PC-Compounds ::= { { id { id cid 58960125 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, cl, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 5, 10, 7, 5, 6, 7, 8, 9, 14, 11, 10, 15, 10, 16, 12, 17, 13, 18, 19, 20, 21 }, order { single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 17, right 12, rtop 18, rbottom 13, parity opposite, type planar } }, 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 }, conformers { { x { { -4174, 10, -4 }, { -44741, 10, -4 }, { 16897, 10, -4 }, { -1038, 10, -4 }, { -9736, 10, -4 }, { -5855, 10, -4 }, { 13155, 10, -4 }, { -23251, 10, -4 }, { -19369, 10, -4 }, { -28068, 10, -4 }, { 23147, 10, -4 }, { 36305, 10, -4 }, { 46728, 10, -4 }, { 746, 10, -4 }, { -30051, 10, -4 }, { -22986, 10, -4 }, { 19384, 10, -4 }, { 39979, 10, -4 }, { 53033, 10, -4 }, { 53088, 10, -4 }, { 42372, 10, -4 } }, y { { 26514, 10, -4 }, { -8769, 10, -4 }, { 11905, 10, -4 }, { 657, 10, -4 }, { 10547, 10, -4 }, { -12146, 10, -4 }, { 324, 10, -3 }, { 7633, 10, -4 }, { -15058, 10, -4 }, { -5169, 10, -4 }, { -504, 10, -3 }, { -3173, 10, -4 }, { -11141, 10, -4 }, { -19967, 10, -4 }, { 15332, 10, -4 }, { -25072, 10, -4 }, { -12526, 10, -4 }, { 4381, 10, -4 }, { -16375, 10, -4 }, { -4492, 10, -4 }, { -18589, 10, -4 } }, z { { -557, 10, -3 }, { -3466, 10, -4 }, { 12667, 10, -4 }, { 2541, 10, -4 }, { -2056, 10, -4 }, { 5277, 10, -4 }, { 4644, 10, -4 }, { -3915, 10, -4 }, { 3421, 10, -4 }, { -1177, 10, -4 }, { -2879, 10, -4 }, { -1172, 10, -4 }, { -8315, 10, -4 }, { 8944, 10, -4 }, { -7501, 10, -4 }, { 5612, 10, -4 }, { -9771, 10, -4 }, { 572, 10, -3 }, { -1062, 10, -4 }, { -14238, 10, -4 }, { -1505, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0383A8FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 31796, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 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 { "10465860 71 18113339734123584332", "11680986 33 18047192127097058305", "12032990 46 18409168852684171979", "12186901 62 18113615642975666759", "13024252 1 17168435886837786435", "13760787 19 15864063291693732187", "14178000 29 18341611585445166887", "14911166 2 18259979401450896623", "14993402 34 17312822679902740495", "15219456 202 18272362118303210832", "15848700 24 18339913909390043215", "16945 1 18041827515544559747", "187816 3 17967535674718129915", "19026448 5 16558467612557592451", "193761 8 17687172102895350331", "200 152 17418372484654557502", "20201158 50 18272655627757341630", "20374829 77 18411696586555481327", "20645476 183 16805321123809118979", "20711985 344 18335694984163309153", "20871999 31 18187362108369943589", "21029758 27 18040725783392460877", "21061003 4 17346599643096219560", "21119208 17 17458067066647286070", "21501502 16 18118962481943133058", "22713019 99 18341893004450522599", "228727 97 17530684286259952200", "22926399 37 14851612080709476878", "23402539 116 18336824204068984430", "23403322 49 18128824049605264790", "23557571 272 18411422791660771596", "23559900 14 18339637838162763746", "2748010 2 18264197191946609881", "3286 77 17561079232715874969", "7364860 26 18122627424823914341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2654, 10, -1 }, { 716, 10, -2 }, { 193, 10, -2 }, { 87, 10, -2 }, { 353, 10, -2 }, { 127, 10, -2 }, { 7, 10, -2 }, { -385, 10, -2 }, { -205, 10, -2 }, { -55, 10, -2 }, { -17, 10, -2 }, { 33, 10, -2 }, { 7, 10, -2 }, { 56, 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 { 531887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1585, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 2, 5, 4, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.18", "11 -0.14", "12 -0.29", "13 0.14", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.18", "3 -0.57", "4 0.09", "5 0.18", "6 -0.15", "7 0.47", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "3", "1 13 hydrophobe", "1 3 acceptor", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }