PC-Compounds ::= { { id { id cid 68762532 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, element { cl, cl, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 17, 18, 18, 18, 19, 19, 21, 22, 23, 23, 23 }, aid2 { 14, 20, 16, 21, 21, 13, 21, 17, 22, 22, 10, 13, 18, 11, 12, 14, 15, 16, 14, 17, 24, 19, 20, 25, 26, 27, 20, 28, 29, 23, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -12282, 10, -4 }, { 50366, 10, -4 }, { 2844, 10, -4 }, { -56995, 10, -4 }, { -40751, 10, -4 }, { -40989, 10, -4 }, { 36501, 10, -4 }, { 34371, 10, -4 }, { -27513, 10, -4 }, { -14838, 10, -4 }, { -8256, 10, -4 }, { 5897, 10, -4 }, { -2914, 10, -3 }, { -16662, 10, -4 }, { 14532, 10, -4 }, { 11014, 10, -4 }, { 28286, 10, -4 }, { -37783, 10, -4 }, { 24768, 10, -4 }, { 33405, 10, -4 }, { -43682, 10, -4 }, { 38901, 10, -4 }, { 48005, 10, -4 }, { 10686, 10, -4 }, { -39885, 10, -4 }, { -34085, 10, -4 }, { -46816, 10, -4 }, { 28598, 10, -4 }, { -38382, 10, -4 }, { 43353, 10, -4 }, { 49709, 10, -4 }, { 57611, 10, -4 } }, y { { 17705, 10, -4 }, { -1219, 10, -3 }, { -27905, 10, -4 }, { 14168, 10, -4 }, { 26797, 10, -4 }, { 4955, 10, -4 }, { 852, 10, -3 }, { 22147, 10, -4 }, { -13479, 10, -4 }, { -17928, 10, -4 }, { -7793, 10, -4 }, { -8826, 10, -4 }, { -971, 10, -4 }, { 3042, 10, -4 }, { 37, 10, -3 }, { -1899, 10, -3 }, { -593, 10, -4 }, { -2192, 10, -3 }, { -19955, 10, -4 }, { -10757, 10, -4 }, { 143, 10, -2 }, { 19971, 10, -4 }, { 29333, 10, -4 }, { 8285, 10, -4 }, { -29927, 10, -4 }, { -26061, 10, -4 }, { -16079, 10, -4 }, { -2793, 10, -3 }, { 12012, 10, -4 }, { 32345, 10, -4 }, { 38272, 10, -4 }, { 24457, 10, -4 } }, z { { -7612, 10, -4 }, { -64, 10, -2 }, { -13245, 10, -4 }, { -9921, 10, -4 }, { -2883, 10, -4 }, { 3371, 10, -4 }, { 10401, 10, -4 }, { -8513, 10, -4 }, { 8952, 10, -4 }, { 8526, 10, -4 }, { 2836, 10, -4 }, { 626, 10, -4 }, { 376, 10, -3 }, { -345, 10, -4 }, { 6577, 10, -4 }, { -7443, 10, -4 }, { 4457, 10, -4 }, { 14602, 10, -4 }, { -9561, 10, -4 }, { -3612, 10, -4 }, { -7243, 10, -4 }, { 2646, 10, -4 }, { 10026, 10, -4 }, { 12976, 10, -4 }, { 7469, 10, -4 }, { 2402, 10, -3 }, { 16488, 10, -4 }, { -15876, 10, -4 }, { -16545, 10, -4 }, { 19443, 10, -4 }, { 3958, 10, -4 }, { 11854, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04193BA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523092, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17771639115760776600", "10319926 262 18187075174953906802", "10498660 4 18341335577798540264", "10608611 8 18410295791550925226", "10646746 165 18260269637643874322", "10871710 139 17186726555082436804", "11405975 8 18334576819682302050", "11595378 159 15719390594807796588", "12236239 1 15410608138624931887", "12403259 118 18116142466915536152", "12403259 415 18411145752799565698", "12507560 40 18336550516247964690", "12633257 1 17968646138749777456", "13583140 156 18335987484347877562", "14251764 38 18341612564402791657", "14341114 328 17240758562226578600", "15196674 1 18408605893797866256", "15219456 202 18412269449356666930", "15375358 24 18409165485392674219", "15961568 22 17968382371908041012", "200 152 17202759289898831571", "20645477 56 18187370879162491107", "20645477 70 17775005639623264454", "20681677 76 18410577300919204699", "20715895 44 18188479169450979237", "21033648 144 18334002887291991021", "21065198 57 18335423452188966962", "21452121 103 18411132554961177112", "21709351 56 18343865502593566894", "22182313 1 18339658822355061903", "23227448 37 18335136522930578245", "23402539 116 18187085018460240751", "23557571 272 18187379730705349543", "23559900 14 18338237051142338338", "350125 39 18341343240557896160", "474 4 18341327812291635344", "495365 180 18130775738114496034", "5104073 3 18335424577332781490", "6327066 14 18268981171872899596", "633830 44 18334850632527247790", "7808743 9 17836647792667809744", "9709674 26 18340492140858579471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42768, 10, -2 }, { 107, 10, -1 }, { 317, 10, -2 }, { 114, 10, -2 }, { 27, 10, -1 }, { 88, 10, -2 }, { -5, 10, -2 }, { 587, 10, -2 }, { -3, 10, -2 }, { -102, 10, -2 }, { 28, 10, -2 }, { 16, 10, -2 }, { -21, 10, -2 }, { 272, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 901471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 46, 45, 47, 61, 70, 37, 65, 18, 40, 31, 75, 74, 10, 15, 68, 60, 29, 50, 22, 9, 67, 23, 64, 19, 4, 14, 34, 27, 39, 26, 32, 77, 55, 73, 69, 66, 24, 52, 8, 59, 56, 71, 42, 33, 12, 28, 49, 62, 48, 43, 21, 76, 63, 35, 72, 5, 57, 58, 53, 51, 7, 41, 44, 38, 11, 25, 36, 6, 54, 20, 13, 3, 16, 2, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.12", "10 -0.71", "11 0.23", "12 0.05", "13 -0.09", "14 0.12", "15 -0.15", "16 0.19", "17 0.08", "18 0.26", "19 -0.15", "2 -0.18", "20 0.18", "21 0.96", "22 0.66", "23 0.06", "24 0.15", "28 0.15", "3 -0.19", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.23", "8 -0.57", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 10 acceptor", "1 6 acceptor", "1 8 acceptor", "5 9 10 11 13 14 rings", "6 12 15 16 17 19 20 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }