PC-Compound ::= { id { id cid 48227 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 8, 9, 9, 4, 5, 15, 16, 7, 9, 10, 17, 18, 7, 8, 11, 19, 12, 20, 21, 22, 13, 23, 14, 24, 14, 25, 26 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, 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, 22, 23, 24, 25, 26 }, conformers { { x { { -4554, 10, -4 }, { 17401, 10, -4 }, { 26812, 10, -4 }, { 12352, 10, -4 }, { 34091, 10, -4 }, { -11082, 10, -4 }, { 286, 10, -3 }, { -14477, 10, -4 }, { 8879, 10, -4 }, { 48691, 10, -4 }, { -21189, 10, -4 }, { -27652, 10, -4 }, { -34456, 10, -4 }, { -37676, 10, -4 }, { 27619, 10, -4 }, { 31761, 10, -4 }, { 33568, 10, -4 }, { 293, 10, -2 }, { 5366, 10, -4 }, { 53902, 10, -4 }, { 496, 10, -2 }, { 53766, 10, -4 }, { -18895, 10, -4 }, { -30134, 10, -4 }, { -42295, 10, -4 }, { -48002, 10, -4 } }, y { { -16329, 10, -4 }, { -22209, 10, -4 }, { 4013, 10, -4 }, { 863, 10, -4 }, { 7094, 10, -4 }, { 6945, 10, -4 }, { 10318, 10, -4 }, { -6345, 10, -4 }, { -13386, 10, -4 }, { 10521, 10, -4 }, { 16587, 10, -4 }, { -10274, 10, -4 }, { 12803, 10, -4 }, { -601, 10, -4 }, { 12675, 10, -4 }, { -4213, 10, -4 }, { -1522, 10, -4 }, { 15514, 10, -4 }, { 20736, 10, -4 }, { 2185, 10, -4 }, { 1933, 10, -3 }, { 12688, 10, -4 }, { 27073, 10, -4 }, { -20698, 10, -4 }, { 20324, 10, -4 }, { -3477, 10, -4 } }, z { { -773, 10, -4 }, { 1325, 10, -4 }, { 6155, 10, -4 }, { 3802, 10, -4 }, { -6888, 10, -4 }, { 1521, 10, -4 }, { 3829, 10, -4 }, { -73, 10, -3 }, { 1401, 10, -4 }, { -4356, 10, -4 }, { 1494, 10, -4 }, { -3001, 10, -4 }, { -769, 10, -4 }, { -3011, 10, -4 }, { 12861, 10, -4 }, { 1146, 10, -3 }, { -13652, 10, -4 }, { -1203, 10, -3 }, { 5563, 10, -4 }, { 459, 10, -4 }, { 2079, 10, -4 }, { -13809, 10, -4 }, { 3221, 10, -4 }, { -4741, 10, -4 }, { -783, 10, -4 }, { -4762, 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 "0000BC6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 34043, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20324, 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 { "10608611 8 18338228250643319065", "11206711 2 18341039800691289469", "12119455 92 14346064365373252008", "12346645 44 18409166606194535144", "12932764 1 17560505262198086387", "13380535 21 18341055125050120971", "13380535 76 18407759235574580138", "14325111 11 18339638945557496369", "14897335 6 18409728443825312258", "14911166 2 18343581879869262397", "14993402 34 18261108612255369492", "15536298 74 18270962341364529502", "15775835 57 18411703166471499073", "16945 1 18341319089555896643", "200 152 15482682273241059420", "20523700 14 18409445886390249133", "20645476 183 18041842938598325546", "20645477 70 18268702806462476455", "21501502 16 18268424646852137587", "21524375 3 18260547848861957032", "231179 274 17458617904644986364", "2334 1 18340482266654614043", "23366157 5 18042127549091378314", "23402539 116 18342452673544568284", "23402655 69 18270667676949500061", "23463225 33 18336819776084432522", "23552423 10 18264203604517658979", "23559900 14 18127125269786003870", "2748010 2 18340764819752550943", "3312278 4 18412826902089169707", "474 4 17676212398496533860", "4990 188 17846503629814114796", "53812653 166 18272923934058147080", "57096353 35 18341602733469915199", "58051976 378 18412261722752706052", "7364860 26 18198623237948162422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 721, 10, -2 }, { 182, 10, -2 }, { 72, 10, -2 }, { 443, 10, -2 }, { 59, 10, -2 }, { 1, 10, -2 }, { -268, 10, -2 }, { 147, 10, -2 }, { -13, 10, -2 }, { -3, 10, -2 }, { 23, 10, -2 }, { -7, 10, -2 }, { -35, 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 { 588027, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1538, 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, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.23", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "19 0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.14", "4 -0.12", "6 0.03", "7 -0.18", "8 0.08", "9 0.71" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 10 hydrophobe", "1 2 acceptor", "6 1 4 6 7 8 9 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } }