581	1.284	7	110.7081	1.601	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:3:4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)3(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[6a]C)3(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	111.3453	0.435	3	111.3453	0.189	3	110.4581	1.284	7	110.7081	1.601	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:4:1:	C-3:C-3:C-3:H-1:	B[5]-3:C-3:C-4:	C-3:C-4:H-1:	C(CB[5]C)(CCH)2(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	C(CB[5]C)(CCH)2(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	110.8295	1.044	2	110.8295	1.091	2	110.4375	1.120	4	110.8543	1.471	22	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:4:1:	C-3:C-3:C-3:H-1:	B[5]-3:C-3:C-4:	C-3:C-4:H-1:	C(CB[5]C)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	C(CB[5]C)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	110.0455	1.286	2	110.0455	1.654	2	110.4375	1.120	4	110.8543	1.471	22	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:	C(CC[6a]C)(CCH)2(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)(CCH)2(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	110.4016	1.213	10	110.4016	1.471	10	110.9469	1.570	18	110.8543	1.471	22	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	3:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C-3:C-4:H-1:	C(CC[6a]C)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(CC[3]H)(CCCH)(H)	111.6286	0.983	8	111.6286	0.966	8	110.9469	1.570	18	110.8543	1.471	22	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	4:2:1:	C-3:C-3:C-3:H-1:	C[5]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(CCCH)(OC)(O)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCCH)	C(CCCH)(OC)(O)	115.0880	0.625	2	115.0880	0.391	2	115.0880	0.391	2	114.7215	1.310	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	4:2:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C[4]-3:C-4:	C-4:O-2:O-1:	C(CC[6a]C[4])(CNN)(COO)(H)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	C(CCCH)(OC)(O)	C(CC[6a]C[4])(CNN)(COO)(H)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	C(CCCH)(OC)(O)	115.5800	0.000	1	115.5800	0.000	1	115.5800	0.000	1	114.7215	1.310	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	4:2:1:	C-3:C-3:C-3:H-1:	C[6a]-3:N-3:C-4:	C-4:O-2:O-1:	C(CC[6a]N)(CCN)(COO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)	C(CCCH)(OC)(O)	C(CC[6a]N)(CCN)(COO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)	C(CCCH)(OC)(O)	113.1300	0.000	1	113.1300	0.000	1	113.1300	0.000	1	114.7215	1.310	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	4:3:2:	C-3:C-3:C-3:H-1:	C[6a]-3:C[4]-3:C-4:	C-4:N-3:N-2:	C(CC[6a]C[4])(CNN)(COO)(H)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	C(CCCH)(NCS)(NS)	C(CC[6a]C[4])(CNN)(COO)(H)	C(C[6a]C[6a]2)(C[4]C[4]2)(CCCH)	C(CCCH)(NCS)(NS)	113.8420	0.000	1	113.8420	0.000	1	113.8420	0.000	1	113.8420	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:3:4:	4:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C-4:C-4:O-1:	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(CCCH)(CH3)(O)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(CCCH)(CH3)(O)	116.9965	0.425	2	116.9965	0.181	2	116.9965	0.181	2	116.9965	0.181	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CB[5]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	C(CC[3]H)(CCCH)(H)	C(CB[5]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	C(CC[3]H)(CCCH)(H)	110.1980	0.000	1	110.1980	0.000	1	110.7187	0.293	9	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCC)(CCH)2(H)	C(CBiSi)(CCCH)(H)	C(CBiSi)(CCCH)(H)	C(CCC)(CCH)2(H)	C(CBiSi)(CCCH)(H)	C(CBiSi)(CCCH)(H)	110.4860	0.000	1	110.4860	0.000	1	110.7187	0.293	9	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCH)3(H)	C(CC[3]H)(CCCH)(H)	C(CC[3]H)(CCCH)(H)	C(CCH)3(H)	C(CC[3]H)(CCCH)(H)	C(CC[3]H)(CCCH)(H)	110.1270	0.000	1	110.1270	0.000	1	110.7187	0.293	9	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCH)3(H)	C(CN[5a]C[3])(CCCH)(H)	C(CC[3]H)(CCCH)(H)	C(CCH)3(H)	C(CN[5a]C[3])(CCCH)(H)	C(CC[3]H)(CCCH)(H)	110.8470	0.779	2	110.8470	0.607	2	110.7187	0.293	9	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CC[6a]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)(CCH)2(H)	C(CC[3]H)(CCCH)(H)	C(CC[3]H)(CCCH)(H)	110.9908	0.495	4	110.9908	0.245	4	110.7187	0.293	9	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	108.9820	0.000	1	108.9820	0.000	1	108.9440	0.890	7	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)3(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)3(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	108.9377	1.033	6	108.9377	1.067	6	108.9440	0.890	7	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	N-3:C-4:O-1:	C(CC[6a]O)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	C(CC[6a]O)(CNO)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	115.4895	5.230	2	115.4895	27.358	2	115.4895	27.358	2	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C-3:C-3:C-3:H-1:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CC[6a]O)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	C(CC[6a]O)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	107.4030	0.000	1	107.4030	0.000	1	107.4030	0.000	1	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	N[6]-3:C-4:O-1:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)2(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)2(H)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(N[6]C[6]2)(CC[6a]CH)(O)	108.6460	0.000	1	108.6460	0.000	1	108.6460	0.000	1	110.3052	6.025	20	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:2:1:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCH)(COO)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(OH)(O)	C(CCH)(COO)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(OH)(O)	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	110.7871	3.002	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	N[5a]-3:C-4:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(CC[6a]CH)(OC)(O)	110.6477	1.720	13	110.6477	2.957	13	110.6477	2.957	13	110.7871	3.002	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:1:	C-3:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CCH)3(H)	C(CN[5a]C)(CCCH)(H)	C(CCCH)(CCH)(H)	C(CCH)3(H)	C(CN[5a]C)(CCCH)(H)	C(CCCH)(CCH)(H)	115.0215	2.248	2	115.0215	5.053	2	115.0215	5.053	2	111.7171	8.948	13	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CCH)2(NCS)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(CHH)(H)	C(CCH)2(NCS)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(CHH)(H)	114.4300	0.000	1	114.4300	0.000	1	114.4300	0.000	1	111.7171	8.948	13	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:1:	C-3:N-3:C-3:F-1:	C[6a]-3:C-4:O-1:	C-4:N-3:O-1:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(CCFN)(O)	C(CCFN)(NCH)(O)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(CCFN)(O)	C(CCFN)(NCH)(O)	107.5205	0.002	2	107.5205	0.000	2	107.5205	0.000	2	111.7171	8.948	13	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:1:	C[6]-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:N-3:O-1:	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(CC[6]CH)(NC[6a]H)(O)	C(C[6]C[6]2)(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(CC[6]CH)(O)	C(CC[6]CH)(NC[6a]H)(O)	111.9977	3.391	4	111.9977	11.502	4	111.9977	11.502	4	111.7171	8.948	13	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:1:	N[5a]-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:N-3:S-1:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	C(CN[5a]CH)(NC[6a]H)(S)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(O)	C(CN[5a]CH)(NC[6a]H)(S)	111.2043	0.823	4	111.2043	0.677	4	111.2043	0.677	4	111.7171	8.948	13	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:2:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-3:N-2:	C(CCH)(CCN)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(COO)(NN)	C(CCH)(CCN)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(COO)(NN)	115.2120	0.000	1	115.2120	0.000	1	115.2120	0.000	1	115.2120	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:3:	C[5a]-3:C-3:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(C[5]C[5]O[5])(CC[5a]CH)(H)	C(CC[5a]CH)(CCO)(CSS)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C(C[5]C[5]O[5])(CC[5a]CH)(H)	C(CC[5a]CH)(CCO)(CSS)	109.7640	0.000	1	109.7640	0.000	1	109.7640	0.000	1	109.4435	0.205	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:1:	4:3:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[6a]CH)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[6a]CH)(CC[6a]O)(CHN)	109.1230	0.000	1	109.1230	0.000	1	109.1230	0.000	1	109.4435	0.205	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:2:	3:4:1:	C-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-2:	C[6a]-3:C-4:O-1:	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	C(C[6a]C[6a]2)(CCHN)(O)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	C(C[6a]C[6a]2)(CCHN)(O)	110.9840	0.000	1	110.9840	0.000	1	110.9840	0.000	1	110.6050	0.287	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:2:	3:4:1:	C-3:N-3:C-3:H-1:	C[6a]-3:C-4:C-2:	N[6]-3:C-4:O-1:	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	C(N[6]C[6]2)(CCHN)(O)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	C(N[6]C[6]2)(CCHN)(O)	110.2260	0.000	1	110.2260	0.000	1	110.2260	0.000	1	110.6050	0.287	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	3:4:1:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CCH)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(CCH)	C(C[6a]C[6a]2)(CCCH)(O)	111.4565	1.255	2	111.4565	1.575	2	111.4565	1.575	2	111.4565	1.575	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	3:4:4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	N-3:C-4:C-4:	C(CC[6a]C)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CAlH)	C(NC[6a]Al)(CCCH)(CH3)	C(CC[6a]C)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(CAlH)	C(NC[6a]Al)(CCCH)(CH3)	107.5970	3.018	2	107.5970	9.108	2	107.5970	9.108	2	107.6005	3.639	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	3:4:4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-4:N-3:	N-3:C-4:C-4:	C(CC[6a]N)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(NReH)	C(NC[6a]Re)(CCCH)(CH3)	C(CC[6a]N)(CCN)2(H)	C(C[6a]C[6a]2)(CCCH)(NReH)	C(NC[6a]Re)(CCCH)(CH3)	107.6040	1.345	2	107.6040	1.809	2	107.6040	1.809	2	107.6005	3.639	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	4:2:1:	C-3:C-3:C-3:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CHO)	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CHO)	C(CCCH)(OC)(O)	111.5965	1.067	2	111.5965	1.139	2	111.5965	1.139	2	112.2887	2.007	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	4:2:1:	C-3:C-3:N-3:H-1:	S-3:C-4:C-3:	C-4:O-2:O-1:	C(CCS)(COO)(NHS)(H)	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	C(CCHN)(OC)(O)	C(CCS)(COO)(NHS)(H)	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	C(CCHN)(OC)(O)	113.6730	0.000	1	113.6730	0.000	1	113.6730	0.000	1	112.2887	2.007	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	4:3:1:	C-3:C-3:C-3:H-1:	N[5a]-3:C-4:C-3:	C-4:C-3:H-1:	C(CN[5a]C)(CCH)2(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	C(CCCH)(CCH)(H)	C(CN[5a]C)(CCH)2(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	C(CCCH)(CCH)(H)	119.6745	0.279	2	119.6745	0.078	2	119.6745	0.078	2	119.6745	0.078	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	4:3:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C-4:N-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	C(CC[6a]CH)(NC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	C(CC[6a]CH)(NC[6a]H)(CCC)	109.9480	0.000	1	109.9480	0.000	1	109.9480	0.000	1	109.9480	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:3:	4:4:3:	C[6a]-3:C-3:C-3:H-1:	N[5]-3:C-4:C-3:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(N[5]C[5]2)(CC[6a]CH)(CCC)	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C(N[5]C[5]2)(CC[6a]CH)(CCC)	C(CC[6a]CH)(CH3)(CCH)	108.3500	0.000	1	108.3500	0.000	1	108.3500	0.000	1	108.3500	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[3]-3:C-4:S-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.4770	0.000	1	109.4770	0.000	1	109.4770	0.000	1	109.4770	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:4:	3:4:4:	C-3:C-3:C-3:H-1:	N-3:C-4:C-4:	N-3:C-4:C-4:	C(CC[6a]C)(CCN)2(H)	C(NC[6a]Al)(CCCH)(CH3)	C(NC[6a]Al)(CCCH)(CH3)	C(CC[6a]C)(CCN)2(H)	C(NC[6a]Al)(CCCH)(CH3)	C(NC[6a]Al)(CCCH)(CH3)	115.1370	0.000	1	115.1370	0.000	1	114.8895	0.123	2	114.8895	0.123	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:4:	3:4:4:	C-3:C-3:C-3:H-1:	N-3:C-4:C-4:	N-3:C-4:C-4:	C(CC[6a]N)(CCN)2(H)	C(NC[6a]Re)(CCCH)(CH3)	C(NC[6a]Re)(CCCH)(CH3)	C(CC[6a]N)(CCN)2(H)	C(NC[6a]Re)(CCCH)(CH3)	C(NC[6a]Re)(CCCH)(CH3)	114.6420	0.000	1	114.6420	0.000	1	114.8895	0.123	2	114.8895	0.123	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:4:	4:2:1:	C-3:C-3:C-3:F-1:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CCC)(COO)2(F)	C(CC[6a]H)(CCCF)(CCHH)	C(CCCF)(OC)(O)	C(CCC)(COO)2(F)	C(CC[6a]H)(CCCF)(CCHH)	C(CCCF)(OC)(O)	112.3610	0.602	2	112.3610	0.363	2	112.3610	0.363	2	112.8133	2.162	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:4:	4:2:1:	C-3:C-3:C-3:H-1:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CCC)(COO)2(H)	C(CC[5a]H)(CCCH)(CHHN)	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	C(CC[5a]H)(CCCH)(CHHN)	C(CCCH)(OC)(O)	112.0960	2.442	2	112.0960	5.965	2	113.0395	3.278	4	112.8133	2.162	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	3:4:4:	4:2:1:	C-3:C-3:C-3:H-1:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CC3)	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	C(CC[6a]H)(CCCH)(CC3)	C(CCCH)(OC)(O)	113.9830	0.554	2	113.9830	0.307	2	113.0395	3.278	4	112.8133	2.162	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:1:1:	4:1:1:	C[6a]-3:C-3:C-3:C-1:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)2(C)	C(CC[6a]CC)(H)2	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CHH)2(C)	C(CC[6a]CC)(H)2	C(CC[6a]CC)(H)2	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	114.4590	65.215	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:1:1:	4:1:1:	C[6a]-3:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)2(H)	C(CC[6a]CH)(H)2	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CHH)2(H)	C(CC[6a]CH)(H)2	C(CC[6a]CH)(H)2	123.6850	0.000	1	123.6850	0.000	1	123.6850	0.000	1	114.4590	65.215	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:1:1:	4:1:1:	C[6a]-3:C-3:C-3:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(O)2	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(O)2	C(CC[6a]CH)(O)2	108.6730	0.000	1	108.6730	0.000	1	108.6730	0.000	1	114.4590	65.215	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:1:1:	C-3:C-3:N-3:H-1:	C-4:O-2:H-1:	C-4:O-1:O-1:	C(CHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)	C(CCHN)(O)2	C(CHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)	C(CCHN)(O)2	109.7140	0.000	1	109.7140	0.000	1	109.7140	0.000	1	112.2900	13.272	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:1:1:	N[6]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(N[6]C[6]2)(CHH)(COO)(H)	C(CN[6]CH)(OC)(O)	C(CN[6]CH)(H)2	C(N[6]C[6]2)(CHH)(COO)(H)	C(CN[6]CH)(OC)(O)	C(CN[6]CH)(H)2	114.8660	0.000	1	114.8660	0.000	1	114.8660	0.000	1	112.2900	13.272	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C-3:C-3:C-3:F-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCC)(COO)2(F)	C(CCCF)(OC)(O)	C(CCCF)(OC)(O)	C(CCC)(COO)2(F)	C(CCCF)(OC)(O)	C(CCCF)(OC)(O)	110.5210	0.000	1	110.5210	0.000	1	110.5210	0.000	1	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCC)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	110.1110	2.293	3	110.1110	5.259	3	109.6580	3.016	5	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[3x6]O)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[3x6]O)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.9120	0.000	1	108.9120	0.000	1	109.6580	3.016	5	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5]S)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[5]S)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	109.0450	0.000	1	109.0450	0.000	1	109.6580	3.016	5	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	C(CCHN)(OC)(O)	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	C(CCHN)(OC)(O)	112.8650	1.875	4	112.8650	3.516	4	112.8650	3.516	4	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	108.8690	0.000	1	108.8690	0.000	1	108.0823	0.544	4	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	108.3860	0.000	1	108.3860	0.000	1	108.0823	0.544	4	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5]2)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	107.5370	0.571	2	107.5370	0.326	2	108.0823	0.544	4	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	108.7813	0.764	3	108.7813	0.584	3	108.7241	2.409	14	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	113.2510	0.000	1	113.2510	0.000	1	108.7241	2.409	14	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OSn)(O)	C(CC[5a]CH)(OSn)(O)	C(C[5a]C[5a]2)(COO)2(H)	C(CC[5a]CH)(OSn)(O)	C(CC[5a]CH)(OSn)(O)	108.2150	0.287	2	108.2150	0.082	2	108.7241	2.409	14	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	107.9497	0.932	6	107.9497	0.868	6	108.7241	2.409	14	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)2(H)	C(CC[5a]CH)(OC)(O)	C(CC[5a]CH)(OC)(O)	109.2075	0.798	2	109.2075	0.637	2	108.7241	2.409	14	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[6]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	109.2470	0.000	1	109.2470	0.000	1	109.2580	0.000	2	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[6]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6]2)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	109.2690	0.000	1	109.2690	0.000	1	109.2580	0.000	2	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[6a]-3:C-3:C-3:F-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(F)	C(CC[6a]CF)(OC)(O)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(COO)2(F)	C(CC[6a]CF)(OC)(O)	C(CC[6a]CF)(OC)(O)	107.5100	0.000	1	107.5100	0.000	1	107.5100	0.000	1	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[6,6a]C[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	C(CC[6a]CH)(OC)(O)	107.1700	0.000	1	107.1700	0.000	1	109.0453	2.878	23	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(OC)(O)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(OC)(O)	C(CC[6a]CH)(OC)(O)	109.0004	1.665	20	109.0004	2.774	20	109.0453	2.878	23	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(ONi)(O)	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(COO)2(H)	C(CC[6a]CH)(ONi)(O)	C(CC[6a]CH)(ONi)(O)	111.7010	0.000	1	111.7010	0.000	1	109.0453	2.878	23	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)2(H)	C(CC[6a]CH)(OC)(O)	C(CC[6a]CH)(OC)(O)	109.1640	0.000	1	109.1640	0.000	1	109.0453	2.878	23	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	N-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(NC[6a]H)(COO)2(H)	C(CCHN)(OC)(O)	C(CCHN)(OC)(O)	C(NC[6a]H)(COO)2(H)	C(CCHN)(OC)(O)	C(CCHN)(OC)(O)	110.7660	0.000	1	110.7660	0.000	1	110.7660	0.000	1	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:2:1:	4:2:1:	N[5a]-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	C(CN[5a]CH)(OC)(O)	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	C(CN[5a]CH)(OC)(O)	C(CN[5a]CH)(OC)(O)	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	109.3106	3.557	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:C-3:Cl-1:	C-4:O-2:O-1:	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(Cl)	C(CCCH)(OC)(O)	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(Cl)	C(CCCH)(OC)(O)	114.8985	0.084	2	114.8985	0.007	2	114.8985	0.007	2	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CCC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	114.1490	0.000	1	114.1490	0.000	1	111.9094	4.629	5	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCH)2(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CCH)2(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	113.0455	0.861	2	113.0455	0.741	2	111.9094	4.629	5	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(OC)(O)	109.6535	0.032	2	109.6535	0.001	2	111.9094	4.629	5	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C[5]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2)(CCH)(COO)(H)	C(CC[5]CH)(CC[6a]H)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCH)(COO)(H)	C(CC[5]CH)(CC[6a]H)(H)	C(CC[5]CH)(OC)(O)	110.4460	0.000	1	110.4460	0.000	1	110.4460	0.000	1	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C[6]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(C[6]C[6]2)(CNO)(COO)(H)	C(CC[6]CH)(NC[6a]H)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CNO)(COO)(H)	C(CC[6]CH)(NC[6a]H)(O)	C(CC[6]CH)(OC)(O)	113.2660	0.000	1	113.2660	0.000	1	113.2660	0.000	1	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNO)(COO)(H)	C(CC[6a]CH)(NC[6]2)(O)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	C(CC[6a]CH)(NC[6]2)(O)	C(CC[6a]CH)(OC)(O)	106.1530	0.000	1	106.1530	0.000	1	106.1530	0.000	1	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:S-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNS)(COO)(H)	C(CC[6a]CH)(NCH)(S)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNS)(COO)(H)	C(CC[6a]CH)(NCH)(S)	C(CC[6a]CH)(OC)(O)	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	111.6988	7.894	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C-3:C-3:C-3:H-1:	C-4:C-3:Cl-1:	C-4:C-3:H-1:	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(Cl)	C(CCCH)(CCH)(H)	C(CClC)(CCH)(COO)(H)	C(CCCH)(CCH)(Cl)	C(CCCH)(CCH)(H)	106.8405	0.255	2	106.8405	0.065	2	106.8405	0.065	2	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)2(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCH)2(COO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	106.2390	0.000	1	106.2390	0.000	1	92.5398	236.535	3	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)3(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCH)3(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	95.4772	0.000	1	95.4772	0.000	1	92.5398	236.535	3	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CN[5a]C)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CN[5a]C)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	75.9033	0.000	1	75.9033	0.000	1	92.5398	236.535	3	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)	C(CCHN)(NCH)(O)	C(CCH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)	C(CCHN)(NCH)(O)	108.5807	2.183	3	108.5807	4.765	3	108.5807	4.765	3	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C[6]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NCH)(O)	C(CC[6]CH)(NCH)(O)	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NCH)(O)	C(CC[6]CH)(NCH)(O)	106.1195	1.208	2	106.1195	1.460	2	106.5230	1.219	3	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C[6]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NC[6a]2)(O)	C(CC[6]CH)(NC[6a]2)(O)	C(C[6]C[6]N[6])(CNO)2(H)	C(CC[6]CH)(NC[6a]2)(O)	C(CC[6]CH)(NC[6a]2)(O)	107.3300	0.000	1	107.3300	0.000	1	106.5230	1.219	3	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]2)(H)	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]2)(H)	C(CC[6a]CH)(CC[6a]2)(H)	107.2880	0.000	1	107.2880	0.000	1	107.2895	0.000	2	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]Cl)(H)	C(CC[6a]CH)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C(CC[6a]CH)(CC[6a]Cl)(H)	C(CC[6a]CH)(CC[6a]Cl)(H)	107.2910	0.000	1	107.2910	0.000	1	107.2895	0.000	2	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)2(H)	C(CC[6a]CH)(NHH)(O)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)2(H)	C(CC[6a]CH)(NHH)(O)	C(CC[6a]CH)(NHH)(O)	114.9420	0.000	1	114.9420	0.000	1	114.9420	0.000	1	104.7237	85.486	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:4:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CC[6a]CH)(CSiO)(H)	C(CC[6a]CH)(CC3)(O)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C(CC[6a]CH)(CSiO)(H)	C(CC[6a]CH)(CC3)(O)	108.6140	0.000	1	108.6140	0.000	1	108.6140	0.000	1	110.4027	3.025	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:4:1:	N[5a]-3:C-3:C-3:H-1:	C-4:N-3:S-1:	C-4:C-4:O-1:	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	C(CN[5a]CH)(CC3)(O)	110.5060	0.000	1	110.5060	0.000	1	111.2970	1.251	2	110.4027	3.025	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:1:	4:4:1:	N[5a]-3:C-3:C-3:H-1:	C-4:N-3:S-1:	C-4:C-4:O-1:	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	C(CN[5a]CH)(CC3)(O)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	C(CN[5a]CH)(NC[6a]H)(S)	C(CN[5a]CH)(CC3)(O)	112.0880	0.000	1	112.0880	0.000	1	111.2970	1.251	2	110.4027	3.025	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:2:	4:1:1:	C-3:C-3:C-3:H-1:	C-4:C-3:O-2:	C-4:C-1:H-1:	C(CCH)2(CCO)(H)	C(CCCH)(CCH)(OIr)	C(CCCH)(C)(H)	C(CCH)2(CCO)(H)	C(CCCH)(CCH)(OIr)	C(CCCH)(C)(H)	109.9050	0.000	1	109.9050	0.000	1	109.9050	0.000	1	109.9050	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:2:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:N-3:N-2:	C-4:O-2:O-1:	C(CC[6a]C[4])(CNN)(COO)(H)	C(CCCH)(NCS)(NS)	C(CCCH)(OC)(O)	C(CC[6a]C[4])(CNN)(COO)(H)	C(CCCH)(NCS)(NS)	C(CCCH)(OC)(O)	112.3260	0.000	1	112.3260	0.000	1	112.3260	0.000	1	112.3260	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:2:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C-4:N-3:N-2:	C-4:C-3:N-1:	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CC[6a]CH)(NC[6a]H)(NS)	C(CC[6a]CH)(CCC)(N)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C(CC[6a]CH)(NC[6a]H)(NS)	C(CC[6a]CH)(CCC)(N)	111.5265	0.578	2	111.5265	0.334	2	111.5265	0.334	2	111.5265	0.334	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:2:	4:4:1:	C-3:C-3:C-3:H-1:	C-4:C-3:O-2:	C-4:C-4:H-1:	C(CCH)2(CCO)(H)	C(CCCH)(CCH)(OIr)	C(CCCH)(CH3)(H)	C(CCH)2(CCO)(H)	C(CCCH)(CCH)(OIr)	C(CCCH)(CH3)(H)	112.0160	0.000	1	112.0160	0.000	1	112.0160	0.000	1	112.0160	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:3:	3:4:1:	C-3:C-3:C-3:H-1:	C-4:C-3:C-3:	C-3:C-4:H-1:	C(CCC)(CCH)2(H)	C(CCCH)(CBiC)(COO)	C(CBiSi)(CCCH)(H)	C(CCC)(CCH)2(H)	C(CCCH)(CBiC)(COO)	C(CBiSi)(CCCH)(H)	109.6795	1.556	2	109.6795	2.422	2	109.6795	2.422	2	109.6795	2.422	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:3:	4:4:3:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)2(H)	C(CC[6a]CH)(CCN)(CCO)	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)2(H)	C(CC[6a]CH)(CCN)(CCO)	C(CC[6a]CH)(CH3)(CCH)	107.0040	0.000	1	107.0040	0.000	1	107.0040	0.000	1	107.0040	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:3:4:	4:1:1:	N-3:C-3:C-3:H-1:	C-4:N-3:C-4:	C-4:H-1:H-1:	C(NTcC)(CCN)(CHH)(H)	C(CCHN)(NTcO)(CH3)	C(CCHN)(H)2	C(NTcC)(CCN)(CHH)(H)	C(CCHN)(NTcO)(CH3)	C(CCHN)(H)2	112.4900	0.000	1	112.4900	0.000	1	112.4900	0.000	1	112.4900	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:1:	4:1:1:	C-3:C-3:C-3:H-1:	C-4:C-4:H-1:	C-4:C-1:H-1:	C(CCH)2(CCO)(H)	C(CCCH)(CH3)(H)	C(CCCH)(C)(H)	C(CCH)2(CCO)(H)	C(CCCH)(CH3)(H)	C(CCCH)(C)(H)	122.0410	0.000	1	122.0410	0.000	1	122.0410	0.000	1	122.0410	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:1:	4:2:1:	C-3:C-3:C-3:H-1:	C[3x6]-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[3x6]O)(COO)2(H)	C(C[3x6]C[6,6]3)(CCCH)(O)	C(CCCH)(OC)(O)	C(CC[3x6]O)(COO)2(H)	C(C[3x6]C[6,6]3)(CCCH)(O)	C(CCCH)(OC)(O)	111.4090	3.188	2	111.4090	10.161	2	111.4090	10.161	2	112.9477	12.183	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:1:	4:2:1:	N[5]-3:C-3:C-3:H-1:	C-4:C-4:H-1:	C-4:O-2:O-1:	C(N[5]C[5]2)(CCH)(COO)(H)	C(CN[5]CH)(CCCH)(H)	C(CN[5]CH)(OIr)(O)	C(N[5]C[5]2)(CCH)(COO)(H)	C(CN[5]CH)(CCCH)(H)	C(CN[5]CH)(OIr)(O)	116.0250	0.000	1	116.0250	0.000	1	116.0250	0.000	1	112.9477	12.183	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:1:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CC[6a]CH)(CCHH)(O)	C(CC[6a]CH)(CHH)(Br)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C(CC[6a]CH)(CCHH)(O)	C(CC[6a]CH)(CHH)(Br)	112.2630	0.000	1	112.2630	0.000	1	112.2630	0.000	1	112.2630	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:1:	4:4:1:	C-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCO)3(H)	C(CCCH)(CC3)(O)	C(CCCH)(CC3)(O)	C(CCO)3(H)	C(CCCH)(CC3)(O)	C(CCCH)(CC3)(O)	111.7995	0.368	2	111.7995	0.136	2	109.2263	5.036	6	109.2263	5.036	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:1:	4:4:1:	C-3:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCO)3(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CC3)(O)	C(CCO)3(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CC3)(O)	107.9398	1.314	4	107.9398	1.727	4	109.2263	5.036	6	109.2263	5.036	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:2:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NC)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NC)	C(CC[6a]CH)(OC)(O)	115.5470	0.000	1	115.5470	0.000	1	115.0930	0.412	2	115.0930	0.412	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:2:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NN)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C(CC[6a]CH)(CH3)(NN)	C(CC[6a]CH)(OC)(O)	114.6390	0.000	1	114.6390	0.000	1	115.0930	0.412	2	115.0930	0.412	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:3:	4:2:1:	C-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(CCC)(CCH)(COO)(H)	C(CCCH)(CH3)(CCC)	C(CCCH)(OC)(O)	C(CCC)(CCH)(COO)(H)	C(CCCH)(CH3)(CCC)	C(CCCH)(OC)(O)	113.6710	0.000	1	113.6710	0.000	1	113.6710	0.000	1	112.9670	0.991	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:3:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CC[6a]CH)(CH3)(CCC)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C(CC[6a]CH)(CH3)(CCC)	C(CC[6a]CH)(OC)(O)	112.2630	0.000	1	112.2630	0.000	1	112.2630	0.000	1	112.9670	0.991	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:3:	4:3:1:	C-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:C-3:H-1:	C(CCC)(CCH)(COO)(H)	C(CCCH)(CH3)(CCC)	C(CCCH)(CCH)(H)	C(CCC)(CCH)(COO)(H)	C(CCCH)(CH3)(CCC)	C(CCCH)(CCH)(H)	106.3490	0.000	1	106.3490	0.000	1	106.3490	0.000	1	107.1820	1.388	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:3:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CC[6a]CH)(CCHH)(CNiC)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C(CC[6a]CH)(CCHH)(CNiC)	C(CC[6a]CH)(CC[6a]O)(H)	108.0150	0.000	1	108.0150	0.000	1	108.0150	0.000	1	107.1820	1.388	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:1:	4:4:4:	4:2:1:	C-3:C-3:N-3:H-1:	C-4:C-4:C-4:	C-4:O-2:O-1:	C(CCC)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)	C(CCHN)(OC)(O)	C(CCC)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)	C(CCHN)(OC)(O)	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	3:4:1:	3:4:1:	C-3:C-3:C-3:O-2:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CCH)2(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]H)(CCCO)(H)	C(CCH)2(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]H)(CCCO)(H)	113.2640	0.000	1	113.2640	0.000	1	113.2640	0.000	1	113.2640	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	3:4:1:	4:2:1:	C-3:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCH)2(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CCH)2(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	106.8220	1.393	2	106.8220	1.940	2	108.5593	4.755	4	108.5593	4.755	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	3:4:1:	4:2:1:	C-3:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]C)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6]C)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	110.6520	0.000	1	110.6520	0.000	1	108.5593	4.755	4	108.5593	4.755	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	3:4:1:	4:2:1:	C-3:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]C)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6a]C)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	109.9410	0.000	1	109.9410	0.000	1	108.5593	4.755	4	108.5593	4.755	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	3:4:2:	3:4:1:	C-3:C-3:C-3:O-2:	C[6a]-3:C-4:C-2:	C-3:C-4:H-1:	C(CC[6a]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CC)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CC)	C(CC[6a]H)(CCCO)(H)	108.3400	0.000	1	108.3400	0.000	1	108.3400	0.000	1	108.3400	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	3:4:2:	4:2:1:	C-3:C-3:C-3:O-2:	C[6a]-3:C-4:C-2:	C-4:O-2:O-1:	C(CC[6a]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CC)	