PC-Compounds ::= { { id { id cid 75787 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 12, 12, 12 }, aid2 { 6, 12, 8, 19, 11, 20, 11, 7, 8, 11, 7, 9, 13, 10, 10, 14, 15, 16, 17, 18 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 { { -27104, 10, -4 }, { 18463, 10, -4 }, { 20953, 10, -4 }, { 31606, 10, -4 }, { 8276, 10, -4 }, { -15823, 10, -4 }, { -3281, 10, -4 }, { 729, 10, -3 }, { -16809, 10, -4 }, { -5252, 10, -4 }, { 21273, 10, -4 }, { -39594, 10, -4 }, { -2779, 10, -4 }, { -26222, 10, -4 }, { -6159, 10, -4 }, { -40939, 10, -4 }, { -47479, 10, -4 }, { -40863, 10, -4 }, { 15804, 10, -4 }, { 29745, 10, -4 } }, y { { 10899, 10, -4 }, { -20061, 10, -4 }, { 20606, 10, -4 }, { 3297, 10, -4 }, { 1607, 10, -4 }, { 3302, 10, -4 }, { 9397, 10, -4 }, { -12277, 10, -4 }, { -10582, 10, -4 }, { -18371, 10, -4 }, { 8168, 10, -4 }, { 4015, 10, -4 }, { 20228, 10, -4 }, { -15963, 10, -4 }, { -29179, 10, -4 }, { -1343, 10, -4 }, { 11594, 10, -4 }, { -2524, 10, -4 }, { -29398, 10, -4 }, { 24949, 10, -4 } }, z { { 954, 10, -4 }, { -1311, 10, -4 }, { -4979, 10, -4 }, { 5198, 10, -4 }, { 174, 10, -4 }, { 411, 10, -4 }, { 744, 10, -4 }, { -727, 10, -4 }, { -491, 10, -4 }, { -1059, 10, -4 }, { 527, 10, -4 }, { 559, 10, -4 }, { 1572, 10, -4 }, { -796, 10, -4 }, { -1763, 10, -4 }, { -8899, 10, -4 }, { 1085, 10, -4 }, { 9253, 10, -4 }, { -1908, 10, -4 }, { -4701, 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 "0001280B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 423243, 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 { 30504, 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 { "13380535 21 18339375135733944203", "13380535 76 18411134753451753955", "14325111 11 18411700959338311393", "14897335 6 18341888602140283359", "15775835 57 18261678189475320700", "161256 15 18192995919993104486", "16945 1 18409452483296407414", "18186145 218 18271251500032399541", "193761 8 18338801220528855007", "20645477 70 18269269068072988415", "21040471 1 18340486758968814002", "21501502 16 18411414046664270999", "23235685 24 18411693296626109913", "23402655 69 18270668785151211309", "23463225 33 18335134306484600312", "23552423 10 18409166627527265182", "241688 4 17115797617856203195", "2748010 2 18411145731398757639", "5084963 1 18057882442314652515", "528862 383 18335696096633529347", "528886 8 18411694404685318488", "53812653 166 18201432614262418841", "7364860 26 18201157642114412678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 472, 10, -2 }, { 193, 10, -2 }, { 62, 10, -2 }, { 24, 10, -1 }, { 5, 10, -1 }, { 0, 10, 0 }, { -172, 10, -2 }, { 29, 10, -2 }, { -76, 10, -2 }, { -19, 10, -2 }, { -6, 10, -2 }, { -3, 10, -2 }, { -12, 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 { 470871, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1259, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 -0.15", "11 0.63", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "19 0.45", "2 -0.53", "20 0.5", "3 -0.65", "4 -0.57", "5 0.09", "6 0.08", "7 -0.15", "8 0.08", "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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 11 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 4 } } }