PC-Compounds ::= { { id { id cid 39065 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14 }, aid2 { 6, 10, 15, 13, 15, 25, 14, 15, 7, 8, 12, 7, 9, 16, 11, 18, 11, 17, 13, 14, 19, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -1395, 10, -4 }, { 44669, 10, -4 }, { 32057, 10, -4 }, { 23815, 10, -4 }, { -26528, 10, -4 }, { -12943, 10, -4 }, { -14692, 10, -4 }, { -36614, 10, -4 }, { -23031, 10, -4 }, { 10427, 10, -4 }, { -34866, 10, -4 }, { -28395, 10, -4 }, { 20487, 10, -4 }, { 12944, 10, -4 }, { 34064, 10, -4 }, { -7009, 10, -4 }, { -21723, 10, -4 }, { -45889, 10, -4 }, { -42719, 10, -4 }, { -18938, 10, -4 }, { -32206, 10, -4 }, { -35459, 10, -4 }, { 20092, 10, -4 }, { 4922, 10, -4 }, { 39436, 10, -4 } }, y { { 15209, 10, -4 }, { -11234, 10, -4 }, { 1706, 10, -4 }, { -5295, 10, -4 }, { -11275, 10, -4 }, { 8691, 10, -4 }, { -4597, 10, -4 }, { -4665, 10, -4 }, { 15299, 10, -4 }, { 8675, 10, -4 }, { 8621, 10, -4 }, { -25482, 10, -4 }, { 8475, 10, -4 }, { 1164, 10, -4 }, { -5292, 10, -4 }, { -982, 10, -3 }, { 25648, 10, -4 }, { -9749, 10, -4 }, { 13769, 10, -4 }, { -30986, 10, -4 }, { -25947, 10, -4 }, { -30649, 10, -4 }, { 1353, 10, -3 }, { 1299, 10, -4 }, { 1836, 10, -4 } }, z { { 511, 10, -3 }, { -484, 10, -3 }, { 9041, 10, -4 }, { -12188, 10, -4 }, { 277, 10, -3 }, { 2048, 10, -4 }, { 5915, 10, -4 }, { -4241, 10, -4 }, { -4964, 10, -4 }, { 3034, 10, -4 }, { -8108, 10, -4 }, { 6896, 10, -4 }, { 11788, 10, -4 }, { -941, 10, -3 }, { -2852, 10, -4 }, { 11567, 10, -4 }, { -8007, 10, -4 }, { -6738, 10, -4 }, { -13565, 10, -4 }, { 6392, 10, -4 }, { 17146, 10, -4 }, { 311, 10, -4 }, { 21354, 10, -4 }, { -16958, 10, -4 }, { 16016, 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 "0000989900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 462629, 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 { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 71 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18340779246447348057", "20645476 183 17022620871250328763", "20645477 70 17704347754004773684", "20871998 22 17903081367449106211", "20871999 31 18259710007620921716", "231179 274 11169913896724386478", "23402539 116 18338787932506475749", "23402655 69 14851598856304608367", "23403322 49 18342177722042976830", "23557571 272 18189327034428057393", "23559900 14 18410288087128643464", "2748010 2 18046617082774194233", "3082319 5 16805323314020393255", "474 4 14475238333026207018", "4921388 177 17604160288973678443", "57812782 119 18272645749031510060", "74978 22 18113899385705912189", "77492 1 16732975418853418169", "81228 2 17915192225403584057", "8809292 202 18411139134323449803", "9709674 26 18341040930214745673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28699, 10, -2 }, { 735, 10, -2 }, { 178, 10, -2 }, { 106, 10, -2 }, { 338, 10, -2 }, { 71, 10, -2 }, { 2, 10, -2 }, { 245, 10, -2 }, { 112, 10, -2 }, { -162, 10, -2 }, { -23, 10, -2 }, { 46, 10, -2 }, { -3, 10, -2 }, { 102, 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 { 617247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1573, 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 { 2, 6, 4, 5, 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 { "22", "1 -0.16", "10 0.09", "11 -0.15", "12 0.14", "13 -0.04", "14 0.38", "15 0.84", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "23 0.15", "24 0.06", "25 0.37", "3 -0.54", "4 -0.66", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.15", "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 { 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "6 3 4 10 13 14 15 rings", "6 5 6 7 8 9 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 2 } } }