C(CCCO)(OC)(O)	C(CC[6a]C)(CCH)(COO)(OH)	C(C[6a]C[6a]2)(CCCO)(CC)	C(CCCO)(OC)(O)	108.8930	0.000	1	108.8930	0.000	1	108.8930	0.000	1	108.8930	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	3:4:4:	4:2:1:	C-3:C-3:C-3:C-2:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CCC)(COO)2(CC)	C(CC[6a]H)(CCCH)(CC3)	C(CC3)(OC)(O)	C(CCC)(COO)2(CC)	C(CC[6a]H)(CCCH)(CC3)	C(CC3)(OC)(O)	110.4230	1.171	2	110.4230	1.371	2	110.4230	1.371	2	110.4230	1.371	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:1:1:	4:1:1:	C-3:C-3:C-3:C-2:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(CHH)3(CN)	C(CC3)(H)2	C(CC3)(H)2	C(CHH)3(CN)	C(CC3)(H)2	C(CC3)(H)2	109.8240	5.547	3	109.8240	30.764	3	109.8240	30.764	3	109.8240	30.764	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:2:1:	4:2:1:	C-3:C-3:C-3:C-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCC)(COO)2(CC)	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CCC)(COO)2(CC)	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.9970	0.000	1	108.9970	0.000	1	108.9970	0.000	1	108.9970	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:3:1:	4:2:1:	C[5a]-3:C-3:C-3:O-2:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C(CC[5a]CO)(CC[6a]H)(H)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C(CC[5a]CO)(CC[6a]H)(H)	C(CC[5a]CO)(OC)(O)	110.1400	2.099	2	110.1400	4.405	2	110.1400	4.405	2	109.9078	21.007	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:3:1:	4:2:1:	C[6a]-3:C-3:C-3:C-2:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C(CC[6a]CC)(CCH)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C(CC[6a]CC)(CCH)(H)	C(CC[6a]CC)(OC)(O)	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1	109.9078	21.007	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:3:1:	4:2:1:	C[6a]-3:C-3:C-3:O-2:	C-4:C-3:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C(CC[6a]CO)(CCC)(O)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C(CC[6a]CO)(CCC)(O)	C(CC[6a]CO)(OC)(O)	103.6970	0.000	1	103.6970	0.000	1	103.6970	0.000	1	109.9078	21.007	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:3:1:	4:2:1:	C[6a]-3:C-3:C-3:O-2:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNO)(COO)(OH)	C(CC[6a]CO)(NCH)(O)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	C(CC[6a]CO)(NCH)(O)	C(CC[6a]CO)(OC)(O)	109.2860	0.000	1	109.2860	0.000	1	109.2860	0.000	1	109.9078	21.007	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:4:1:	4:2:1:	C[5]-3:C-3:C-3:O-2:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	C(CC[5]CO)(CH3)(O)	C(CC[5]CO)(OC)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	C(CC[5]CO)(CH3)(O)	C(CC[5]CO)(OC)(O)	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:4:1:	4:3:3:	C[6a]-3:C-3:C-3:O-2:	C-4:C-4:H-1:	C-4:N-3:N-3:	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C(CC[6a]CO)(CH3)(H)	C(CC[6a]CO)(NHH)2	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C(CC[6a]CO)(CH3)(H)	C(CC[6a]CO)(NHH)2	108.2320	0.000	1	108.2320	0.000	1	108.2320	0.000	1	108.2320	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:4:2:	3:4:1:	C-3:C-3:C-3:O-2:	C[6]-4:C-4:C-2:	C-3:C-4:H-1:	C(CC[6]C)(CCH)(COO)(OH)	C(C[6]C[6]2H)(CCCO)(CC)	C(CC[6a]H)(CCCO)(H)	C(CC[6]C)(CCH)(COO)(OH)	C(C[6]C[6]2H)(CCCO)(CC)	C(CC[6a]H)(CCCO)(H)	109.7690	0.000	1	109.7690	0.000	1	109.7690	0.000	1	109.7690	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:4:2:	4:2:1:	C-3:C-3:C-3:O-2:	C[6]-4:C-4:C-2:	C-4:O-2:O-1:	C(CC[6]C)(CCH)(COO)(OH)	C(C[6]C[6]2H)(CCCO)(CC)	C(CCCO)(OC)(O)	C(CC[6]C)(CCH)(COO)(OH)	C(C[6]C[6]2H)(CCCO)(CC)	C(CCCO)(OC)(O)	107.2630	0.000	1	107.2630	0.000	1	107.2630	0.000	1	109.3165	8.434	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:2:	4:4:2:	4:2:1:	C[6a]-3:C-3:C-3:O-2:	C-4:P-4:N-2:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNP)(COO)(OH)	C(CC[6a]CO)(PO3)(NN)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	C(CC[6a]CO)(PO3)(NN)	C(CC[6a]CO)(OC)(O)	111.3700	0.000	1	111.3700	0.000	1	111.3700	0.000	1	109.3165	8.434	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:2:1:	4:2:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-4:N-2:H-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)2(CHN)2	C(CC[6a]2C)(NC[6a])(H)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)2	C(CC[6a]2C)(NC[6a])(H)	C(CC[6a]2C)(NC[6a])(H)	109.5450	0.000	1	109.5450	0.000	1	109.5450	0.000	1	109.5450	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:3:1:	4:2:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-4:N-3:O-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)2(CHN)(CNO)	C(CC[6a]2C)(NC[6a]H)(O)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)(CNO)	C(CC[6a]2C)(NC[6a]H)(O)	C(CC[6a]2C)(NC[6a])(H)	118.6940	0.000	1	118.6940	0.000	1	118.6940	0.000	1	118.6940	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-4:N-3:H-1:	C-4:N-3:S-1:	C(C[6a]C[6a]2)2(CHN)(CNS)	C(CC[6a]2C)(NC[6a]Al)(H)	C(CC[6a]2C)(NC[6a]Al)(S)	C(C[6a]C[6a]2)2(CHN)(CNS)	C(CC[6a]2C)(NC[6a]Al)(H)	C(CC[6a]2C)(NC[6a]Al)(S)	112.0900	0.000	1	112.0900	0.000	1	112.0900	0.000	1	112.0900	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:3:2:	4:2:1:	C[6a]-3:C-3:C-3:C-3:	C-4:C-3:O-2:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CC[6a]CC)(COO)(OIr)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CC[6a]CC)(COO)(OIr)	C(CC[6a]CC)(OC)(O)	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:3:3:	4:2:1:	C[6a]-3:C-3:C-3:C-3:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CC[6a]CC)(CIrC)(COO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CC[6a]CC)(CIrC)(COO)	C(CC[6a]CC)(OC)(O)	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:3:3:	4:3:2:	C[6a]-3:C-3:C-3:C-3:	C-4:C-3:C-3:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CC[6a]CC)(CIrC)(COO)	C(CC[6a]CC)(COO)(OIr)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C(CC[6a]CC)(CIrC)(COO)	C(CC[6a]CC)(COO)(OIr)	107.1710	0.000	1	107.1710	0.000	1	107.1710	0.000	1	107.1710	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:3:4:	4:3:4:	C-3:C-3:C-3:C-3:	N-4:N-3:C-4:	N-4:N-3:C-4:	C(CNN)4	C(NZn2C)(NZnC)(CC3)	C(NZn2C)(NZnC)(CC3)	C(CNN)4	C(NZn2C)(NZnC)(CC3)	C(NZn2C)(NZnC)(CC3)	109.2107	14.620	10	109.2107	213.742	10	109.2107	213.742	10	109.2107	213.742	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:4:1:	4:4:1:	N[5a]-3:N[5a]-3:C-3:C-3:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(N[5a]C[5a]N[5a])2(CCO)2	C(CN[5a]2C)(CH3)(O)	C(CN[5a]2C)(CH3)(O)	C(N[5a]C[5a]N[5a])2(CCO)2	C(CN[5a]2C)(CH3)(O)	C(CN[5a]2C)(CH3)(O)	111.8535	0.101	2	111.8535	0.010	2	111.8535	0.010	2	111.8535	0.010	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:3:	4:4:2:	4:2:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6]-4:C-4:N-2:	C-4:N-2:H-1:	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	C(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	C(CC[6a]2C)(NC)(H)	108.7500	0.000	1	108.7500	0.000	1	108.7500	0.000	1	108.7500	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:3:4:	3:4:3:	3:4:1:	C[6a]-3:C-3:C-3:C-4:	B[5]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(B[5]O[5]2)(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C(B[5]O[5]2)(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	107.0280	0.000	1	107.0280	0.000	1	107.0280	0.000	1	107.0280	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	3:2:4:	3:4:2:	C-3:C-3:C-4:Cl-1:	C[6a]-3:N-2:C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)2(CH3)(Cl)	C(C[6a]C[6a]2)(NC[6a])(CClCC)	C(C[6a]C[6a]2)(CClCC)(NTi)	C(CC[6a]N)2(CH3)(Cl)	C(C[6a]C[6a]2)(NC[6a])(CClCC)	C(C[6a]C[6a]2)(CClCC)(NTi)	114.1965	1.627	2	114.1965	2.647	2	114.1965	2.647	2	114.1965	2.647	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	3:3:4:	3:2:4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	106.7650	0.000	1	106.7650	0.000	1	106.7650	0.000	1	106.7650	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	3:4:1:	3:4:1:	C-3:C-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)2(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(CC[5a]O)2(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C(C[5a]C[5a]N[5a])(CCCH)(O)	110.8690	0.000	1	110.8690	0.000	1	110.8690	0.000	1	109.0233	2.241	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	3:4:1:	3:4:1:	C-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	110.6880	0.000	1	110.6880	0.000	1	109.9585	1.064	2	109.0233	2.241	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	3:4:1:	3:4:1:	C-3:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)2(CCHN)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	109.2290	0.000	1	109.2290	0.000	1	109.9585	1.064	2	109.0233	2.241	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	3:4:1:	3:4:1:	C-3:C-3:C-4:H-1:	N[5]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5]O)(CH3)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	107.5695	0.325	2	107.5695	0.105	2	107.5695	0.105	2	109.0233	2.241	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	3:4:1:	3:4:1:	C-3:C-3:C-4:H-1:	N[5a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(N[5a]C[5a]N[5a])(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]O)(CN[5a]O)(CH3)(H)	C(N[5a]C[5a]N[5a])(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	108.2150	0.000	1	108.2150	0.000	1	108.2150	0.000	1	109.0233	2.241	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:1:	4:4:1:	4:4:1:	C-3:C-3:C-4:H-1:	C[5]-4:C-4:O-1:	C[5]-4:C-4:O-1:	C(CC[5]O)2(CCHH)(H)	C(C[5]C[5]2Fe)(CCCH)(O)	C(C[5]C[5]2Fe)(CCCH)(O)	C(CC[5]O)2(CCHH)(H)	C(C[5]C[5]2Fe)(CCCH)(O)	C(C[5]C[5]2Fe)(CCCH)(O)	111.0087	3.616	3	111.0087	13.073	3	111.0087	13.073	3	111.0087	13.073	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:3:	3:4:1:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(CC[6a]CC)(OC)(O)	102.4590	0.000	1	102.4590	0.000	1	105.4037	2.519	7	105.5418	2.312	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:3:	3:4:1:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(CC[6a]CC)(OC)(O)	105.8945	1.000	6	105.8945	1.000	6	105.4037	2.519	7	105.5418	2.312	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:3:	3:4:1:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(CC[6a]CC)(OC)(O)	106.5080	0.000	1	106.5080	0.000	1	106.5080	0.000	1	105.5418	2.312	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:4:	3:4:1:	3:4:1:	C-3:C-3:C-4:C-4:	C[5a]-3:C-4:O-1:	C[5a]-3:C-4:O-1:	C(CC[5a]O)2(CCHH)2	C(C[5a]C[5a]N[5a])(CC3)(O)	C(C[5a]C[5a]N[5a])(CC3)(O)	C(CC[5a]O)2(CCHH)2	C(C[5a]C[5a]N[5a])(CC3)(O)	C(C[5a]C[5a]N[5a])(CC3)(O)	111.5050	0.000	1	111.5050	0.000	1	111.5050	0.000	1	116.0847	38.526	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:4:	3:4:1:	3:4:1:	C-3:C-3:C-4:C-4:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]O)2(CH3)2	C(C[6a]C[6a]2)(CC3)(O)	C(C[6a]C[6a]2)(CC3)(O)	C(CC[6a]O)2(CH3)2	C(C[6a]C[6a]2)(CC3)(O)	C(C[6a]C[6a]2)(CC3)(O)	113.6000	0.000	1	113.6000	0.000	1	113.6000	0.000	1	116.0847	38.526	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:4:	3:4:1:	3:4:1:	C-3:C-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5]-3:C-4:O-1:	C(CN[5]O)2(CH3)2	C(N[5]C[5]2)(CC3)(O)	C(N[5]C[5]2)(CC3)(O)	C(CN[5]O)2(CH3)2	C(N[5]C[5]2)(CC3)(O)	C(N[5]C[5]2)(CC3)(O)	123.1490	0.000	1	123.1490	0.000	1	123.1490	0.000	1	116.0847	38.526	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:4:	4:4:1:	4:4:1:	C-3:C-3:C-4:C-4:	C[5]-4:C-4:O-1:	C[5]-4:C-4:O-1:	C(CC[5]O)2(CCHH)(CH3)	C(C[5]C[5]2Fe)(CC3)(O)	C(C[5]C[5]2Fe)(CC3)(O)	C(CC[5]O)2(CCHH)(CH3)	C(C[5]C[5]2Fe)(CC3)(O)	C(C[5]C[5]2Fe)(CC3)(O)	111.9180	1.151	3	111.9180	1.325	3	109.2480	15.278	5	109.2480	15.278	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:3:4:4:	4:4:1:	4:4:1:	C-3:C-3:C-4:C-4:	C[5]-4:C-4:O-1:	C[5]-4:C-4:O-1:	C(CC[5]O)2(CH3)2	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C(CC[5]O)2(CH3)2	C(C[5]C[5,6a]C[5]C)(CC3)(O)	C(C[5]C[5,6a]C[5]C)(CC3)(O)	105.2430	2.234	2	105.2430	4.993	2	109.2480	15.278	5	109.2480	15.278	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:3:4:	4:2:1:	C-3:C-4:C-3:H-1:	C[5a]-3:C-3:C-4:	C-4:O-2:O-1:	C(CC[5a]C)(CHOO)(COO)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C(CCCH)(OC)(O)	C(CC[5a]C)(CHOO)(COO)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C(CCCH)(OC)(O)	114.7880	0.000	1	114.7880	0.000	1	114.7880	0.000	1	114.7990	0.000	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:3:4:	4:2:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C-4:O-2:O-1:	C(CC[6a]C)(CHNO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CCCH)(OC)(O)	C(CC[6a]C)(CHNO)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(CCCH)	C(CCCH)(OC)(O)	114.8100	0.000	1	114.8100	0.000	1	114.8100	0.000	1	114.7990	0.000	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	2:4:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	O-2:C-4:O-1:	C(CC[6a]O)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(OC[6a])(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(OC[6a])(CCCH)(O)	107.4410	0.000	1	107.4410	0.000	1	107.4410	0.000	1	107.4410	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	2:4:3:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	N-2:C-4:C-3:	C(CN[5]O)(CH3)(CCN)(H)	C(N[5]C[5]2)(CCCH)(O)	C(NC[6a])(CCCH)(CCH)	C(CN[5]O)(CH3)(CCN)(H)	C(N[5]C[5]2)(CCCH)(O)	C(NC[6a])(CCCH)(CCH)	108.9865	1.022	2	108.9865	1.044	2	108.9865	1.044	2	108.9865	1.044	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CCHH)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(H)	106.6570	0.000	1	106.6570	0.000	1	107.8195	2.599	4	107.7512	1.973	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]O)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CH3)(CCH)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(H)	108.2070	1.731	3	108.2070	2.998	3	107.8195	2.599	4	107.7512	1.973	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	N-3:C-4:O-1:	C(CC[6a]O)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(NC[6a]H)(CCCH)(O)	107.4780	0.000	1	107.4780	0.000	1	107.4780	0.000	1	107.7512	1.973	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	3:4:3:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:	C(CC[6a]O)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(COO)	C(CC[6a]O)(CCHH)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(COO)	109.2260	0.000	1	109.2260	0.000	1	109.2260	0.000	1	109.2260	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:2:1:	C-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5]H)(CH3)(COO)(H)	C(C[5]N[5]2)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[5]H)(CH3)(COO)(H)	C(C[5]N[5]2)(CCCH)(H)	C(CCCH)(OC)(O)	106.5540	0.000	2	106.5540	0.000	2	106.5540	0.000	2	108.6925	4.215	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:2:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]O)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(OC)(O)	C(CC[6a]O)(CCCH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(OC)(O)	109.2271	1.946	8	109.2271	3.786	8	109.2271	3.786	8	108.6925	4.215	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:C-3:H-1:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[5a]O)(CCCH)(CCH)(H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C(CCCH)(CCC)(H)	C(CC[5a]O)(CCCH)(CCH)(H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C(CCCH)(CCC)(H)	107.1440	0.000	1	107.1440	0.000	1	107.1440	0.000	1	109.4758	8.371	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:N-3:O-1:	C(CC[6a]O)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(NCH)(O)	C(CC[6a]O)(CCHH)(CNO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(NCH)(O)	109.6600	0.000	1	109.6600	0.000	1	109.6600	0.000	1	109.4758	8.371	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CCHO)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CCCH)(CHH)(H)	C(CN[5]O)(CCHO)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCCH)(O)	C(CCCH)(CHH)(H)	108.1020	3.801	2	108.1020	14.451	2	108.7900	8.645	3	109.4758	8.371	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CCCH)(CClC)(H)	C(CN[5]O)(CH3)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CCCH)(CClC)(H)	110.1660	0.000	1	110.1660	0.000	1	108.7900	8.645	3	109.4758	8.371	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:3:1:	C-3:N-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(NH3)(CCH)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CCHN)(CCH)(H)	