PC-Compounds ::= { { id { id cid 10724 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, c, 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, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 7, 3, 4, 12, 13, 5, 14, 15, 7, 16, 17, 6, 8, 7, 9, 10, 18, 11, 19, 11, 20, 21 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -15834, 10, -4 }, { -20762, 10, -4 }, { -7898, 10, -4 }, { -24601, 10, -4 }, { 3196, 10, -4 }, { 544, 10, -4 }, { -13467, 10, -4 }, { 16523, 10, -4 }, { 11056, 10, -4 }, { 26989, 10, -4 }, { 24254, 10, -4 }, { -28851, 10, -4 }, { -19407, 10, -4 }, { -9485, 10, -4 }, { -5079, 10, -4 }, { -33417, 10, -4 }, { -27069, 10, -4 }, { 18834, 10, -4 }, { 9178, 10, -4 }, { 37276, 10, -4 }, { 32412, 10, -4 } }, y { { 21773, 10, -4 }, { -1383, 10, -3 }, { -19074, 10, -4 }, { -441, 10, -4 }, { -8976, 10, -4 }, { 4793, 10, -4 }, { 9726, 10, -4 }, { -13325, 10, -4 }, { 13998, 10, -4 }, { -414, 10, -3 }, { 9495, 10, -4 }, { -21068, 10, -4 }, { -12686, 10, -4 }, { -2137, 10, -3 }, { -28388, 10, -4 }, { 3451, 10, -4 }, { -152, 10, -3 }, { -23929, 10, -4 }, { 24687, 10, -4 }, { -7626, 10, -4 }, { 16635, 10, -4 } }, z { { -344, 10, -4 }, { 4327, 10, -4 }, { -1918, 10, -4 }, { -1753, 10, -4 }, { -751, 10, -4 }, { -12, 10, -3 }, { -505, 10, -4 }, { -742, 10, -4 }, { 766, 10, -4 }, { 13, 10, -3 }, { 91, 10, -3 }, { 2828, 10, -4 }, { 15162, 10, -4 }, { -12524, 10, -4 }, { 3136, 10, -4 }, { 346, 10, -3 }, { -12372, 10, -4 }, { -1395, 10, -4 }, { 1305, 10, -4 }, { 181, 10, -4 }, { 1583, 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 "000029E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 215037, 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 { 15245, 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 { "11206711 2 18410294696323689628", "12524768 44 18341054124122462823", "12897270 3 18410574028143328724", "13380535 76 18266454296335003981", "16945 1 18410855486029957814", "17844478 74 18189067519666240259", "18185500 45 17907579485970252063", "193761 8 18122626046339521543", "19973954 147 18410295804567656828", "20201158 50 18411415124468804303", "20871998 184 18272092754912832767", "21040471 1 18338797801950652004", "21501502 16 18410857633418549864", "2334 1 17762617695521158230", "23552423 10 18188491396968961646", "23559900 14 17982739572286253910", "241688 4 18051407662946152307", "2748010 2 18267022756414929078", "5084963 1 18130786741636046466", "528886 8 18339919449592075307", "66348 1 18338233760790629439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 358, 10, -2 }, { 207, 10, -2 }, { 63, 10, -2 }, { 61, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { -7, 10, -2 }, { 11, 10, -2 }, { -53, 10, -2 }, { -2, 10, -2 }, { -3, 10, -2 }, { -4, 10, -2 }, { 14, 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 { 473748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1215, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "10 -0.15", "11 -0.15", "18 0.15", "19 0.15", "20 0.15", "21 0.15", "3 0.14", "4 0.06", "5 -0.14", "6 0.09", "7 0.42", "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 { 6, 10, -1 } }, { 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 1 acceptor", "6 2 3 4 5 6 7 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 2 } } }