PC-Compounds ::= { { id { id cid 58975917 }, 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, 28, 29, 30, 31 }, element { s, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 4, 7, 31, 6, 7, 13, 9, 12, 10, 9, 10, 11, 18, 19, 16, 20, 21, 14, 22, 15, 23, 15, 17, 24, 25, 26, 27, 28, 29, 30 }, order { single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 28, 29, 30, 31 }, conformers { { x { { -13944, 10, -4 }, { -11057, 10, -4 }, { -5234, 10, -4 }, { -28301, 10, -4 }, { 5049, 10, -4 }, { 8595, 10, -4 }, { -8506, 10, -4 }, { -14938, 10, -4 }, { -1521, 10, -4 }, { -18424, 10, -4 }, { -25546, 10, -4 }, { 22149, 10, -4 }, { 15165, 10, -4 }, { 32068, 10, -4 }, { 28582, 10, -4 }, { -30553, 10, -4 }, { 46415, 10, -4 }, { 1107, 10, -4 }, { -28964, 10, -4 }, { -33991, 10, -4 }, { -21748, 10, -4 }, { 24983, 10, -4 }, { 13319, 10, -4 }, { 3622, 10, -3 }, { -22426, 10, -4 }, { -38304, 10, -4 }, { -34833, 10, -4 }, { 4924, 10, -3 }, { 4829, 10, -3 }, { 52941, 10, -4 }, { -1594, 10, -4 } }, y { { 2334, 10, -3 }, { 28074, 10, -4 }, { 31125, 10, -4 }, { 23087, 10, -4 }, { 3022, 10, -4 }, { -10666, 10, -4 }, { 6639, 10, -4 }, { -16557, 10, -4 }, { -20333, 10, -4 }, { -3097, 10, -4 }, { -26962, 10, -4 }, { -14285, 10, -4 }, { 12687, 10, -4 }, { -4548, 10, -4 }, { 8912, 10, -4 }, { -31869, 10, -4 }, { -8566, 10, -4 }, { -30889, 10, -4 }, { -51, 10, -3 }, { -23014, 10, -4 }, { -35485, 10, -4 }, { -24788, 10, -4 }, { 23309, 10, -4 }, { 16575, 10, -4 }, { -36298, 10, -4 }, { -39477, 10, -4 }, { -23657, 10, -4 }, { -10738, 10, -4 }, { -17465, 10, -4 }, { -639, 10, -4 }, { 28448, 10, -4 } }, z { { -542, 10, -4 }, { 14805, 10, -4 }, { -9169, 10, -4 }, { -2638, 10, -4 }, { -566, 10, -4 }, { -1179, 10, -4 }, { -1192, 10, -4 }, { -3009, 10, -4 }, { -24, 10, -2 }, { -2407, 10, -4 }, { -4305, 10, -4 }, { -552, 10, -4 }, { 656, 10, -4 }, { 662, 10, -4 }, { 1266, 10, -4 }, { 9256, 10, -4 }, { 1316, 10, -4 }, { -2859, 10, -4 }, { -2845, 10, -4 }, { -10092, 10, -4 }, { -10078, 10, -4 }, { -996, 10, -4 }, { 1575, 10, -4 }, { 2313, 10, -4 }, { 15112, 10, -4 }, { 7893, 10, -4 }, { 15104, 10, -4 }, { 11665, 10, -4 }, { -479, 10, -3 }, { -2498, 10, -4 }, { 17523, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0383E6AD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.02.08" }, value fval { 410396, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 35604, 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 { "10319926 262 18197469915503207026", "10411042 1 18265895946123531134", "108231 29 17973162013104101178", "10967382 1 18051128095077222236", "11578080 2 17058624456637244331", "12032990 46 18192432085277102086", "12553582 1 18051693540417750838", "12730499 353 17398951579447063205", "13140716 1 18412265072695029347", "13380535 76 18125715699624951678", "14178342 30 18263906788387343778", "14790565 3 17183635827865694277", "15042514 8 18336548226645449434", "15309172 13 17979079275441669952", "16945 1 18410853218382281606", "19591789 44 17690284811191276462", "20510252 161 18341609365010287298", "20645477 70 17326597602590293007", "21029758 27 18120380014434884374", "21041028 32 18265060313144032155", "21160774 45 18335976454987464453", "21296965 67 18194117640796859407", "21501502 16 18408605877145439852", "21524375 3 17909539567362875847", "2334 1 18195525011311443054", "23402539 116 18270103648494713119", "23419403 2 17038320939174592492", "23526113 38 17463402064363388147", "23557571 272 18343025484410455494", "23558518 356 18261114101608526648", "23559900 14 17984985891832348118", "23598291 2 17121993881623105847", "2748010 2 18268698583892231534", "3071541 236 18265037042668110307", "3071541 250 18048323541346354639", "3091708 16 9132157114965984099", "352729 6 18341048514895011926", "5104073 3 18340479003239281098", "54173680 148 18410009918749411830", "7364860 26 17475515456964851847", "81228 2 18411143523785366043", "9709674 26 18271804571545456478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value fvec { { 33609, 10, -2 }, { 549, 10, -2 }, { 39, 10, -1 }, { 82, 10, -2 }, { 396, 10, -2 }, { 201, 10, -2 }, { 15, 10, -2 }, { -392, 10, -2 }, { 55, 10, -2 }, { -361, 10, -2 }, { 28, 10, -2 }, { -31, 10, -2 }, { 2, 10, -1 }, { 24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 711614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value fval { 1902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 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 { "20", "1 1.49", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "17 0.14", "18 0.15", "19 0.15", "2 -0.68", "22 0.15", "23 0.15", "24 0.15", "3 -0.65", "31 0.5", "4 -0.65", "7 -0.01", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, 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 { "7", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 12 13 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 } } }