C(CN[5]O)(NH3)(CCH)(H)	C(N[5]C[5]2)(CCHN)(O)	C(CCHN)(CCH)(H)	113.6810	0.000	1	113.6810	0.000	1	113.6810	0.000	1	109.4758	8.371	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	C(CCCH)(CCHH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	C(CCCH)(CCHH)(O)	114.0110	0.000	1	114.0110	0.000	1	110.4660	9.471	4	109.9863	6.694	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	C(CC[3]HH)(CCCH)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]2)(CCCH)(H)	C(CC[3]HH)(CCCH)(O)	111.7290	0.000	1	111.7290	0.000	1	110.4660	9.471	4	109.9863	6.694	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:C-3:H-1:	C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]O[5])(CCCH)(H)	C(CCCH)(CC3)(O)	C(CC[5]H)(CH3)(CCO)(H)	C(C[5]C[5]O[5])(CCCH)(H)	C(CCCH)(CC3)(O)	108.0620	1.640	2	108.0620	2.691	2	110.4660	9.471	4	109.9863	6.694	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]O)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(CH3)(O)	C(CC[6a]O)(CCHH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(CH3)(O)	107.9550	0.000	1	107.9550	0.000	1	107.9550	0.000	1	109.9863	6.694	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-4:O-1:	C(CN[5]O)(CH3)(CCO)(H)	C(N[5]C[5,5]C[5])(CCCH)(O)	C(CCCH)(CCHH)(O)	C(CN[5]O)(CH3)(CCO)(H)	C(N[5]C[5,5]C[5])(CCCH)(O)	C(CCCH)(CCHH)(O)	110.0990	0.000	1	110.0990	0.000	1	110.0990	0.000	1	109.9863	6.694	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	4:4:1:	4:2:1:	C-3:C-4:C-3:H-1:	C[6]-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[6]O)(CH3)(COO)(H)	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	C(CCCH)(OC)(O)	C(CC[6]O)(CH3)(COO)(H)	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	C(CCCH)(OC)(O)	109.8540	0.000	1	109.8540	0.000	1	109.8540	0.000	1	109.8540	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	4:4:1:	4:3:1:	C-3:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2H)(CCCH)(O)	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2H)(CCCH)(O)	C(CCCH)(CCH)(H)	106.1270	0.000	1	106.1270	0.000	1	108.9934	5.944	14	108.9934	5.944	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	4:4:1:	4:3:1:	C-3:C-4:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(O)	C(CCCH)(CCH)(H)	109.2139	2.388	13	109.2139	5.702	13	108.9934	5.944	14	108.9934	5.944	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:1:	4:4:1:	4:4:1:	C-3:C-4:C-3:H-1:	C[5,6,6]-4:C-4:O-1:	C-4:C-4:H-1:	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C(CCCH)(CH3)(H)	C(CC[5,6,6]O)(CH3)(CCH)(H)	C(C[5,6,6]C[5,5,3x6]C[5,6]C[6])(CCCH)(O)	C(CCCH)(CH3)(H)	105.4010	0.000	1	105.4010	0.000	1	105.4010	0.000	1	105.4010	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:2:	3:4:1:	2:4:1:	C-3:C-4:C-3:O-2:	C[6a]-3:C-4:O-1:	S-2:C-4:O-1:	C(CC[6a]O)(CH3)(COS)(ON)	C(C[6a]C[6a]2)(CCCO)(O)	C(SC[6a])(CCCO)(O)	C(CC[6a]O)(CH3)(COS)(ON)	C(C[6a]C[6a]2)(CCCO)(O)	C(SC[6a])(CCCO)(O)	108.8190	0.000	1	108.8190	0.000	1	108.8190	0.000	1	108.8190	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:2:	4:4:1:	4:2:1:	C-3:C-4:C-3:O-2:	C[6]-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[6]O)(CH3)(COO)(OH)	C(C[6]C[5,6]C[6]C)(CCCO)(O)	C(CCCO)(OC)(O)	C(CC[6]O)(CH3)(COO)(OH)	C(C[6]C[5,6]C[6]C)(CCCO)(O)	C(CCCO)(OC)(O)	110.9860	0.000	1	110.9860	0.000	1	110.9940	0.000	2	110.9940	0.000	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:2:	4:4:1:	4:2:1:	C-3:C-4:C-3:O-2:	C[6]-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[6]O)(CH3)(COO)(OH)	C(C[6]C[6]2C)(CCCO)(O)	C(CCCO)(OC)(O)	C(CC[6]O)(CH3)(COO)(OH)	C(C[6]C[6]2C)(CCCO)(O)	C(CCCO)(OC)(O)	111.0020	0.000	1	111.0020	0.000	1	110.9940	0.000	2	110.9940	0.000	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	3:4:1:	4:3:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(CC[6a]CC)(CHH)(H)	104.0460	0.000	1	104.0460	0.000	1	104.0460	0.000	1	104.0460	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	3:4:1:	4:4:1:	C-3:C-4:C-3:C-3:	C[6a]-3:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]O)(CH3)(CCO)2	C(C[6a]C[6a]2)(CC3)(O)	C(CC3)(CH3)(O)	C(CC[6a]O)(CH3)(CCO)2	C(C[6a]C[6a]2)(CC3)(O)	C(CC3)(CH3)(O)	107.2495	0.326	2	107.2495	0.106	2	107.2495	0.106	2	107.2495	0.106	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	3:4:2:	4:2:1:	C-3:C-4:C-3:C-3:	C[6a]-3:C-4:O-2:	C-4:O-2:O-1:	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(C[6a]C[6a]2)(CC3)(OIr)	C(CC3)(OC)(O)	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(C[6a]C[6a]2)(CC3)(OIr)	C(CC3)(OC)(O)	118.3780	0.000	1	118.3780	0.000	1	118.3780	0.000	1	118.3780	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	3:4:2:	4:3:3:	C-3:C-4:C-3:C-3:	C[6a]-3:C-4:O-2:	C-4:C-3:C-3:	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(C[6a]C[6a]2)(CC3)(OIr)	C(CC3)(CCH)(COO)	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(C[6a]C[6a]2)(CC3)(OIr)	C(CC3)(CCH)(COO)	103.9400	0.000	1	103.9400	0.000	1	103.9400	0.000	1	103.9400	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	3:4:4:	4:3:1:	O-3:C-4:C-3:C-3:	N-3:C-4:C-4:	C-4:C-3:H-1:	C(OZn2)(CH3)(CCH)(CCN)	C(NC[6a]Zn)(CCCO)(CH3)	C(CCCO)(CCO)(H)	C(OZn2)(CH3)(CCH)(CCN)	C(NC[6a]Zn)(CCCO)(CH3)	C(CCCO)(CCO)(H)	105.4980	0.000	1	105.4980	0.000	1	105.4980	0.000	1	105.4980	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:1:1:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)2	C(CC[6a]CC)(H)2	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)2	C(CC[6a]CC)(H)2	C(CC[6a]CC)(H)2	111.0200	0.000	1	111.0200	0.000	1	111.0200	0.000	1	111.0200	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:1:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(H)(O)	110.4700	4.780	2	110.4700	22.849	2	110.4700	22.849	2	110.4700	22.849	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6]-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6]2)(CC[6a]HH)(COO)2	C(CC[6]CC)(OC)(O)	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2)(CC[6a]HH)(COO)2	C(CC[6]CC)(OC)(O)	C(CC[6]CC)(OC)(O)	106.9475	0.578	2	106.9475	0.334	2	106.9475	0.334	2	105.7837	3.111	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:N-2:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(NC[6a])(H)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C(CC[6a]CC)(NC[6a])(H)	C(CC[6a]CC)(OC)(O)	107.5080	0.000	1	107.5080	0.000	1	107.5080	0.000	1	105.7837	3.111	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(OC)(O)	106.2755	1.872	2	106.2755	3.503	2	104.9734	3.119	5	105.7837	3.111	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(OC)(O)	102.6480	0.000	1	102.6480	0.000	1	104.9734	3.119	5	105.7837	3.111	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)(OC)(O)	104.8340	0.368	2	104.8340	0.135	2	104.9734	3.119	5	105.7837	3.111	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:1:	4:4:1:	C[6a]-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(OC)(O)	C(CC[6a]CC)2(O)	108.2455	1.611	2	108.2455	2.597	2	108.2455	2.597	2	108.2455	2.597	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:2:2:	4:2:2:	C[6]-3:C-4:C-3:C-3:	C-4:O-2:O-2:	C-4:O-2:O-2:	C(C[6]C[6]N[6])(CH3)(COO)2	C(CC[6]CC)(OCu)(OC)	C(CC[6]CC)(OCu)(OC)	C(C[6]C[6]N[6])(CH3)(COO)2	C(CC[6]CC)(OCu)(OC)	C(CC[6]CC)(OCu)(OC)	107.3550	0.935	2	107.3550	0.874	2	107.3550	0.874	2	107.3550	0.874	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:3:1:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:Br-1:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CHH)(Br)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C(CC[6a]CC)(CHH)(Br)	C(CC[6a]CC)(H)(O)	108.1290	0.000	1	108.1290	0.000	1	108.1290	0.000	1	108.1290	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:3:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:H-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CHH)(H)	C(CC[6a]CC)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C(CC[6a]CC)(CHH)(H)	C(CC[6a]CC)(NN)(H)	104.0060	0.000	1	104.0060	0.000	1	104.0060	0.000	1	103.5055	0.501	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:3:1:	4:2:1:	C[6a]-3:C[6]-4:C-3:C-3:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	C(CC[6a]C[6]C)(NHH)(O)	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	C(CC[6a]C[6]C)(NHH)(O)	C(CC[6a]C[6]C)(OC)(O)	103.0050	0.000	1	103.0050	0.000	1	103.0050	0.000	1	103.5055	0.501	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:3:3:	4:2:1:	C-3:C-4:C-3:C-3:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(CC3)(CCH)(COO)	C(CC3)(OC)(O)	C(CC[6a]O)(CIrCH)(CCC)(COO)	C(CC3)(CCH)(COO)	C(CC3)(OC)(O)	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:4:1:	4:2:1:	C[5a]-3:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(CCHH)(O)	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C(CC[5a]CC)(CCHH)(O)	C(CC[5a]CC)(OC)(O)	98.3217	0.000	1	98.3217	0.000	1	98.3217	0.000	1	103.1847	12.315	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:4:1:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(CC[6a]CH)(O)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C(CC[6a]CC)(CC[6a]CH)(O)	C(CC[6a]CC)(OC)(O)	106.6080	0.000	1	106.6080	0.000	1	106.6080	0.000	1	103.1847	12.315	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:4:1:	4:2:1:	N-3:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(CH3)(O)	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(CH3)(O)	C(CCCN)(OC)(O)	103.9045	0.735	2	103.9045	0.540	2	103.9045	0.540	2	103.1847	12.315	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:3:3:	4:4:1:	4:4:1:	C-3:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]O)(CH3)(CCO)2	C(CC3)(CH3)(O)	C(CC3)(CH3)(O)	C(CC[6a]O)(CH3)(CCO)2	C(CC3)(CH3)(O)	C(CC3)(CH3)(O)	109.0320	0.000	1	109.0320	0.000	1	109.0320	0.000	1	109.0320	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:4:3:	3:3:4:	3:4:4:	C-3:C-4:C-4:C-3:	C[6a]-3:C-3:C-4:	C-3:C-4:C-4:	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC[6a]H)(CC3)	C(CIrH)(CC3)(CH3)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC[6a]H)(CC3)	C(CIrH)(CC3)(CH3)	108.5890	0.000	1	108.5890	0.000	1	108.5890	0.000	1	108.5890	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:4:3:	3:3:4:	4:4:3:	C-3:C-4:C-4:C-3:	C[6a]-3:C-3:C-4:	C-4:C-4:C-3:	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC[6a]Ir)(CC3)	C(CC3)(CH3)(CHH)	C(CC[6a]C)(CIrHH)(CH3)(CCC)	C(C[6a]C[6a]2)(CC[6a]Ir)(CC3)	C(CC3)(CH3)(CHH)	110.2300	0.000	1	110.2300	0.000	1	110.2300	0.000	1	110.2300	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:4:3:	3:4:1:	4:2:1:	C-3:C-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]O)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(O)	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	C(C[6a]C[6a]2)(CC3)(O)	C(CC3)(OC)(O)	111.0716	0.908	5	111.0716	0.824	5	111.0716	0.824	5	111.0716	0.824	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:4:3:	3:4:3:	4:2:1:	C-3:C-4:C-4:C-3:	C[6a]-3:C-4:C-3:	C-4:O-2:O-1:	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC3)(OC)(O)	C(CC[6a]C)(CCHH)(CHHO)(COO)	C(C[6a]C[6a]2)(CC3)(CCC)	C(CC3)(OC)(O)	112.6570	0.000	1	112.6570	0.000	1	112.6570	0.000	1	112.6570	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	3:4:4:3:	4:4:1:	4:2:1:	C-3:C-4:C-4:C-3:	C[5]-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[5]O)(CCHH)2(COO)	C(C[5]C[5]2C)(CC3)(O)	C(CC3)(OC)(O)	C(CC[5]O)(CCHH)2(COO)	C(C[5]C[5]2C)(CC3)(O)	C(CC3)(OC)(O)	106.1225	0.160	4	106.1225	0.026	4	106.1225	0.026	4	106.1225	0.026	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	2:4:1:	2:4:1:	C-4:C-3:C-3:H-1:	O-2:C-4:O-1:	O-2:C-4:O-1:	C(CCHH)(COO)2(H)	C(OC[6])(CCCH)(O)	C(OC[6])(CCCH)(O)	C(CCHH)(COO)2(H)	C(OC[6])(CCCH)(O)	C(OC[6])(CCCH)(O)	110.9170	0.000	1	110.9170	0.000	1	109.8470	2.290	2	109.8470	2.290	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	2:4:1:	2:4:1:	C-4:C-3:C-3:H-1:	O-2:C-4:O-1:	O-2:C-4:O-1:	C(CCHH)(COO)2(H)	C(OC[6a])(CCCH)(O)	C(OC[6a])(CCCH)(O)	C(CCHH)(COO)2(H)	C(OC[6a])(CCCH)(O)	C(OC[6a])(CCCH)(O)	108.7770	0.000	1	108.7770	0.000	1	109.8470	2.290	2	109.8470	2.290	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	2:4:3:	4:2:1:	C-4:C-3:C-3:H-1:	O-2:C-4:C-3:	C-4:O-2:O-1:	C(CH3)(CCO)(COO)(H)	C(OC[6a])(CCCH)(CInC)	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	C(OC[6a])(CCCH)(CInC)	C(CCCH)(OC)(O)	111.9170	0.000	1	111.9170	0.000	1	111.9170	0.000	1	111.9170	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	2:4:4:	2:4:4:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	N-2:C-4:C-4:	C(CCCH)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	C(NC[6a])(CCCH)(CH3)	C(CCCH)(CCN)2(H)	C(NC[6a])(CCCH)(CH3)	C(NC[6a])(CCCH)(CH3)	115.0765	0.853	2	115.0765	0.728	2	115.0765	0.728	2	115.0765	0.728	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	2:4:4:	3:4:1:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	N-3:C-4:O-1:	C(CCHH)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	C(NC[5a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	C(NC[5a]C)(CCCH)(O)	106.9215	0.262	2	106.9215	0.069	2	107.2963	0.456	3	107.2963	0.456	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	2:4:4:	3:4:1:	C-4:C-3:C-3:H-1:	N-2:C-4:C-4:	N-3:C-4:O-1:	C(CH3)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	C(NC[5a]H)(CCCH)(O)	C(CH3)(CCN)(CNO)(H)	C(NN[5a])(CCCH)(CH3)	C(NC[5a]H)(CCCH)(O)	108.0460	0.000	1	108.0460	0.000	1	107.2963	0.456	3	107.2963	0.456	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	2:4:1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	O-2:C-4:O-1:	C(CC[6a]HN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	C(OC[6a])(CCCH)(O)	C(CC[6a]HN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	C(OC[6a])(CCCH)(O)	108.1810	0.000	1	108.1810	0.000	1	108.1810	0.000	1	108.8540	0.906	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	2:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	O-2:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(OC[6])(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(OC[6])(CCCH)(O)	109.5270	0.000	1	109.5270	0.000	1	109.5270	0.000	1	108.8540	0.906	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	N-3:C-4:O-1:	C(CHHS)(CCH)(CNO)(H)	C(CC[6a]2)(CCCH)(H)	C(NC[6a]C)(CCCH)(O)	C(CHHS)(CCH)(CNO)(H)	C(CC[6a]2)(CCCH)(H)	C(NC[6a]C)(CCCH)(O)	105.6550	0.000	1	105.6550	0.000	1	105.6550	0.000	1	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[5]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[5]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	104.1630	0.594	2	104.1630	0.353	2	106.3819	3.084	12	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]CH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	106.1899	1.025	7	106.1899	1.050	7	106.3819	3.084	12	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]C[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	107.5950	0.000	1	107.5950	0.000	1	106.3819	3.084	12	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(CC[6a]HH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(C[6a]C[6a]2)(CCCH)(O)	108.6665	2.293	2	108.6665	5.259	2	106.3819	3.084	12	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CCHH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	106.3800	2.351	7	106.3800	5.526	7	106.3122	4.699	15	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CC[5]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	C(CC[5]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	105.6385	2.058	2	105.6385	4.237	2	106.3122	4.699	15	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CC[5a]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	C(CC[5a]HH)(CNO)2(H)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(CCCH)(O)	105.7116	1.630	5	105.7116	2.657	5	106.3122	4.699	15	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CC[6a]CH)(CNO)2(H)	C(NC[6a]H)(CCCH)(O)	C(NC[6a]H)(CCCH)(O)	C(CC[6a]CH)(CNO)2(H)	C(NC[6a]H)(CCCH)(O)	C(NC[6a]H)(CCCH)(O)	110.1880	0.000	1	110.1880	0.000	1	106.3122	4.699	15	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[6a]C[6a]2)(CC[5]CH)(O)	104.1630	0.000	1	104.1630	0.000	1	106.5580	3.089	4	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[6a]C[6a]2)(CC[5]CH)(O)	107.8210	0.569	2	107.8210	0.323	2	106.5580	3.089	4	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[6a]C[6a]2)(CC[5]CH)(O)	106.4270	0.000	1	106.4270	0.000	1	106.5580	3.089	4	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:1:	