PC-Compounds ::= { { id { id cid 146167 }, 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, 27 }, element { o, o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 12, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 14, 8, 15, 11, 20, 12, 13, 27, 9, 10, 12, 10, 11, 9, 11, 16, 17, 13, 18, 19, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, 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, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 13663, 10, -4 }, { 24231, 10, -4 }, { 32517, 10, -4 }, { -26098, 10, -4 }, { -45755, 10, -4 }, { -7992, 10, -4 }, { 975, 10, -3 }, { 1508, 10, -3 }, { 1475, 10, -4 }, { -3856, 10, -4 }, { 19218, 10, -4 }, { -22179, 10, -4 }, { -32581, 10, -4 }, { 3355, 10, -4 }, { 19172, 10, -4 }, { -2205, 10, -4 }, { -11405, 10, -4 }, { -31283, 10, -4 }, { -3155, 10, -3 }, { 37545, 10, -4 }, { -2691, 10, -4 }, { -2723, 10, -4 }, { 8274, 10, -4 }, { 13469, 10, -4 }, { 13501, 10, -4 }, { 2782, 10, -3 }, { -46886, 10, -4 } }, y { { -26701, 10, -4 }, { 20007, 10, -4 }, { -6413, 10, -4 }, { 17802, 10, -4 }, { -145, 10, -4 }, { 2749, 10, -4 }, { -13652, 10, -4 }, { 9914, 10, -4 }, { 12992, 10, -4 }, { -10573, 10, -4 }, { -3408, 10, -4 }, { 596, 10, -3 }, { -5318, 10, -4 }, { -36557, 10, -4 }, { 33341, 10, -4 }, { 23192, 10, -4 }, { -18316, 10, -4 }, { -11675, 10, -4 }, { -11192, 10, -4 }, { 1917, 10, -4 }, { -36079, 10, -4 }, { -36079, 10, -4 }, { -46342, 10, -4 }, { 35512, 10, -4 }, { 35507, 10, -4 }, { 40058, 10, -4 }, { 4478, 10, -4 } }, z { { -4, 10, -4 }, { 26, 10, -4 }, { 37, 10, -4 }, { -88, 10, -4 }, { 2, 10, -2 }, { -3, 10, -3 }, { 6, 10, -4 }, { 12, 10, -4 }, { -13, 10, -4 }, { -2, 10, -3 }, { 22, 10, -4 }, { -6, 10, -3 }, { -79, 10, -4 }, { -21, 10, -4 }, { 13, 10, -4 }, { -22, 10, -4 }, { -6, 10, -3 }, { 8725, 10, -4 }, { -9244, 10, -4 }, { 44, 10, -4 }, { -9144, 10, -4 }, { 908, 10, -3 }, { -12, 10, -4 }, { 911, 10, -3 }, { -9105, 10, -4 }, { 27, 10, -4 }, { 868, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00023AF700000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535506, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35531, 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 { "1 1 18410292523086087806", "10608611 8 18335134272462998301", "10967382 1 18410575093295250502", "11471102 20 18410570687001819749", "116883 192 17188403868248755687", "12553582 1 17618226100783812683", "13140716 1 18337669848849216051", "13380535 76 18196932399422815500", "13380536 305 18411142467312913124", "14178342 30 18197205962911420993", "14251717 144 18411416211380295407", "14648413 74 18336545997947748001", "15442244 35 17908425749684534969", "16945 1 18410573946523119247", "17990270 104 18265614277925455131", "193761 8 17978229688456330442", "20510252 161 16972806689368638920", "20645477 70 18335695032177913655", "21501502 16 18051405468513165406", "21524375 3 18188489206609740552", "2255824 54 18410858754383915093", "2334 1 18122626316642639490", "23526114 1 18122906430204752007", "23530152 11 18266743665108430239", "23552423 10 18340206297894542061", "23557571 272 16616448880712110422", "23558518 356 17468473072679272088", "257057 1 17761485894218760530", "2748010 2 18192161605289535966", "3060560 45 18410854360748578710", "33824 294 18409166640992454811", "7364860 26 18411700950347339727", "7832392 63 18052540967630073945", "81228 2 17255403146210945634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27935, 10, -2 }, { 501, 10, -2 }, { 363, 10, -2 }, { 58, 10, -2 }, { 491, 10, -2 }, { 175, 10, -2 }, { 0, 10, 0 }, { -216, 10, -2 }, { 2, 10, -2 }, { -226, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 580722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1606, 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 "2012.02.08" }, value ivec { 17, 16, 10, 7, 20, 15, 12, 14, 6, 4, 3, 13, 19, 18, 8, 11, 5, 1, 9, 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 { "19", "1 -0.36", "10 -0.15", "11 0.08", "12 0.42", "13 0.34", "14 0.28", "15 0.28", "16 0.15", "17 0.15", "2 -0.36", "20 0.45", "27 0.4", "3 -0.53", "4 -0.57", "5 -0.68", "6 0.09", "7 0.08", "8 0.08", "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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, 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 17 } } }