PC-Compounds ::= { { id { id cid 1055 }, 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 }, element { p, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 2, 5, 6, 7, 11, 12, 25, 14, 26, 27, 28, 13, 15, 10, 12, 14, 11, 15, 17, 18, 13, 16, 19, 20, 21, 22, 23, 24 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -35376, 10, -4 }, { -19329, 10, -4 }, { 32546, 10, -4 }, { 6747, 10, -4 }, { -3943, 10, -3 }, { -37061, 10, -4 }, { -42862, 10, -4 }, { 21563, 10, -4 }, { 10979, 10, -4 }, { 2862, 10, -4 }, { -11554, 10, -4 }, { 24381, 10, -4 }, { 29142, 10, -4 }, { 5345, 10, -4 }, { 8587, 10, -4 }, { 43459, 10, -4 }, { -13555, 10, -4 }, { -14629, 10, -4 }, { -5172, 10, -4 }, { 10649, 10, -4 }, { 2778, 10, -4 }, { 45844, 10, -4 }, { 45547, 10, -4 }, { 50093, 10, -4 }, { 41561, 10, -4 }, { 308, 10, -3 }, { -4892, 10, -3 }, { -46061, 10, -4 } }, y { { 2492, 10, -4 }, { 4141, 10, -4 }, { -13978, 10, -4 }, { -27714, 10, -4 }, { 11791, 10, -4 }, { -12521, 10, -4 }, { 5278, 10, -4 }, { 19039, 10, -4 }, { -6568, 10, -4 }, { 3744, 10, -4 }, { 1664, 10, -4 }, { -4091, 10, -4 }, { 8767, 10, -4 }, { -2027, 10, -3 }, { 16252, 10, -4 }, { 11973, 10, -4 }, { -8335, 10, -4 }, { 8674, 10, -4 }, { -20145, 10, -4 }, { -25588, 10, -4 }, { 24716, 10, -4 }, { 102, 10, -2 }, { 22524, 10, -4 }, { 6014, 10, -4 }, { -10722, 10, -4 }, { -36562, 10, -4 }, { 12903, 10, -4 }, { -16361, 10, -4 } }, z { { -3313, 10, -4 }, { -4313, 10, -4 }, { -7621, 10, -4 }, { 966, 10, -3 }, { 9281, 10, -4 }, { 2454, 10, -4 }, { -16019, 10, -4 }, { 3323, 10, -4 }, { -367, 10, -4 }, { 423, 10, -3 }, { 7345, 10, -4 }, { -3123, 10, -4 }, { -113, 10, -3 }, { -2364, 10, -4 }, { 5895, 10, -4 }, { -3938, 10, -4 }, { 11309, 10, -4 }, { 15195, 10, -4 }, { -539, 10, -3 }, { -10345, 10, -4 }, { 943, 10, -3 }, { -14475, 10, -4 }, { -1848, 10, -4 }, { 2412, 10, -4 }, { -9084, 10, -4 }, { 7985, 10, -4 }, { 11499, 10, -4 }, { 3136, 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 "0000041F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 36904, 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 { 45708, 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 { "11471102 20 18412542089490561165", "12119455 92 17967522498032571076", "12138202 97 18190186865722040306", "12730499 353 18259983743915832403", "13380535 76 18341054120492010238", "14251717 144 18413384319697465286", "14576447 43 17774430685278228061", "14911166 2 18342466980122887628", "16945 1 18263361399890128474", "18186145 218 18335707121824952165", "19422 9 17846499214534902429", "200 152 17775570844407999168", "20645477 70 18343016649678584383", "221490 88 18411709802143672130", "231179 274 17895184502475095301", "23402539 116 17458334269252441356", "23402655 69 18272087188782955573", "23557571 272 16733277742239440287", "23559900 14 18200038477687130316", "23598291 2 18059011662373737125", "25 1 18411703192293894480", "257057 1 17324912669444381738", "2748010 2 17767695219403099208", "2871803 45 18265884938702444487", "3060560 45 18409439293509870550", "58051976 378 18411980282146250716", "633830 44 18342185440051475245", "81228 2 17471562704052145715", "81539 233 18186515492937931398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29293, 10, -2 }, { 759, 10, -2 }, { 211, 10, -2 }, { 95, 10, -2 }, { 499, 10, -2 }, { 115, 10, -2 }, { -12, 10, -2 }, { -231, 10, -2 }, { -201, 10, -2 }, { -105, 10, -2 }, { 43, 10, -2 }, { 63, 10, -2 }, { -1, 10, -2 }, { 16, 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 { 589638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1744, 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 { 2, 12, 6, 9, 10, 13, 4, 11, 5, 7, 8, 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 { "21", "1 1.51", "10 -0.14", "11 0.42", "12 0.08", "13 0.17", "14 0.42", "15 0.16", "16 0.14", "2 -0.55", "21 0.15", "25 0.45", "26 0.4", "27 0.5", "28 0.5", "3 -0.53", "4 -0.68", "5 -0.77", "6 -0.77", "7 -0.7", "8 -0.62", "9 -0.14" } }, { 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 { "9", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 1 5 6 7 anion", "6 8 9 10 12 13 15 rings" } } }, count { heavy-atom 16, 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 3 } } }