S-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]C)(CCHS)(H)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]C)(CCHS)(H)	111.4023	1.250	3	111.4023	1.561	3	111.4023	1.561	3	106.7817	5.378	35	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	3:4:3:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-3:C-4:C-3:	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(COO)	C(CC[5a]HH)(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[6a]H)(CCCH)(COO)	112.8010	0.000	1	112.8010	0.000	1	112.8010	0.000	1	112.8010	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)(H)	C(CC[5,6]H)(CCCH)(H)	C(CCCH)(OC)(O)	C(CCHH)(CCH)(COO)(H)	C(CC[5,6]H)(CCCH)(H)	C(CCCH)(OC)(O)	111.7820	0.000	1	111.7820	0.000	1	110.3980	4.838	5	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCHN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(OC)(O)	113.3110	0.000	1	113.3110	0.000	1	110.3980	4.838	5	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCH)(COO)(H)	C(CC[6a]C)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCH)(COO)(H)	C(CC[6a]C)(CCCH)(H)	C(CCCH)(OC)(O)	107.6060	0.000	1	107.6060	0.000	1	110.3980	4.838	5	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(H)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(OC)(O)	109.6455	0.156	2	109.6455	0.024	2	110.3980	4.838	5	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(OH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(OH)(O)	106.5930	0.000	1	106.5930	0.000	1	108.1977	3.668	3	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(OC)(O)	109.0000	1.864	2	109.0000	3.474	2	108.1977	3.668	3	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:O-2:O-1:	C(CCHN)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(OC)(O)	C(CCHN)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(OC)(O)	110.1700	0.000	1	110.1700	0.000	1	108.9720	1.290	3	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]HS)(CNO)(COO)(H)	C(NC[6a]S)(CCCH)(O)	C(CCCH)(OC)(O)	C(CC[6a]HS)(CNO)(COO)(H)	C(NC[6a]S)(CCCH)(O)	C(CCCH)(OC)(O)	107.9110	0.000	1	107.9110	0.000	1	108.9720	1.290	3	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:O-2:O-1:	C(CH3)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(OC)(O)	C(CH3)(CNO)(COO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(OC)(O)	108.8350	0.000	1	108.8350	0.000	1	108.9720	1.290	3	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:N-2:H-1:	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CCCH)(NO)(H)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CCCH)(NO)(H)	110.0240	0.000	1	110.0240	0.000	1	110.0240	0.000	1	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(CC[5]CH)(OC)(O)	112.1880	0.000	1	112.1880	0.000	1	112.1880	0.000	1	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	C(CC[5]CH)(OC)(O)	107.8000	0.000	1	107.8000	0.000	1	107.8000	0.000	1	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:2:1:	P-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:O-2:O-1:	C(PO3)(CNO)(COO)(H)	C(NC[6a]H)(CCHP)(O)	C(CCHP)(OC)(O)	C(PO3)(CNO)(COO)(H)	C(NC[6a]H)(CCHP)(O)	C(CCHP)(OC)(O)	111.1993	1.916	3	111.1993	3.671	3	111.1993	3.671	3	109.8299	3.986	17	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(CCC)(H)	107.0410	0.000	1	107.0410	0.000	1	110.7165	27.019	2	109.2980	9.244	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(CSiC)(H)	C(CH3)(CCH)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(CSiC)(H)	114.3920	0.000	1	114.3920	0.000	1	110.7165	27.019	2	109.2980	9.244	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CCCH)(CCF)(H)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	C(CCCH)(CCF)(H)	107.0250	0.000	1	107.0250	0.000	1	107.0250	0.000	1	109.2980	9.244	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:3:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(CC[5]CH)(CHH)(H)	109.0160	0.779	2	109.0160	0.607	2	109.0160	0.607	2	109.2980	9.244	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[3x6]HH)(CCCH)(O)	C(CC[6a]2H)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CC[3x6]HH)(CCCH)(O)	104.0120	0.437	2	104.0120	0.191	2	106.2414	3.488	7	107.1031	4.773	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(CH3)(O)	107.3257	1.067	3	107.3257	1.140	3	106.2414	3.488	7	107.1031	4.773	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(CH3)(O)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(O)	C(CCCH)(CH3)(O)	106.8445	2.064	2	106.8445	4.260	2	106.2414	3.488	7	107.1031	4.773	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	N-3:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]2H)(CCO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(CH3)(O)	C(CC[6a]2H)(CCO)(CNO)(H)	C(NC[6a]H)(CCCH)(O)	C(CCCH)(CH3)(O)	107.3420	0.000	1	107.3420	0.000	1	107.3420	0.000	1	107.1031	4.773	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CN[5]O)(CCO)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CCCH)(CH3)(O)	109.9995	0.015	2	109.9995	0.000	2	109.9995	0.000	2	107.1031	4.773	10	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CCC)(CCH)(H)	C(CC[3,5]H)(CCCH)(H)	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CCC)(CCH)(H)	C(CC[3,5]H)(CCCH)(H)	C(CCCH)(CH3)(CHH)	114.0220	0.000	1	114.0220	0.000	1	113.8075	0.092	2	112.3273	3.001	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C-4:C-4:C-3:	C(CH3)(CCC)(CCH)(H)	C(CC[6a]C)(CCCH)(H)	C(CCCH)(CCHH)(CCH)	C(CH3)(CCC)(CCH)(H)	C(CC[6a]C)(CCCH)(H)	C(CCCH)(CCHH)(CCH)	113.5930	0.000	1	113.5930	0.000	1	113.8075	0.092	2	112.3273	3.001	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:C-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-4:C-3:	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CCCH)(CH3)(CHH)	C(CC[5a]HH)(CN[5]O)(CCC)(H)	C(N[5]C[5]2)(CCCH)(O)	C(CCCH)(CH3)(CHH)	110.8470	0.382	2	110.8470	0.146	2	110.8470	0.146	2	112.3273	3.001	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:2:	4:2:1:	C-4:C-3:C-3:H-1:	C[5]-3:C-4:N-2:	C-4:O-2:O-1:	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[5]C[5]S[5])(CCCH)(NN)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[5]N)(COO)(H)	C(C[5]C[5]S[5])(CCCH)(NN)	C(CCCH)(OC)(O)	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:3:	3:4:1:	C-4:C-3:C-3:H-1:	N-3:C-4:C-3:	N-3:C-4:O-1:	C(CCHH)(CCN)(CNO)(H)	C(NC[6a]H)(CCCH)(CCH)	C(NC[6a]C)(CCCH)(O)	C(CCHH)(CCN)(CNO)(H)	C(NC[6a]H)(CCCH)(CCH)	C(NC[6a]C)(CCCH)(O)	105.6347	0.298	3	105.6347	0.089	3	105.6347	0.089	3	105.6347	0.089	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:3:	4:2:1:	C-4:C-3:C-3:H-1:	C-3:C-4:C-3:	C-4:O-2:O-1:	C(CN[6a]HH)(CCC)(COO)(H)	C(CC[6]H)(CCCH)(COO)	C(CCCH)(OC)(O)	C(CN[6a]HH)(CCC)(COO)(H)	C(CC[6]H)(CCCH)(COO)	C(CCCH)(OC)(O)	113.2340	0.000	1	113.2340	0.000	1	113.2340	0.000	1	113.2340	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:4:	2:4:4:	C-4:C-3:C-3:H-1:	N-3:C-4:C-4:	N-2:C-4:C-4:	C(CC[6a]CO)(CCN)2(H)	C(NC[6a]Pb)(CCCH)(CH3)	C(NC[6a])(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	C(NC[6a]Pb)(CCCH)(CH3)	C(NC[6a])(CCCH)(CH3)	108.5980	2.727	2	108.5980	7.434	2	108.5980	7.434	2	108.5980	7.434	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:4:	3:4:4:	B-4:C-3:C-3:H-1:	N-3:C-4:C-4:	N-3:C-4:C-4:	C(BHHP)(CCN)2(H)	C(NC[6a]Mg)(CBCH)(CH3)	C(NC[6a]Mg)(CBCH)(CH3)	C(BHHP)(CCN)2(H)	C(NC[6a]Mg)(CBCH)(CH3)	C(NC[6a]Mg)(CBCH)(CH3)	119.4120	0.000	1	119.4120	0.000	1	119.4120	0.000	1	118.5095	1.629	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	3:4:4:	3:4:4:	C-4:C-3:C-3:H-1:	N-3:C-4:C-4:	N-3:C-4:C-4:	C(CH3)(CCN)2(H)	C(NC[6a]Pt)(CCCH)(CH3)	C(NC[6a]Pt)(CCCH)(CH3)	C(CH3)(CCN)2(H)	C(NC[6a]Pt)(CCCH)(CH3)	C(NC[6a]Pt)(CCCH)(CH3)	117.6070	0.000	1	117.6070	0.000	1	117.6070	0.000	1	118.5095	1.629	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:1:1:	4:1:1:	C-4:C-3:C-3:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CC[5]2H)(COO)2(H)	C(CCCH)(O)2	C(CCCH)(O)2	C(CC[5]2H)(COO)2(H)	C(CCCH)(O)2	C(CCCH)(O)2	107.4980	0.000	1	107.4980	0.000	1	107.4980	0.000	1	108.0270	0.560	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:1:1:	4:1:1:	Si-4:C-3:C-3:C-1:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(SiCCN)(CHH)2(C)	C(CSiCC)(H)2	C(CSiCC)(H)2	C(SiCCN)(CHH)2(C)	C(CSiCC)(H)2	C(CSiCC)(H)2	108.5560	0.000	1	108.5560	0.000	1	108.5560	0.000	1	108.0270	0.560	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OH)(O)	C(CCCH)(O)2	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OH)(O)	C(CCCH)(O)2	109.6480	0.000	1	109.6480	0.000	1	109.6480	0.000	1	109.1100	0.579	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:1:1:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(C[6]C[6]2H)(CHH)(COO)(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(H)2	108.5720	0.000	1	108.5720	0.000	1	108.5720	0.000	1	109.1100	0.579	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:Cl-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(Cl)	C(CClCC)(OC)(O)	C(CClCC)(OC)(O)	C(CCHH)(COO)2(Cl)	C(CClCC)(OC)(O)	C(CClCC)(OC)(O)	108.6295	2.296	2	108.6295	5.272	2	108.6295	5.272	2	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(F)	C(CCCF)(OC)(O)	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	C(CCCF)(OC)(O)	C(CCCF)(OC)(O)	111.0830	2.741	2	111.0830	7.512	2	110.3073	3.170	6	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(F)	C(CCCF)(OC)(O)	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	C(CCCF)(OC)(O)	C(CCCF)(OC)(O)	109.9195	1.476	4	109.9195	2.178	4	110.3073	3.170	6	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC3)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC3)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	109.8330	0.000	1	109.8330	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.9631	1.716	8	108.9631	2.945	8	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(H)	C(CCCH)(OMn)(O)	C(CCCH)(OMn)(O)	C(CCCH)(COO)2(H)	C(CCCH)(OMn)(O)	C(CCCH)(OMn)(O)	108.5600	0.000	1	108.5600	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCCO)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CCCO)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	113.0200	0.000	1	113.0200	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.1856	1.892	5	108.1856	3.580	5	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	C(CCHH)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	110.3220	0.000	1	110.3220	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(OH)(O)	C(CCCH)(OH)(O)	C(CCHH)(COO)2(H)	C(CCCH)(OH)(O)	C(CCCH)(OH)(O)	108.2393	0.504	3	108.2393	0.254	3	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(H)	C(CCCH)(OZn)(O)	C(CCCH)(OZn)(O)	C(CCHH)(COO)2(H)	C(CCCH)(OZn)(O)	C(CCCH)(OZn)(O)	107.7460	0.000	1	107.7460	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHN)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CCHN)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	109.9935	0.971	2	109.9935	0.943	2	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHP)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CCHP)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.5990	0.000	1	108.5990	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	106.3421	5.340	4	106.3421	28.517	4	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[5]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.0420	4.941	2	108.0420	24.416	2	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]2H)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	C(CC[5a]2H)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	104.6910	0.000	1	104.6910	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	107.6744	1.563	5	107.6744	2.442	5	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	107.9867	1.925	6	107.9867	3.706	6	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	105.1290	0.000	1	105.1290	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6,6]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6,6]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.5020	0.000	1	108.5020	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	106.8050	1.193	4	106.8050	1.422	4	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.3563	1.340	3	108.3563	1.795	3	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]2C)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]2C)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	107.1200	0.000	1	107.1200	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.3610	1.642	6	108.3610	2.695	6	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]C[5]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	107.6415	1.265	2	107.6415	1.600	2	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.6900	1.820	4	108.6900	3.313	4	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	116.7310	0.000	1	116.7310	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OMn)(O)	C(CCCH)(OMn)(O)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OMn)(O)	C(CCCH)(OMn)(O)	111.4010	0.000	1	111.4010	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OPt)(O)	C(CCCH)(OPt)(O)	C(CC[6a]HH)(COO)2(H)	C(CCCH)(OPt)(O)	C(CCCH)(OPt)(O)	104.1450	0.000	1	104.1450	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HN)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]HN)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	108.9643	2.105	3	108.9643	4.430	3	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HP)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	109.9338	1.616	4	109.9338	2.611	4	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]N[5a]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	107.5773	1.770	3	107.5773	3.133	3	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]N[6]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	C(CC[6a]N[6]H)(COO)2(H)	C(CCCH)(OC)(O)	C(CCCH)(OC)(O)	109.2520	0.000	1	109.2520	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CH3)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	C(CH3)(COO)2(H)	C(CCCH)(OCu)(O)	C(CCCH)(OCu)(O)	112.6420	0.000	1	112.6420	0.000	1	108.4131	5.798	79	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[4]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	C(CC[4]CH)(OC)(O)	C(CC[4]CH)(OC)(O)	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	C(CC[4]CH)(OC)(O)	C(CC[4]CH)(OC)(O)	108.8400	0.000	1	108.8400	0.000	1	108.8400	0.000	1	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[3,5]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	106.7360	0.000	1	106.7360	0.000	1	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	111.9430	0.000	1	111.9430	0.000	1	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	114.2870	0.000	1	114.2870	0.000	1	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	110.4090	0.922	2	110.4090	0.850	2	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	107.7735	0.786	2	107.7735	0.617	2	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	108.1360	0.000	1	108.1360	0.000	1	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	108.6203	3.873	3	108.6203	15.003	3	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OH)(O)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(COO)2(H)	C(CC[5]CH)(OH)(O)	C(CC[5]CH)(OH)(O)	110.4190	0.000	1	110.4190	0.000	1	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	111.5497	1.666	3	111.5497	2.774	3	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)2(H)	C(CC[5]CH)(OC)(O)	C(CC[5]CH)(OC)(O)	109.1550	0.000	1	109.1550	0.000	1	109.8469	6.465	16	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:S-2:O-1:	C-4:S-2:O-1:	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C(CC[5]CH)(SC[3x6])(O)	C(CC[5]CH)(SC[3x6])(O)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C(CC[5]CH)(SC[3x6])(O)	C(CC[5]CH)(SC[3x6])(O)	109.3200	0.000	1	109.3200	0.000	1	106.5550	3.674	4	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:S-2:O-1:	C-4:S-2:O-1:	C(C[5]C[5]2H)(COS)2(H)	C(CC[5]CH)(SC)(O)	C(CC[5]CH)(SC)(O)	C(C[5]C[5]2H)(COS)2(H)	C(CC[5]CH)(SC)(O)	C(CC[5]CH)(SC)(O)	105.6333	0.643	3	105.6333	0.414	3	106.5550	3.674	4	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[5,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	107.2160	0.000	1	107.2160	0.000	1	109.0835	7.687	14	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[5a,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	110.4165	2.842	2	110.4165	8.076	2	109.0835	7.687	14	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	107.6277	2.051	6	107.6277	4.207	6	109.0835	7.687	14	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]N[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	109.9810	0.000	1	109.9810	0.000	1	109.0835	7.687	14	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OC)(O)	C(CC[6]CH)(OC)(O)	111.0480	4.322	3	111.0480	18.681	3	109.0835	7.687	14	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OH)(O)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(COO)2(H)	C(CC[6]CH)(OH)(O)	C(CC[6]CH)(OH)(O)	110.2290	0.000	1	110.2290	0.000	1	109.0835	7.687	14	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:2:1:	4:2:1:	N-4:C-3:C-3:H-1:	C-4:N-2:O-1:	C-4:N-2:O-1:	C(NH3)(CNO)2(H)	C(CCHN)(NC)(O)	C(CCHN)(NC)(O)	C(NH3)(CNO)2(H)	C(CCHN)(NC)(O)	C(CCHN)(NC)(O)	107.0430	0.000	1	107.0430	0.000	1	107.0430	0.000	1	108.7037	6.128	123	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:1:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:H-1:H-1:	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(H)2	C(CCCH)(CCH)(CHH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(H)2	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	108.2610	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(OC)(O)	109.5080	0.000	1	109.5080	0.000	1	108.4330	1.484	5	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[5]HO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(OC)(O)	C(CC[5]HO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(OC)(O)	109.0650	0.000	1	109.0650	0.000	1	108.4330	1.484	5	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CC[6a]CO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(OC)(O)	107.8640	1.306	3	107.8640	1.705	3	108.4330	1.484	5	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(CC[6]CH)(CNO)(COO)(H)	C(CCCH)(NHH)(O)	C(CCCH)(OH)(O)	C(CC[6]CH)(CNO)(COO)(H)	C(CCCH)(NHH)(O)	C(CCCH)(OH)(O)	110.9670	0.000	1	110.9670	0.000	1	109.1825	6.369	2	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CNO)(COO)(H)	C(CCCH)(NCH)(O)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(H)	C(CCCH)(NCH)(O)	C(CCCH)(OC)(O)	107.3980	0.000	1	107.3980	0.000	1	109.1825	6.369	2	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C(CC[5]CH)(CCH)(H)	C(CC[5]CH)(OH)(O)	108.1430	0.000	1	108.1430	0.000	1	108.1430	0.000	1	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CCH)(H)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CCH)(H)	C(CC[6]CH)(OC)(O)	109.0510	0.000	1	109.0510	0.000	1	109.3360	0.162	2	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CC[6a]H)(H)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	C(CC[6]CH)(CC[6a]H)(H)	C(CC[6]CH)(OC)(O)	109.6210	0.000	1	109.6210	0.000	1	109.3360	0.162	2	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:2:1:	S-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(NCH)(O)	C(CCHS)(OC)(O)	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(NCH)(O)	C(CCHS)(OC)(O)	110.2670	0.000	1	110.2670	0.000	1	110.2670	0.000	1	108.8738	1.653	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	105.7660	2.294	3	105.7660	5.261	3	106.6050	5.490	7	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CCHH)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	105.7715	0.308	2	105.7715	0.095	2	106.6050	5.490	7	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6]HN)(CCH)2(H)	C(CCCH)(CHH)(H)	C(CCCH)(CHH)(H)	C(CC[6]HN)(CCH)2(H)	C(CCCH)(CHH)(H)	C(CCCH)(CHH)(H)	110.9410	0.000	1	110.9410	0.000	1	106.6050	5.490	7	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CN[5]CH)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	C(CN[5]CH)(CCH)2(H)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(H)	106.4530	0.000	1	106.4530	0.000	1	106.6050	5.490	7	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCCH)(CCH)(CNO)(H)	C(CCCH)(CCO)(H)	C(CCCH)(NCH)(O)	C(CCCH)(CCH)(CNO)(H)	C(CCCH)(CCO)(H)	C(CCCH)(NCH)(O)	109.7770	0.000	1	109.7770	0.000	1	108.6077	12.633	3	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(NCH)(O)	C(CCCO)(CCH)(CNO)(H)	C(CCCH)(CHH)(H)	C(CCCH)(NCH)(O)	111.4300	0.000	1	111.4300	0.000	1	108.6077	12.633	3	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(NCC)(O)	C(CC[6a]HH)(CCH)(CNO)(H)	C(CCCH)(CCH)(H)	C(CCCH)(NCC)(O)	104.6160	0.000	1	104.6160	0.000	1	108.6077	12.633	3	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CCCH)(CNO)2(H)	C(CCCH)(NNiC)(O)	C(CCCH)(NNiC)(O)	C(CCCH)(CNO)2(H)	C(CCCH)(NNiC)(O)	C(CCCH)(NNiC)(O)	120.4350	0.000	1	120.4350	0.000	1	113.3790	60.522	4	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CCHH)(CNO)2(H)	C(CCCH)(NHH)(O)	C(CCCH)(NHH)(O)	C(CCHH)(CNO)2(H)	C(CCCH)(NHH)(O)	C(CCCH)(NHH)(O)	107.0470	0.000	1	107.0470	0.000	1	113.3790	60.522	4	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CNO)2(H)	C(CCCH)(NNiC)(O)	C(CCCH)(NNiC)(O)	C(CC[6a]HH)(CNO)2(H)	C(CCCH)(NNiC)(O)	C(CCCH)(NNiC)(O)	119.7780	0.000	1	119.7780	0.000	1	113.3790	60.522	4	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CH3)(CNO)2(H)	C(CCCH)(NHH)(O)	C(CCCH)(NHH)(O)	C(CH3)(CNO)2(H)	C(CCCH)(NHH)(O)	C(CCCH)(NHH)(O)	106.2560	0.000	1	106.2560	0.000	1	113.3790	60.522	4	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C[4]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	C(CC[4]CH)(CC[3]H)(H)	C(CC[4]CH)(CC[3]H)(H)	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	C(CC[4]CH)(CC[3]H)(H)	C(CC[4]CH)(CC[3]H)(H)	107.5970	0.000	1	107.5970	0.000	1	107.5970	0.000	1	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CC[5]CH)(NC[6]H)(O)	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C(CC[5]CH)(NC[6]H)(O)	C(CC[5]CH)(CCO)(H)	107.5290	0.000	1	107.5290	0.000	1	107.5290	0.000	1	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CCH)2(H)	C(CC[6]CH)(CCH)(H)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCH)2(H)	C(CC[6]CH)(CCH)(H)	C(CC[6]CH)(CCH)(H)	106.3205	0.216	2	106.3205	0.047	2	106.3205	0.047	2	108.5189	21.851	18	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:C-4:O-1:	C(CH3)(CCO)(CNO)(H)	C(CCCH)(NCH)(O)	C(CCCH)2(O)	C(CH3)(CCO)(CNO)(H)	C(CCCH)(NCH)(O)	C(CCCH)2(O)	109.5720	0.000	1	109.5720	0.000	1	109.5720	0.000	1	109.5720	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:3:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CHH)(CHO)	C(CCCH)(OC)(O)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CHH)(CHO)	C(CCCH)(OC)(O)	109.0590	0.000	1	109.0590	0.000	1	110.3507	5.354	3	111.3623	7.663	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:3:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	C(CCCH)(OC)(O)	108.9710	0.000	1	108.9710	0.000	1	110.3507	5.354	3	111.3623	7.663	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:3:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	C(CCCH)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CCH)(COO)	C(CCCH)(OC)(O)	113.0220	0.000	1	113.0220	0.000	1	110.3507	5.354	3	111.3623	7.663	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CC[5]CH)(CHN)(COO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C(CC[5]CH)(CHN)(COO)	C(CC[5]CH)(OC)(O)	114.3970	0.000	1	114.3970	0.000	1	114.3970	0.000	1	111.3623	7.663	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:3:	4:2:2:	C-4:C-3:C-3:H-1:	C-4:C-3:C-3:	C-4:O-2:O-2:	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CIrC)(COO)	C(CCCH)(OIr)(OC)	C(CCHH)(CCC)(COO)(H)	C(CCCH)(CIrC)(COO)	C(CCCH)(OIr)(OC)	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:4:	4:3:4:	C-4:C-3:C-3:H-1:	C-4:N-3:C-4:	C-4:N-3:C-4:	C(CC[6a]HH)(CCN)2(H)	C(CCCH)(NCuC)(CH3)	C(CCCH)(NCuC)(CH3)	C(CC[6a]HH)(CCN)2(H)	C(CCCH)(NCuC)(CH3)	C(CCCH)(NCuC)(CH3)	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	115.5949	1.371	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:3:4:	4:3:4:	C[6,6]-4:C-3:C-3:H-1:	C-4:N-3:C-4:	C-4:N-3:C-4:	C(C[6,6]C[3x6]2O)(CCN)2(H)	C(CC[6,6]CH)(NC[6a]Li)(CH3)	C(CC[6,6]CH)(NC[6a]Li)(CH3)	C(C[6,6]C[3x6]2O)(CCN)2(H)	C(CC[6,6]CH)(NC[6a]Li)(CH3)	C(CC[6,6]CH)(NC[6a]Li)(CH3)	115.1555	0.154	6	115.1555	0.024	6	115.1555	0.024	6	115.5949	1.371	7	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C-4:C-3:C-3:F-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CH3)(CCO)(COO)(F)	C(CCCF)(CCCH)(O)	C(CCCF)(OC)(O)	C(CH3)(CCO)(COO)(F)	C(CCCF)(CCCH)(O)	C(CCCF)(OC)(O)	110.0800	0.000	1	110.0800	0.000	1	110.0800	0.000	1	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CCHN)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(OC)(O)	C(CCHN)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(OC)(O)	108.7423	0.151	3	108.7423	0.023	3	108.0648	1.895	9	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(OC)(O)	109.9590	0.000	1	109.9590	0.000	1	108.0648	1.895	9	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(OC)(O)	106.1940	0.769	2	106.1940	0.592	2	108.0648	1.895	9	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCO)(COO)(H)	C(CCCH)(CC3)(O)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCO)(COO)(H)	C(CCCH)(CC3)(O)	C(CCCH)(OC)(O)	107.7680	0.000	1	107.7680	0.000	1	108.0648	1.895	9	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCO)(COO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(OC)(O)	107.0100	0.000	1	107.0100	0.000	1	108.0648	1.895	9	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CH3)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(OC)(O)	109.2310	0.000	1	109.2310	0.000	1	108.0648	1.895	9	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:2:1:	C[6]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CC[6]CH)(CH3)(O)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	C(CC[6]CH)(CH3)(O)	C(CC[6]CH)(OC)(O)	109.3462	0.596	4	109.3462	0.355	4	109.3462	0.355	4	108.5749	1.786	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCC)(H)	C(CCCH)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCC)(H)	112.7440	0.000	1	112.7440	0.000	1	111.9865	1.148	2	108.9170	4.897	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CCO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(CCC)(H)	111.2290	0.000	1	111.2290	0.000	1	111.9865	1.148	2	108.9170	4.897	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:N-3:O-1:	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(NCC)(O)	C(CC[5a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(NCC)(O)	108.1300	0.000	1	108.1300	0.000	1	107.7337	1.149	3	108.9170	4.897	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(NCH)(O)	C(CC[6a]HH)(CCO)(CNO)(H)	C(CCCH)(CH3)(O)	C(CCCH)(NCH)(O)	108.5510	0.000	1	108.5510	0.000	1	107.7337	1.149	3	108.9170	4.897	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:N-3:O-1:	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(NCC)(O)	C(CC[6a]HN)(CCO)(CNO)(H)	C(CCCH)(CCHH)(O)	C(CCCH)(NCC)(O)	106.5200	0.000	1	106.5200	0.000	1	107.7337	1.149	3	108.9170	4.897	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:3:1:	C[3]-4:C-3:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CC[3]CH)(O)	C(CC[3]CH)(CCC)(H)	109.9670	0.000	1	109.9670	0.000	1	108.0540	2.777	3	108.9170	4.897	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:3:1:	C[3]-4:C-3:C-3:H-1:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	C(C[5]C[5]2C)(CC[3]CH)(O)	C(CC[3]CH)(CCC)(H)	107.0975	0.255	2	107.0975	0.065	2	108.0540	2.777	3	108.9170	4.897	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC3)(CCO)2(H)	C(CCCH)(CCCO)(O)	C(CCCH)2(O)	C(CC3)(CCO)2(H)	C(CCCH)(CCCO)(O)	C(CCCH)2(O)	110.3560	0.000	2	110.3560	0.000	2	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(O)	C(CCCH)2(O)	C(CCHH)(CCO)2(H)	C(CCCH)(CCHH)(O)	C(CCCH)2(O)	111.4740	0.000	1	111.4740	0.000	1	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	C(CCHH)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	108.9567	0.503	3	108.9567	0.253	3	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[5a]C[6a]H)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	C(CC[5a]C[6a]H)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	106.8340	0.000	1	106.8340	0.000	1	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]3)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	C(CC[6a]3)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	105.7490	0.000	1	105.7490	0.000	1	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]CH)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	C(CC[6a]CH)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	106.8997	1.010	4	106.8997	1.020	4	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	C(CC[6a]HH)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	108.7887	0.500	3	108.7887	0.250	3	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	C(CC[6a]HN)(CCO)2(H)	C(CCCH)(CH3)(O)	C(CCCH)(CH3)(O)	106.8620	0.000	1	106.8620	0.000	1	108.2791	2.878	16	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C[5,5]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C(CC[5,5]CH)(CH3)(O)	C(CC[5,5]CH)(CH3)(O)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C(CC[5,5]CH)(CH3)(O)	C(CC[5,5]CH)(CH3)(O)	107.1100	0.000	1	107.1100	0.000	1	107.1100	0.000	1	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C[5]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	C(CC[5]CH)(CH3)(O)	107.7030	0.000	1	107.7030	0.000	1	107.3960	0.188	2	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:1:	4:4:1:	C[5]-4:C-3:C-3:H-1:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(C[5]C[5]O[5]H)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)2(H)	C(CC[5]CH)(CH3)(O)	C(CC[5]CH)(CH3)(O)	107.0890	0.000	1	107.0890	0.000	1	107.3960	0.188	2	108.1246	2.546	19	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:2:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:C-3:H-1:	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CCHN)(NC)	C(CCCH)(CCH)(H)	C(CC3)(CCH)(CCN)(H)	C(CCCH)(CCHN)(NC)	C(CCCH)(CCH)(H)	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:2:	4:4:2:	C-4:C-3:C-3:H-1:	C-4:C-4:N-2:	C-4:C-4:N-2:	C(CCHH)(CCN)2(H)	C(CCCH)(CH3)(NC)	C(CCCH)(CH3)(NC)	C(CCHH)(CCN)2(H)	C(CCCH)(CH3)(NC)	C(CCCH)(CH3)(NC)	99.5486	0.000	1	99.5486	0.000	1	99.5486	0.000	1	99.5486	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:3:	4:2:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CH3)(CCC)	C(CCCH)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)(H)	C(CCCH)(CH3)(CCC)	C(CCCH)(OC)(O)	111.5265	1.766	2	111.5265	3.118	2	111.5265	3.118	2	111.5265	3.118	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:1:	4:4:3:	4:3:1:	C-4:C-3:C-3:H-1:	C-4:C-4:C-3:	C-4:C-3:H-1:	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CH3)(CHH)	C(CCCH)(CCH)(H)	C(CCHH)(CCC)(CCH)(H)	C(CCCH)(CH3)(CHH)	C(CCCH)(CCH)(H)	114.0690	0.000	1	114.0690	0.000	1	114.0690	0.000	1	114.0690	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	2:4:1:	2:4:1:	C-4:C-3:C-3:O-2:	S-2:C-4:H-1:	O-2:C-4:O-1:	C(CH3)(CHS)(COO)(OH)	C(SC[6a])(CCCO)(H)	C(OC[6])(CCCO)(O)	C(CH3)(CHS)(COO)(OH)	C(SC[6a])(CCCO)(H)	C(OC[6])(CCCO)(O)	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	2:4:1:	4:4:1:	C-4:C-3:C-3:O-2:	S-2:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)(COS)(ON)	C(SC[6a])(CCCO)(O)	C(CCCO)(CCHH)(O)	C(CC[6a]HH)(CCO)(COS)(ON)	C(SC[6a])(CCCO)(O)	C(CCCO)(CCHH)(O)	107.6880	0.000	1	107.6880	0.000	1	107.0405	0.839	2	107.0405	0.839	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	2:4:1:	4:4:1:	C-4:C-3:C-3:O-2:	S-2:C-4:O-1:	C-4:C-4:O-1:	C(CH3)(CCO)(COS)(OH)	C(SC[6a])(CCCO)(O)	C(CCCO)(CCHH)(O)	C(CH3)(CCO)(COS)(OH)	C(SC[6a])(CCCO)(O)	C(CCCO)(CCHH)(O)	106.3930	0.000	1	106.3930	0.000	1	107.0405	0.839	2	107.0405	0.839	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	2:4:4:	4:2:1:	C-4:C-3:C-3:C-2:	N-2:C-4:C-4:	C-4:O-2:O-1:	C(CC[5a]HH)(CCN)(COO)(CN)	C(NC[6a])(CC3)(CF3)	C(CC3)(OC)(O)	C(CC[5a]HH)(CCN)(COO)(CN)	C(NC[6a])(CC3)(CF3)	C(CC3)(OC)(O)	111.5390	0.000	1	111.5390	0.000	1	111.5390	0.000	1	111.5390	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:3:4:	4:2:1:	C-4:C-3:C-3:C-2:	C-3:C-3:C-4:	C-4:O-2:O-1:	C(CCCH)(CCC)(COO)(CN)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CC3)(OC)(O)	109.0945	1.681	2	109.0945	2.825	2	108.9360	1.488	3	108.9360	1.488	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:3:4:	4:2:1:	C-4:C-3:C-3:C-2:	C-3:C-3:C-4:	C-4:O-2:O-1:	C(CCHH)(CCC)(COO)(CN)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)(CN)	C(CC[6a]H)(CC[6a]O)(CC3)	C(CC3)(OC)(O)	108.6190	0.000	1	108.6190	0.000	1	108.9360	1.488	3	