PC-Compounds ::= { { id { id cid 18134741 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, s, o, o, o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 3, 4, 8, 16, 16, 26, 19, 24, 20, 24, 14, 10, 13, 14, 15, 38, 11, 27, 28, 12, 29, 30, 14, 31, 32, 33, 34, 35, 17, 36, 37, 22, 18, 21, 19, 39, 20, 23, 23, 40, 25, 41, 42, 43, 44, 26, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -3719, 10, -4 }, { 24872, 10, -4 }, { -4481, 10, -4 }, { -215, 10, -4 }, { 28329, 10, -4 }, { 3505, 10, -3 }, { -32935, 10, -4 }, { -18276, 10, -4 }, { -2638, 10, -3 }, { -24762, 10, -4 }, { -35276, 10, -4 }, { -42699, 10, -4 }, { -18642, 10, -4 }, { -33566, 10, -4 }, { -17163, 10, -4 }, { 9403, 10, -4 }, { -325, 10, -3 }, { 5679, 10, -4 }, { 18351, 10, -4 }, { 2219, 10, -3 }, { 672, 10, -4 }, { 9664, 10, -4 }, { 13567, 10, -4 }, { 3888, 10, -3 }, { 22738, 10, -4 }, { 31969, 10, -4 }, { -17252, 10, -4 }, { -29526, 10, -4 }, { -42663, 10, -4 }, { -30655, 10, -4 }, { -48308, 10, -4 }, { -49986, 10, -4 }, { -13957, 10, -4 }, { -29053, 10, -4 }, { -13569, 10, -4 }, { -17281, 10, -4 }, { -20769, 10, -4 }, { -27675, 10, -4 }, { 2801, 10, -4 }, { -6285, 10, -4 }, { 985, 10, -4 }, { 16628, 10, -4 }, { 47457, 10, -4 }, { 41927, 10, -4 }, { 25246, 10, -4 }, { 42544, 10, -4 } }, y { { -23624, 10, -4 }, { -26749, 10, -4 }, { -10879, 10, -4 }, { -35648, 10, -4 }, { 15349, 10, -4 }, { 13722, 10, -4 }, { 1963, 10, -3 }, { -26245, 10, -4 }, { 19644, 10, -4 }, { -14418, 10, -4 }, { -8664, 10, -4 }, { 3455, 10, -4 }, { -38089, 10, -4 }, { 14992, 10, -4 }, { 30729, 10, -4 }, { -21575, 10, -4 }, { 26211, 10, -4 }, { 22992, 10, -4 }, { 18889, 10, -4 }, { 17958, 10, -4 }, { 2526, 10, -3 }, { -16633, 10, -4 }, { 21079, 10, -4 }, { 12093, 10, -4 }, { -17099, 10, -4 }, { -2238, 10, -3 }, { -6831, 10, -4 }, { -17083, 10, -4 }, { -1646, 10, -3 }, { -6108, 10, -4 }, { 499, 10, -4 }, { 7111, 10, -4 }, { -46714, 10, -4 }, { -40787, 10, -4 }, { -36017, 10, -4 }, { 35891, 10, -4 }, { 37905, 10, -4 }, { 15342, 10, -4 }, { 23644, 10, -4 }, { 27797, 10, -4 }, { -1285, 10, -3 }, { 20323, 10, -4 }, { 18607, 10, -4 }, { 1698, 10, -4 }, { -13718, 10, -4 }, { -23864, 10, -4 } }, z { { -10514, 10, -4 }, { -3589, 10, -4 }, { -17403, 10, -4 }, { -17837, 10, -4 }, { -17351, 10, -4 }, { 5734, 10, -4 }, { 15852, 10, -4 }, { -159, 10, -3 }, { -642, 10, -3 }, { 4488, 10, -4 }, { -4976, 10, -4 }, { 691, 10, -4 }, { 7393, 10, -4 }, { 4497, 10, -4 }, { -5531, 10, -4 }, { 1622, 10, -4 }, { -2151, 10, -4 }, { -12401, 10, -4 }, { -88, 10, -2 }, { 4382, 10, -4 }, { 11318, 10, -4 }, { 14478, 10, -4 }, { 14692, 10, -4 }, { -8074, 10, -4 }, { 20123, 10, -4 }, { 11368, 10, -4 }, { 688, 10, -3 }, { 14001, 10, -4 }, { -7249, 10, -4 }, { -14574, 10, -4 }, { 9635, 10, -4 }, { -6637, 10, -4 }, { 2572, 10, -4 }, { 9437, 10, -4 }, { 16851, 10, -4 }, { -15199, 10, -4 }, { 1935, 10, -4 }, { -15525, 10, -4 }, { -22838, 10, -4 }, { 19274, 10, -4 }, { 19702, 10, -4 }, { 25063, 10, -4 }, { -10111, 10, -4 }, { -9704, 10, -4 }, { 30093, 10, -4 }, { 13035, 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 "0114B6D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395555, 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 { 45847, 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 { "104564 63 18337382855393157880", "11513181 2 18130501920991147990", "12156800 1 15945202949907138179", "12422481 6 18119500225524383024", "12633257 1 18193838128968051177", "13122387 1 18049718516896636067", "13140716 1 18266742385714441881", "14251757 17 17844554238668820644", "17492 54 17756169803354715686", "20905425 154 18410579482751814269", "21421861 104 17909011819215348073", "238 59 14164237448556061118", "3052486 1 18047464806044407584", "35225 105 18127670824678387881", "463206 1 18335706052304567713", "57091435 65 18410013200014664306", "6287921 2 17840875070661396611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50346, 10, -2 }, { 613, 10, -2 }, { 528, 10, -2 }, { 166, 10, -2 }, { 236, 10, -2 }, { 188, 10, -2 }, { 5, 10, -2 }, { -84, 10, -2 }, { 76, 10, -2 }, { -19, 10, -2 }, { -43, 10, -2 }, { -72, 10, -2 }, { 18, 10, -2 }, { -86, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1035653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2924, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 61, 10, 34, 32, 40, 22, 23, 4, 44, 46, 60, 18, 54, 56, 39, 15, 7, 2, 20, 55, 58, 19, 64, 42, 14, 21, 26, 17, 13, 63, 6, 53, 5, 45, 33, 8, 25, 50, 35, 16, 27, 41, 9, 36, 47, 49, 59, 24, 29, 30, 3, 62, 37, 51, 28, 38, 57, 11, 31, 43, 48, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.5", "10 0.36", "12 0.06", "13 0.36", "14 0.57", "15 0.44", "16 -0.02", "17 -0.14", "18 -0.15", "19 0.08", "2 -0.08", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.56", "25 -0.15", "26 -0.11", "3 -0.65", "38 0.37", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.36", "7 -0.57", "8 -0.85", "9 -0.73" } }, { 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 { 96, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 16 22 25 26 rings", "5 5 6 19 20 24 rings", "6 17 18 19 20 21 23 rings" } } }, count { heavy-atom 26, 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 } } }