PC-Compounds ::= { { id { id cid 7678 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10 }, aid2 { 6, 3, 6, 11, 12, 4, 5, 7, 13, 8, 14, 10, 9, 15, 9, 16, 17, 18, 19, 20 }, order { double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 19146, 10, -4 }, { 12324, 10, -4 }, { -1875, 10, -4 }, { -856, 10, -3 }, { -8469, 10, -4 }, { 22459, 10, -4 }, { -21838, 10, -4 }, { -21748, 10, -4 }, { -28431, 10, -4 }, { 36992, 10, -4 }, { 14222, 10, -4 }, { 14259, 10, -4 }, { -3528, 10, -4 }, { -3367, 10, -4 }, { -27041, 10, -4 }, { -26882, 10, -4 }, { -38769, 10, -4 }, { 43262, 10, -4 }, { 39445, 10, -4 }, { 38924, 10, -4 } }, y { { 104, 10, -3 }, { -259, 10, -4 }, { -16, 10, -3 }, { 1196, 10, -3 }, { -12187, 10, -4 }, { 164, 10, -4 }, { 12055, 10, -4 }, { -12091, 10, -4 }, { 3, 10, -3 }, { -552, 10, -4 }, { 8328, 10, -4 }, { -9271, 10, -4 }, { 21399, 10, -4 }, { -21696, 10, -4 }, { 21492, 10, -4 }, { -21453, 10, -4 }, { 103, 10, -4 }, { -7, 10, -3 }, { 7889, 10, -4 }, { -9982, 10, -4 } }, z { { -13673, 10, -4 }, { 9498, 10, -4 }, { 4933, 10, -4 }, { 3202, 10, -4 }, { 2391, 10, -4 }, { -1856, 10, -4 }, { -1069, 10, -4 }, { -1881, 10, -4 }, { -3611, 10, -4 }, { 2066, 10, -4 }, { 16051, 10, -4 }, { 15442, 10, -4 }, { 5129, 10, -4 }, { 3679, 10, -4 }, { -2423, 10, -4 }, { -3868, 10, -4 }, { -694, 10, -3 }, { -688, 10, -3 }, { 8558, 10, -4 }, { 7237, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001DFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 192313, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "11062470 55 16128657448512001883", "12716758 59 18341613681025203634", "12897270 3 18413671322407868590", "12932764 1 18411140238261757992", "13024252 1 17748547047979047915", "14325111 11 18409445852093716816", "15775835 57 18040715822841198396", "16945 1 18411411813428528531", "20201158 50 17632578244935160854", "20653085 51 16298103207022577639", "21040471 1 18267293236639404369", "21061003 4 16558755641300956290", "23402539 116 18271230656076064316", "23552423 10 18189048870759894353", "23559900 14 18272364236381340826", "2748010 2 17978212079195834011", "29004967 10 16343985814354199098", "3248919 1 17418380185783945112", "369184 2 18413670209905830971", "5084963 1 17385719214091860227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19993, 10, -2 }, { 492, 10, -2 }, { 121, 10, -2 }, { 9, 10, -1 }, { 31, 10, -1 }, { 1, 10, -2 }, { 11, 10, -2 }, { 3, 10, -2 }, { 63, 10, -2 }, { -89, 10, -2 }, { -5, 10, -2 }, { 35, 10, -2 }, { -1, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 407684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 116, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 8, 10, 11, 12, 2, 13, 3, 4, 6, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "10 0.06", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 0.2", "3 -0.14", "4 -0.15", "5 -0.15", "6 0.45", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "2", "1 1 acceptor", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 10, 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 3 } } }