108.9360	1.488	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	3:4:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CN[5a]HH)(CCH)2(OH)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]H)(CCCO)(H)	C(CN[5a]HH)(CCH)2(OH)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]H)(CCCO)(H)	105.6210	0.000	1	105.6210	0.000	1	105.6210	0.000	1	105.6210	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCCH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	108.5005	0.078	2	108.5005	0.006	2	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CCHH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	106.2690	0.000	1	106.2690	0.000	1	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCHN)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CCHN)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	107.8220	0.000	1	107.8220	0.000	1	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCHO)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CCHO)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	108.1540	0.000	1	108.1540	0.000	1	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[5a]HH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	107.9110	0.000	1	107.9110	0.000	1	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	107.4080	0.000	1	107.4080	0.000	1	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]CO)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	108.0400	0.000	1	108.0400	0.000	1	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OC)(O)	110.8570	0.000	1	110.8570	0.000	1	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CF3)(CCH)(COO)(OH)	C(CC[6a]C)(CCCO)(H)	C(CCCO)(OC)(O)	C(CF3)(CCH)(COO)(OH)	C(CC[6a]C)(CCCO)(H)	C(CCCO)(OC)(O)	109.5205	1.370	2	109.5205	1.876	2	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CH3)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OH)(O)	C(CH3)(CCH)(COO)(OH)	C(CC[6a]H)(CCCO)(H)	C(CCCO)(OH)(O)	110.1797	1.669	3	110.1797	2.786	3	108.7887	2.284	14	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:2:1:	C[6]-4:C-3:C-3:O-2:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	C(C[6a]C[6a]2)(CC[6]CO)(O)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	C(C[6a]C[6a]2)(CC[6]CO)(O)	C(CC[6]CO)(OC)(O)	109.7720	0.000	1	109.7720	0.000	1	109.7720	0.000	1	108.8543	2.186	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	3:4:1:	4:4:3:	C[5]-4:C-3:C-3:O-2:	C[5]-3:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C(C[5]C[5]2)(CC[5]CO)(H)	C(CC[5]CO)(CHHO)(CHH)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C(C[5]C[5]2)(CC[5]CO)(H)	C(CC[5]CO)(CHHO)(CHH)	106.5200	0.000	1	106.5200	0.000	1	106.5200	0.000	1	106.5200	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:1:1:	4:1:1:	C[4]-4:C-3:C-3:C-2:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	C(CC[4]CC)(H)2	C(CC[4]CC)(H)2	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	C(CC[4]CC)(H)2	C(CC[4]CC)(H)2	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCCH)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	C(CCCH)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	108.5310	0.000	1	108.5310	0.000	1	108.1150	7.986	7	108.0049	6.942	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	108.0180	0.000	1	108.0180	0.000	1	108.1150	7.986	7	108.0049	6.942	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]2H)(COO)2(OC)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	C(CC[6a]2H)(COO)2(OC)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	106.6280	0.878	2	106.6280	0.771	2	108.1150	7.986	7	108.0049	6.942	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(COO)2(OC)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	C(CC[6a]CH)(COO)2(OC)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	111.9750	0.000	1	111.9750	0.000	1	108.1150	7.986	7	108.0049	6.942	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]N[5a]H)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	103.8440	0.000	1	103.8440	0.000	1	108.1150	7.986	7	108.0049	6.942	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:2:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCl2C)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	C(CCl2C)(COO)2(OH)	C(CCCO)(OC)(O)	C(CCCO)(OC)(O)	111.1810	0.000	1	111.1810	0.000	1	108.1150	7.986	7	108.0049	6.942	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:2:1:	4:2:1:	C-4:C-3:C-3:S-2:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(SC)	C(CCCS)(OC)(O)	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	C(CCCS)(OC)(O)	C(CCCS)(OC)(O)	107.2340	0.000	1	107.2340	0.000	1	107.2340	0.000	1	108.0049	6.942	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:3:1:	4:1:1:	C-4:C-3:C-3:C-2:	C-4:C-3:H-1:	C-4:H-1:H-1:	C(CH3)(CCH)(CHH)(CN)	C(CC3)(CCH)(H)	C(CC3)(H)2	C(CH3)(CCH)(CHH)(CN)	C(CC3)(CCH)(H)	C(CC3)(H)2	108.0360	0.000	1	108.0360	0.000	1	108.0360	0.000	1	108.0360	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:3:1:	4:2:1:	C-4:C-3:C-3:C-2:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)(CN)	C(CC3)(CCH)(H)	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)(CN)	C(CC3)(CCH)(H)	C(CC3)(OC)(O)	111.1753	2.733	4	111.1753	7.470	4	111.1753	7.470	4	109.3629	7.056	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:3:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCH)(CCH)(COO)(OH)	C(CCCO)(CHH)(H)	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	C(CCCO)(CHH)(H)	C(CCCO)(OC)(O)	107.1970	0.000	1	107.1970	0.000	1	107.1845	0.000	2	109.3629	7.056	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:3:1:	4:2:1:	C-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(CHH)(H)	C(CCCO)(OC)(O)	C(CCCO)(CCH)(COO)(OSi)	C(CCCO)(CHH)(H)	C(CCCO)(OC)(O)	107.1720	0.000	1	107.1720	0.000	1	107.1845	0.000	2	109.3629	7.056	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:3:1:	4:2:1:	C[6]-4:C-3:C-3:O-2:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CCH)(COO)(OH)	C(CC[6]CO)(CC[6a]H)(H)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CCH)(COO)(OH)	C(CC[6]CO)(CC[6a]H)(H)	C(CC[6]CO)(OC)(O)	107.9165	0.405	2	107.9165	0.164	2	107.9165	0.164	2	109.3629	7.056	8	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:3:1:	4:3:1:	C-4:C-3:C-3:N-2:	C-4:C-3:H-1:	C-4:N-3:O-1:	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCCN)(CCH)(H)	C(CCCN)(NCH)(O)	C(CC[6a]HH)(CCH)(CNO)(NC)	C(CCCN)(CCH)(H)	C(CCCN)(NCH)(O)	110.2620	1.174	2	110.2620	1.378	2	110.2620	1.378	2	110.2620	1.378	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:4:1:	2:4:1:	C-4:C-3:C-3:O-2:	C-4:C-4:O-1:	S-2:C-4:O-1:	C(CH3)(CCO)(COS)(OH)	C(CC[6a]HH)(CCCO)(O)	C(SC[6a])(CCCO)(O)	C(CH3)(CCO)(COS)(OH)	C(CC[6a]HH)(CCCO)(O)	C(SC[6a])(CCCO)(O)	107.7200	0.000	1	107.7200	0.000	1	107.7200	0.000	1	107.7200	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:4:1:	4:3:1:	C-4:C-3:C-3:O-2:	C-4:C-4:O-1:	C-4:N-3:O-1:	C(CCCH)(CCO)(CNO)(OH)	C(CCCO)(CH3)(O)	C(CCCO)(NCO)(O)	C(CCCH)(CCO)(CNO)(OH)	C(CCCO)(CH3)(O)	C(CCCO)(NCO)(O)	110.8640	0.000	1	110.8640	0.000	1	110.8640	0.000	1	110.8640	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:4:1:	4:4:1:	C-4:C-3:C-3:O-2:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCHH)(CCO)2(OH)	C(CCCH)(CCCO)(O)	C(CCCH)(CCCO)(O)	C(CCHH)(CCO)2(OH)	C(CCCH)(CCCO)(O)	C(CCCH)(CCCO)(O)	109.7770	0.000	2	109.7770	0.000	2	109.0983	2.180	4	109.0983	2.180	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:4:1:	4:4:1:	C-4:C-3:C-3:O-2:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CCO)2(OO)	C(CCCO)(CH3)(O)	C(CCCO)(CH3)(O)	C(CC[6a]HH)(CCO)2(OO)	C(CCCO)(CH3)(O)	C(CCCO)(CH3)(O)	106.8870	0.000	1	106.8870	0.000	1	109.0983	2.180	4	109.0983	2.180	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:2:	4:4:1:	4:4:1:	C-4:C-3:C-3:O-2:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HN)(CCO)2(OH)	C(CCCO)(CH3)(O)	C(CCCO)(CH3)(O)	C(CC[6a]HN)(CCO)2(OH)	C(CCCO)(CH3)(O)	C(CCCO)(CH3)(O)	109.9520	0.000	1	109.9520	0.000	1	109.0983	2.180	4	109.0983	2.180	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	3:4:1:	3:4:1:	C-4:C-3:C-3:C-3:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)3	C(CC[6a]2)(CC3)(H)	C(CC[6a]2)(CC3)(H)	C(CC[6a]HH)(CCH)3	C(CC[6a]2)(CC3)(H)	C(CC[6a]2)(CC3)(H)	112.9820	3.146	3	112.9820	9.900	3	112.9820	9.900	3	112.9820	9.900	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	3:4:1:	4:2:1:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)	C(CC3)(OC)(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)	C(CC3)(OC)(O)	106.5800	0.000	1	106.5800	0.000	1	106.5800	0.000	1	106.5800	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	3:4:1:	4:4:1:	C-4:C-3:C-3:C-3:	C[6a]-3:C-4:H-1:	C-4:C-4:O-1:	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)	C(CC3)2(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(C[6a]C[6a]2)(CC3)(H)	C(CC3)2(O)	109.2970	0.000	1	109.2970	0.000	1	109.2970	0.000	1	109.2970	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	3:4:4:	4:2:1:	C-4:C-3:C-3:C-3:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CH3)(CCC)(COO)2	C(CC[6a]H)(CCHH)(CC3)	C(CC3)(OC)(O)	C(CH3)(CCC)(COO)2	C(CC[6a]H)(CCHH)(CC3)	C(CC3)(OC)(O)	109.8695	1.678	4	109.8695	2.817	4	109.8695	2.817	4	109.8695	2.817	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:1:1:	4:1:1:	C-4:C-3:C-3:N-3:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(CC[6]HH)(CHH)2(NCH)	C(CCCN)(H)2	C(CCCN)(H)2	C(CC[6]HH)(CHH)2(NCH)	C(CCCN)(H)2	C(CCCN)(H)2	115.0720	0.000	1	115.0720	0.000	1	115.0720	0.000	1	111.8920	20.225	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:1:1:	4:1:1:	C-4:C-3:C-3:P-3:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(CH3)(CHH)2(PCC)	C(CCCP)(H)2	C(CCCP)(H)2	C(CH3)(CHH)2(PCC)	C(CCCP)(H)2	C(CCCP)(H)2	108.7120	0.000	1	108.7120	0.000	1	108.7120	0.000	1	111.8920	20.225	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(CCC)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	107.3450	0.000	1	107.3450	0.000	1	107.8866	7.400	8	107.6022	5.442	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.2300	0.000	1	108.2300	0.000	1	107.8866	7.400	8	107.6022	5.442	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6]HH)(COO)3	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6]HH)(COO)3	C(CC3)(OC)(O)	C(CC3)(OC)(O)	109.4900	3.103	3	109.4900	9.631	3	107.8866	7.400	8	107.6022	5.442	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	109.7190	0.000	1	109.7190	0.000	1	107.8866	7.400	8	107.6022	5.442	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CH3)(CCC)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CH3)(CCC)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	104.6645	0.540	2	104.6645	0.291	2	107.8866	7.400	8	107.6022	5.442	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:2:1:	C-4:C-3:C-3:N-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(COO)2(NCH)	C(CCCN)(OC)(O)	C(CCCN)(OC)(O)	C(CCHH)(COO)2(NCH)	C(CCCN)(OC)(O)	C(CCCN)(OC)(O)	106.5790	0.000	1	106.5790	0.000	1	106.8437	0.124	3	107.6022	5.442	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:2:1:	C-4:C-3:C-3:N-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]C[6a]H)(COO)2(NHH)	C(CCCN)(OC)(O)	C(CCCN)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(NHH)	C(CCCN)(OC)(O)	C(CCCN)(OC)(O)	106.9760	0.379	2	106.9760	0.144	2	106.8437	0.124	3	107.6022	5.442	11	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:2:1:	4:4:1:	C-4:C-3:C-3:C-3:	C-4:O-2:O-1:	C-4:C-4:O-1:	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(CC3)(OC)(O)	C(CC3)2(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	C(CC3)(OC)(O)	C(CC3)2(O)	106.2600	0.000	1	106.2600	0.000	1	106.2600	0.000	1	106.2600	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:3:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHH)(CCH)(COO)2	C(CC3)(CHI)(H)	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)2	C(CC3)(CHI)(H)	C(CC3)(OC)(O)	108.3080	0.399	2	108.3080	0.159	2	108.3080	0.159	2	108.2190	2.822	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:3:1:	4:2:1:	C-4:C-3:C-3:N-3:	C-4:C-3:H-1:	C-4:N-2:O-1:	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCCN)(CCH)(H)	C(CCCN)(NC)(O)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCCN)(CCH)(H)	C(CCCN)(NC)(O)	109.3890	1.427	2	109.3890	2.036	2	109.3890	2.036	2	108.2190	2.822	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:3:1:	4:2:1:	C-4:C-3:C-3:N-3:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CCCN)(NCH)(O)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CCCN)(NCH)(O)	C(CCCN)(OC)(O)	105.7010	0.000	1	105.7010	0.000	1	105.7010	0.000	1	108.2190	2.822	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:4:1:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	110.5110	0.000	1	110.5110	0.000	1	110.5110	0.000	1	112.2795	6.255	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:4:1:	4:2:1:	C-4:C-3:C-3:N-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CCHO)(CCO)(COO)(NCC)	C(CCCN)(CH3)(O)	C(CCCN)(OC)(O)	C(CCHO)(CCO)(COO)(NCC)	C(CCCN)(CH3)(O)	C(CCCN)(OC)(O)	114.0480	0.000	1	114.0480	0.000	1	114.0480	0.000	1	112.2795	6.255	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:4:3:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(CCHH)(CCC)(COO)2	C(CCHH)(CC3)(CHI)	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)2	C(CCHH)(CC3)(CHI)	C(CC3)(OC)(O)	110.1640	1.401	2	110.1640	1.964	2	110.2918	5.498	5	110.2918	5.498	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:4:3:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCHH)(CC3)(CHH)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCHH)(CC3)(CHH)	C(CC3)(OC)(O)	112.1870	0.000	1	112.1870	0.000	1	110.2918	5.498	5	110.2918	5.498	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:4:3:	4:2:1:	C-4:C-3:C-3:C-3:	C-4:C-4:C-3:	C-4:O-2:O-1:	C(CC[6a]CH)(CCC)(COO)2	C(CCHH)(CC3)(CCH)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(COO)2	C(CCHH)(CC3)(CCH)	C(CC3)(OC)(O)	109.4720	3.881	2	109.4720	15.059	2	110.2918	5.498	5	110.2918	5.498	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:3:3:3:	4:4:3:	4:4:1:	C-4:C-3:C-3:C-3:	C-4:C-4:C-3:	C-4:C-4:O-1:	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCHH)(CC3)(CHH)	C(CC3)(CH3)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	C(CCHH)(CC3)(CHH)	C(CC3)(CH3)(O)	104.4500	0.000	1	104.4500	0.000	1	104.4500	0.000	1	104.4500	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:3:4:	4:2:1:	C-4:C-4:C-3:C-3:	O-2:C-3:C-4:	C-4:O-2:O-1:	C(CH3)2(CCO)(COO)	C(OC[6a])(CZnH)(CC3)	C(CC3)(OC)(O)	C(CH3)2(CCO)(COO)	C(OC[6a])(CZnH)(CC3)	C(CC3)(OC)(O)	108.2880	0.000	1	108.2880	0.000	1	108.2880	0.000	1	108.2880	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:4:1:	2:4:1:	C-4:C-4:C-3:C-3:	N-2:C-4:H-1:	N-2:C-4:H-1:	C(CC3)(CH3)(CHN)2	C(NC[6a])(CC3)(H)	C(NC[6a])(CC3)(H)	C(CC3)(CH3)(CHN)2	C(NC[6a])(CC3)(H)	C(NC[6a])(CC3)(H)	108.1960	0.000	1	108.1960	0.000	1	108.1960	0.000	1	107.6037	3.680	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:4:1:	2:4:1:	C-4:C-4:C-3:C-3:	O-2:C-4:O-1:	O-2:C-4:O-1:	C(CCHH)2(COO)2	C(OC[6,6])(CC3)(O)	C(OC[6,6])(CC3)(O)	C(CCHH)2(COO)2	C(OC[6,6])(CC3)(O)	C(OC[6,6])(CC3)(O)	105.4590	0.000	1	105.4590	0.000	1	107.3075	6.834	2	107.6037	3.680	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:4:1:	2:4:1:	C-4:C-4:C-3:C-3:	O-2:C-4:O-1:	O-2:C-4:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(OC[6])(CC3)(O)	C(OC[6])(CC3)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(OC[6])(CC3)(O)	C(OC[6])(CC3)(O)	109.1560	0.000	1	109.1560	0.000	1	107.3075	6.834	2	107.6037	3.680	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	S-2:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(COO)(COS)	C(SC[6a])(CC3)(O)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	C(SC[6a])(CC3)(O)	C(CC3)(OC)(O)	104.4960	0.000	1	104.4960	0.000	1	104.4960	0.000	1	104.4960	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:4:1:	4:3:1:	C-4:C-4:C-3:C-3:	O-2:C-4:O-1:	C-4:C-3:H-1:	C(CCHH)(CHHS)(CCH)(COO)	C(OC[6])(CC3)(O)	C(CC3)(CHH)(H)	C(CCHH)(CHHS)(CCH)(COO)	C(OC[6])(CC3)(O)	C(CC3)(CHH)(H)	106.5650	0.000	1	106.5650	0.000	1	106.5650	0.000	1	106.5650	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:4:3:	4:2:1:	C-4:C-4:C-3:C-3:	O-2:C-4:C-3:	C-4:O-2:O-1:	C(CH3)2(CCO)(COO)	C(OC[6a])(CC3)(CCI)	C(CC3)(OC)(O)	C(CH3)2(CCO)(COO)	C(OC[6a])(CC3)(CCI)	C(CC3)(OC)(O)	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	2:4:4:	3:4:1:	C-4:C-4:C-3:C-3:	N-2:C-4:C-4:	N-3:C-4:O-1:	C(CCHH)2(CCN)(CNO)	C(NN[5a])(CC3)(CH3)	C(NC[5a]C)(CC3)(O)	C(CCHH)2(CCN)(CNO)	C(NN[5a])(CC3)(CH3)	C(NC[5a]C)(CC3)(O)	106.0270	0.000	1	106.0270	0.000	1	106.0270	0.000	1	106.0270	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	2:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	S-2:C-4:O-1:	C(CH3)2(CNO)(COS)	C(NC[6a]C)(CC3)(O)	C(SC[6a])(CC3)(O)	C(CH3)2(CNO)(COS)	C(NC[6a]C)(CC3)(O)	C(SC[6a])(CC3)(O)	109.2380	0.000	1	109.2380	0.000	1	109.2380	0.000	1	109.2380	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CCHH)2(CNO)2	C(NMnC)(CC3)(O)	C(NMnC)(CC3)(O)	C(CCHH)2(CNO)2	C(NMnC)(CC3)(O)	C(NMnC)(CC3)(O)	120.2950	0.000	1	120.2950	0.000	1	115.5303	21.273	15	115.5303	21.273	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(NC[5]H)(CC3)(O)	C(NC[5]H)(CC3)(O)	C(CH3)2(CNO)2	C(NC[5]H)(CC3)(O)	C(NC[5]H)(CC3)(O)	113.8200	1.687	6	113.8200	2.847	6	115.5303	21.273	15	115.5303	21.273	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(NC[6a]B)(CC3)(O)	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)2	C(NC[6a]B)(CC3)(O)	C(NC[6a]C)(CC3)(O)	111.7627	1.491	3	111.7627	2.222	3	115.5303	21.273	15	115.5303	21.273	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(NC[6a]C)(CC3)(O)	C(NC[6a]C)(CC3)(O)	C(CH3)2(CNO)2	C(NC[6a]C)(CC3)(O)	C(NC[6a]C)(CC3)(O)	109.6220	0.000	1	109.6220	0.000	1	115.5303	21.273	15	115.5303	21.273	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(NCoC)(CC3)(O)	C(NCoC)(CC3)(O)	C(CH3)2(CNO)2	C(NCoC)(CC3)(O)	C(NCoC)(CC3)(O)	122.7790	0.000	1	122.7790	0.000	1	115.5303	21.273	15	115.5303	21.273	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(NCrC)(CC3)(O)	C(NCrC)(CC3)(O)	C(CH3)2(CNO)2	C(NCrC)(CC3)(O)	C(NCrC)(CC3)(O)	116.2720	0.000	1	116.2720	0.000	1	115.5303	21.273	15	115.5303	21.273	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	C(CH3)2(CNO)2	C(NFeC)(CC3)(O)	C(NFeC)(CC3)(O)	C(CH3)2(CNO)2	C(NFeC)(CC3)(O)	C(NFeC)(CC3)(O)	122.8890	0.004	2	122.8890	0.000	2	115.5303	21.273	15	115.5303	21.273	15	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHN)(CCH)(COO)	C(CC[5a]C[6a])(CC3)(H)	C(CC3)(OC)(O)	C(CCHH)(CHHN)(CCH)(COO)	C(CC[5a]C[6a])(CC3)(H)	C(CC3)(OC)(O)	109.7090	0.147	2	109.7090	0.022	2	109.3054	6.185	5	108.9499	11.108	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CCHH)(CHHO)(CCH)(COO)	C(CC[5a]C)(CC3)(H)	C(CC3)(OC)(O)	C(CCHH)(CHHO)(CCH)(COO)	C(CC[5a]C)(CC3)(H)	C(CC3)(OC)(O)	108.9610	0.000	1	108.9610	0.000	1	109.3054	6.185	5	108.9499	11.108	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CH3)2(CCH)(COO)	C(CC[6a]Br)(CC3)(H)	C(CC3)(OH)(O)	C(CH3)2(CCH)(COO)	C(CC[6a]Br)(CC3)(H)	C(CC3)(OH)(O)	112.5500	0.000	1	112.5500	0.000	1	109.3054	6.185	5	108.9499	11.108	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C-4:O-2:O-1:	C(CH3)2(CCH)(COO)	C(CC[6a]H)(CC3)(H)	C(CC3)(OC)(O)	C(CH3)2(CCH)(COO)	C(CC[6a]H)(CC3)(H)	C(CC3)(OC)(O)	105.5980	0.000	1	105.5980	0.000	1	109.3054	6.185	5	108.9499	11.108	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-4:O-1:	C-4:O-2:O-1:	C(CC[5a]HH)2(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CC3)(O)	C(CC3)(OC)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CC3)(O)	C(CC3)(OC)(O)	109.9940	0.000	1	109.9940	0.000	1	109.9940	0.000	1	108.9499	11.108	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	N-3:C-4:H-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(CHN)(COO)	C(NNiC)(CC3)(H)	C(CC3)(ONi)(O)	C(CC[6a]HH)2(CHN)(COO)	C(NNiC)(CC3)(H)	C(CC3)(ONi)(O)	114.3180	0.000	1	114.3180	0.000	1	114.3180	0.000	1	108.9499	11.108	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	N-3:C-4:O-1:	C-4:O-2:O-1:	C(CH3)2(CNO)(COO)	C(NC[5]H)(CC3)(O)	C(CC3)(OC)(O)	C(CH3)2(CNO)(COO)	C(NC[5]H)(CC3)(O)	C(CC3)(OC)(O)	104.8550	0.218	2	104.8550	0.047	2	104.8550	0.047	2	108.9499	11.108	9	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-3:C-4:H-1:	C-4:N-3:O-1:	C(CH3)2(CCH)(CNO)	C(CC[6a]H)(CC3)(H)	C(CC3)(NHH)(O)	C(CH3)2(CCH)(CNO)	C(CC[6a]H)(CC3)(H)	C(CC3)(NHH)(O)	104.3090	0.000	1	104.3090	0.000	1	104.3090	0.000	1	104.3090	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	3:4:4:	4:2:1:	C-4:C-4:C-3:C-3:	C-3:C-4:C-4:	C-4:O-2:O-1:	C(CCHH)(CH3)(CCC)(COO)	C(CC[6a]H)(CC3)(CH3)	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCC)(COO)	C(CC[6a]H)(CC3)(CH3)	C(CC3)(OC)(O)	113.3140	0.000	1	113.3140	0.000	1	113.3140	0.000	1	113.3140	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:1:1:	4:1:1:	C[4]-4:C-4:C-3:C-3:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(C[4]C[4,6]C[4]H)(CH3)(CHH)2	C(CC[4]CC)(H)2	C(CC[4]CC)(H)2	C(C[4]C[4,6]C[4]H)(CH3)(CHH)2	C(CC[4]CC)(H)2	C(CC[4]CC)(H)2	108.7020	0.000	1	108.7020	0.000	1	108.7020	0.000	1	109.0915	0.303	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:1:1:	4:1:1:	P-4:C-4:C-3:C-3:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(PClBC)(CH3)(CHH)2	C(CCCP)(H)2	C(CCCP)(H)2	C(PClBC)(CH3)(CHH)2	C(CCCP)(H)2	C(CCCP)(H)2	109.4810	0.000	1	109.4810	0.000	1	109.4810	0.000	1	109.0915	0.303	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CH3)2(CHH)(COO)	C(CC3)(OC)(O)	C(CC3)(H)2	C(CH3)2(CHH)(COO)	C(CC3)(OC)(O)	C(CC3)(H)2	109.1240	0.000	1	109.1240	0.000	1	108.0735	2.207	2	111.5830	17.179	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CH3)2(CHH)(COO)	C(CC3)(OCo)(O)	C(CC3)(H)2	C(CH3)2(CHH)(COO)	C(CC3)(OCo)(O)	C(CC3)(H)2	107.0230	0.000	1	107.0230	0.000	1	108.0735	2.207	2	111.5830	17.179	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CCHH)2(COO)2	C(CC3)(OH)(O)	C(CC3)(O)2	C(CCHH)2(COO)2	C(CC3)(OH)(O)	C(CC3)(O)2	115.2700	0.000	1	115.2700	0.000	1	115.0925	0.063	2	111.5830	17.179	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[6a]HH)2(COO)2	C(CC3)(OFe)(O)	C(CC3)(O)2	C(CC[6a]HH)2(COO)2	C(CC3)(OFe)(O)	C(CC3)(O)2	114.9150	0.000	1	114.9150	0.000	1	115.0925	0.063	2	111.5830	17.179	4	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CCHH)(CH3)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.6940	0.257	2	108.6940	0.066	2	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CCHH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	107.0893	1.532	14	107.0893	2.346	14	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CCHH)2(COO)2	C(CC3)(OH)(O)	C(CC3)(OH)(O)	C(CCHH)2(COO)2	C(CC3)(OH)(O)	C(CC3)(OH)(O)	107.1530	0.000	1	107.1530	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5]HH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[5]HH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	107.1755	0.904	2	107.1755	0.818	2	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.2755	0.110	2	108.2755	0.012	2	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[5a]HH)(CC[6a]CH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[5a]HH)(CC[6a]CH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.4220	0.000	1	108.4220	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6]HH)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.8760	0.000	1	108.8760	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]2H)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.2270	0.000	1	108.2270	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	106.6250	0.956	3	106.6250	0.914	3	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)(CN[5a]HH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]HH)(CN[5a]HH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	104.8590	0.117	2	104.8590	0.014	2	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	106.4716	1.275	5	106.4716	1.626	5	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	106.2770	0.677	2	106.2770	0.459	2	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HN)(CC[5]HH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]HN)(CC[5]HH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	105.4270	0.000	1	105.4270	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CC[6a]HO)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CC[6a]HO)(CCHH)(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	107.3970	0.000	1	107.3970	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CH3)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	108.8485	0.880	2	108.8485	0.775	2	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(OH)(O)	C(CC3)(OH)(O)	C(CH3)2(COO)2	C(CC3)(OH)(O)	C(CC3)(OH)(O)	111.1010	0.000	1	111.1010	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(ONi)(O)	C(CC3)(ONi)(O)	C(CH3)2(COO)2	C(CC3)(ONi)(O)	C(CC3)(ONi)(O)	109.9730	0.000	1	109.9730	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CH3)2(COO)2	C(CC3)(OPt)(O)	C(CC3)(OPt)(O)	C(CH3)2(COO)2	C(CC3)(OPt)(O)	C(CC3)(OPt)(O)	114.6660	0.000	1	114.6660	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CSeHH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	C(CSeHH)2(COO)2	C(CC3)(OC)(O)	C(CC3)(OC)(O)	106.7810	0.223	2	106.7810	0.050	2	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)2	C(CC3)(OC)(O)	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	C(CC3)(OC)(O)	C(CC3)(OH)(O)	106.7263	0.973	3	106.7263	0.947	3	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(CSiHH)(CH3)(COO)2	C(CC3)(OH)(O)	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	C(CC3)(OH)(O)	C(CC3)(OH)(O)	106.1480	0.000	1	106.1480	0.000	1	107.3648	3.325	49	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C(CC[5]CC)(OC)(O)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C(CC[5]CC)(OC)(O)	C(CC[5]CC)(OC)(O)	107.4385	2.569	2	107.4385	6.599	2	107.9493	4.083	3	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(CH3)(COO)2	C(CC[5]CC)(OC)(O)	C(CC[5]CC)(OC)(O)	C(C[5]C[5]N[5]H)(CH3)(COO)2	C(CC[5]CC)(OC)(O)	C(CC[5]CC)(OC)(O)	108.9710	0.000	1	108.9710	0.000	1	107.9493	4.083	3	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C-4:S-2:O-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C(CC[5]CC)(SC[6a])(O)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C(CC[5]CC)(SC[6a])(O)	C(CC[5]CC)(OC)(O)	102.1470	0.498	2	102.1470	0.248	2	102.1470	0.248	2	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:O-2:O-1:	C(C[6]C[6]2H)(CCHH)(COO)2	C(CC[6]CC)(OC[6,6])(O)	C(CC[6]CC)(OC[6,6])(O)	C(C[6]C[6]2H)(CCHH)(COO)2	C(CC[6]CC)(OC[6,6])(O)	C(CC[6]CC)(OC[6,6])(O)	105.1180	4.541	2	105.1180	20.621	2	105.1180	20.621	2	107.1295	4.566	56	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:C-4:O-1:	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(CC3)(OC)(O)	C(CC3)2(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	C(CC3)(OC)(O)	C(CC3)2(O)	104.9680	0.000	1	104.9680	0.000	1	105.5056	0.115	5	105.5056	0.115	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-1:	C-4:C-4:O-1:	C(CC[6a]HH)2(CCO)(COO)	C(CC3)(OC)(O)	C(CC3)2(O)	C(CC[6a]HH)2(CCO)(COO)	C(CC3)(OC)(O)	C(CC3)2(O)	105.6400	0.183	4	105.6400	0.033	4	105.5056	0.115	5	105.5056	0.115	5	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:2:2:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:O-2:O-2:	C-4:H-1:H-1:	C(CH3)2(CHH)(COO)	C(CC3)(ONi)2	C(CC3)(H)2	C(CH3)2(CHH)(COO)	C(CC3)(ONi)2	C(CC3)(H)2	108.0400	1.640	2	108.0400	2.691	2	108.0400	2.691	2	108.0400	2.691	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CCHH)2(CCH)(COO)	C(CC3)(CHP)(H)	C(CC3)(OC)(O)	C(CCHH)2(CCH)(COO)	C(CC3)(CHP)(H)	C(CC3)(OC)(O)	113.6640	0.000	1	113.6640	0.000	1	111.5705	8.765	2	111.0587	5.169	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-3:H-1:	C-4:O-2:O-1:	C(CH3)2(CCH)(COO)	C(CC3)(CHH)(H)	C(CC3)(OPd)(O)	C(CH3)2(CCH)(COO)	C(CC3)(CHH)(H)	C(CC3)(OPd)(O)	109.4770	0.000	1	109.4770	0.000	1	111.5705	8.765	2	111.0587	5.169	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CNO)(COO)	C(CC3)(NCH)(O)	C(CC3)(OH)(O)	C(CCHH)(CH3)(CNO)(COO)	C(CC3)(NCH)(O)	C(CC3)(OH)(O)	110.0350	0.000	1	110.0350	0.000	1	110.0350	0.000	1	111.0587	5.169	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	C(CH3)2(CNO)2	C(CC3)(NCH)(O)	C(CC3)(NCH)(O)	C(CH3)2(CNO)2	C(CC3)(NCH)(O)	C(CC3)(NCH)(O)	99.8608	0.000	1	99.8608	0.000	1	99.8608	0.000	1	105.6864	67.875	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:1:	4:3:1:	C-4:N-4:C-3:C-3:	C-4:N-3:H-1:	C-4:N-3:H-1:	C(CHHN)(NCHH)(CHN)2	C(CCCN)(NCuC)(H)	C(CCCN)(NCuC)(H)	C(CHHN)(NCHH)(CHN)2	C(CCCN)(NCuC)(H)	C(CCCN)(NCuC)(H)	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	105.6864	67.875	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:2:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-3:O-2:	C-4:C-4:O-1:	C(CC[6a]HH)2(CCO)2	C(CC3)(CHH)(OSi)	C(CC3)(CH3)(O)	C(CC[6a]HH)2(CCO)2	C(CC3)(CHH)(OSi)	C(CC3)(CH3)(O)	105.6470	0.000	1	105.6470	0.000	1	106.5035	1.467	2	106.5035	1.467	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:2:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-3:O-2:	C-4:C-4:O-1:	C(CH3)2(CCO)2	C(CC3)(CHH)(OSi)	C(CCHH)(CC3)(O)	C(CH3)2(CCO)2	C(CC3)(CHH)(OSi)	C(CCHH)(CC3)(O)	107.3600	0.000	1	107.3600	0.000	1	106.5035	1.467	2	106.5035	1.467	2	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:3:3:	4:1:1:	C-4:C-4:C-3:C-3:	C-4:C-3:C-3:	C-4:H-1:H-1:	C(CH3)2(CCC)(CHH)	C(CC3)(CCH)(CHN)	C(CC3)(H)2	C(CH3)2(CCC)(CHH)	C(CC3)(CCH)(CHN)	C(CC3)(H)2	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CCHH)(CH3)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	108.6760	0.000	1	108.6760	0.000	1	107.5417	1.245	3	107.5417	1.245	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	107.5040	0.000	1	107.5040	0.000	1	107.5417	1.245	3	107.5417	1.245	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:2:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:O-2:O-1:	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	C(CC3)(CH3)(O)	C(CC3)(OC)(O)	106.4450	0.000	1	106.4450	0.000	1	107.5417	1.245	3	107.5417	1.245	3	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CCHH)(CH3)(CCH)(CCO)	C(CC[5,6]CH)(CC3)(O)	C(CC3)(CHH)(H)	C(CCHH)(CH3)(CCH)(CCO)	C(CC[5,6]CH)(CC3)(O)	C(CC3)(CHH)(H)	109.7120	0.000	1	109.7120	0.000	1	107.9781	13.641	13	108.2021	13.294	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(CCO)	C(CCHH)(CC3)(O)	C(CC3)(CCH)(H)	C(CH3)2(CCH)(CCO)	C(CCHH)(CC3)(O)	C(CC3)(CCH)(H)	105.5752	2.282	8	105.5752	5.209	8	107.9781	13.641	13	108.2021	13.294	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(CCO)	C(CCHO)(CC3)(O)	C(CC3)(CCH)(H)	C(CH3)2(CCH)(CCO)	C(CCHO)(CC3)(O)	C(CC3)(CCH)(H)	112.3503	0.722	4	112.3503	0.522	4	107.9781	13.641	13	108.2021	13.294	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:3:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:N-3:O-1:	C(CH3)2(CCO)(CNO)	C(CCCH)(CC3)(O)	C(CC3)(NCC)(O)	C(CH3)2(CCO)(CNO)	C(CCCH)(CC3)(O)	C(CC3)(NCC)(O)	111.1150	0.000	1	111.1150	0.000	1	111.1150	0.000	1	108.2021	13.294	14	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)2	C(CC3)(CH3)(O)	C(CC3)(CH3)(O)	C(CCHH)2(CCO)2	C(CC3)(CH3)(O)	C(CC3)(CH3)(O)	108.2410	1.298	2	108.2410	1.685	2	107.5972	3.520	6	107.5972	3.520	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CCHH)2(CCO)2	C(CCHH)(CC3)(O)	C(CCHH)(CC3)(O)	C(CCHH)2(CCO)2	C(CCHH)(CC3)(O)	C(CCHH)(CC3)(O)	108.0040	0.000	1	108.0040	0.000	1	107.5972	3.520	6	107.5972	3.520	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CC[6a]HH)2(CCO)2	C(CC3)(CH3)(O)	C(CC3)(CH3)(O)	C(CC[6a]HH)2(CCO)2	C(CC3)(CH3)(O)	C(CC3)(CH3)(O)	109.2760	0.000	1	109.2760	0.000	1	107.5972	3.520	6	107.5972	3.520	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CH3)2(CCO)2	C(CCHH)(CC3)(O)	C(CC3)(CH3)(O)	C(CH3)2(CCO)2	C(CCHH)(CC3)(O)	C(CC3)(CH3)(O)	104.1200	0.000	1	104.1200	0.000	1	107.5972	3.520	6	107.5972	3.520	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	4:4:3:3:	4:4:1:	4:4:1:	C-4:C-4:C-3:C-3:	C-4:C-4:O-1:	C-4:C-4:O-1:	C(CH3)2(CCO)2	C(CCHH)(CC3)(O)	C(CCHH)(CC3)(O)	C(CH3)2(CCO)2	C(CCHH)(CC3)(O)	C(CCHH)(CC3)(O)	107.7010	0.000	1	107.7010	0.000	1	107.5972	3.520	6	107.5972	3.520	6	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	5:3:3:1:	4:1:1:	4:1:1:	P-5:C-3:C-3:H-1:	C-4:H-1:H-1:	C-4:H-1:H-1:	C(PPdCNS)(CHH)2(H)	C(CCHP)(H)2	C(CCHP)(H)2	C(PPdCNS)(CHH)2(H)	C(CCHP)(H)2	C(CCHP)(H)2	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525
490	930	930	0:SP3_SP2_SP2	C	C	C	6:3:3:1:	4:3:1:	4:3:1:	C[5x3,5x5,20x6]-6:C-3:C-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	106.0940	0.000	1	106.0940	0.000	1	106.0940	0.000	1	106.0940	0.000	1	110.9573	22.513	1525	110.9573	22.513	1525