PC-Compounds ::= { { id { id cid 2123690 }, 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, 47, 48, 49, 50, 51 }, element { cl, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 28, 7, 8, 10, 22, 22, 28, 14, 15, 16, 21, 19, 23, 11, 12, 13, 18, 39, 14, 29, 30, 15, 31, 32, 16, 17, 33, 34, 35, 36, 20, 19, 37, 19, 20, 38, 24, 40, 41, 25, 26, 42, 43, 44, 45, 46, 27, 47, 48, 49, 50, 28, 51 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51 }, conformers { { x { { 5913, 10, -3 }, { 2705, 10, -3 }, { 4577, 10, -3 }, { -57058, 10, -4 }, { -28339, 10, -4 }, { 13611, 10, -4 }, { 18496, 10, -4 }, { 38726, 10, -4 }, { -32359, 10, -4 }, { 17622, 10, -4 }, { -32887, 10, -4 }, { -44029, 10, -4 }, { -20008, 10, -4 }, { -46285, 10, -4 }, { -56831, 10, -4 }, { -18038, 10, -4 }, { -9071, 10, -4 }, { 5003, 10, -4 }, { 3303, 10, -4 }, { -5666, 10, -4 }, { -26432, 10, -4 }, { 33849, 10, -4 }, { 11715, 10, -4 }, { -3981, 10, -3 }, { 31258, 10, -4 }, { 24121, 10, -4 }, { 39401, 10, -4 }, { 4776, 10, -3 }, { -24858, 10, -4 }, { -31784, 10, -4 }, { -43856, 10, -4 }, { -44057, 10, -4 }, { -47186, 10, -4 }, { -47224, 10, -4 }, { -57837, 10, -4 }, { -65537, 10, -4 }, { -10192, 10, -4 }, { -439, 10, -3 }, { 22985, 10, -4 }, { -19583, 10, -4 }, { -22166, 10, -4 }, { 3145, 10, -4 }, { 9957, 10, -4 }, { -46853, 10, -4 }, { -4425, 10, -3 }, { -38735, 10, -4 }, { 23979, 10, -4 }, { 23025, 10, -4 }, { 26096, 10, -4 }, { 32908, 10, -4 }, { 39089, 10, -4 } }, y { { 22864, 10, -4 }, { -20459, 10, -4 }, { 1587, 10, -4 }, { 19297, 10, -4 }, { -19606, 10, -4 }, { 15684, 10, -4 }, { -28923, 10, -4 }, { -25934, 10, -4 }, { 7715, 10, -4 }, { -11641, 10, -4 }, { 19405, 10, -4 }, { 5964, 10, -4 }, { 2857, 10, -4 }, { 19768, 10, -4 }, { 7039, 10, -4 }, { -10802, 10, -4 }, { 116, 10, -2 }, { -6666, 10, -4 }, { 689, 10, -3 }, { -15512, 10, -4 }, { -30313, 10, -4 }, { -8205, 10, -4 }, { 26394, 10, -4 }, { -34116, 10, -4 }, { -54, 10, -2 }, { 35068, 10, -4 }, { 5353, 10, -4 }, { 10091, 10, -4 }, { 19113, 10, -4 }, { 28521, 10, -4 }, { 13928, 10, -4 }, { -357, 10, -3 }, { 2906, 10, -3 }, { 11426, 10, -4 }, { -1384, 10, -4 }, { 6928, 10, -4 }, { 22179, 10, -4 }, { -26045, 10, -4 }, { -4684, 10, -4 }, { -27402, 10, -4 }, { -38877, 10, -4 }, { 32583, 10, -4 }, { 22313, 10, -4 }, { -3704, 10, -3 }, { -25581, 10, -4 }, { -42409, 10, -4 }, { -10597, 10, -4 }, { 43391, 10, -4 }, { 39089, 10, -4 }, { 29187, 10, -4 }, { 9371, 10, -4 } }, z { { 15316, 10, -4 }, { -4713, 10, -4 }, { -521, 10, -4 }, { 8332, 10, -4 }, { -4276, 10, -4 }, { -10384, 10, -4 }, { 3369, 10, -4 }, { -11357, 10, -4 }, { 157, 10, -3 }, { -16242, 10, -4 }, { 10414, 10, -4 }, { -7185, 10, -4 }, { -2843, 10, -4 }, { 17681, 10, -4 }, { 1023, 10, -4 }, { -5753, 10, -4 }, { -4515, 10, -4 }, { -11727, 10, -4 }, { -8907, 10, -4 }, { -10149, 10, -4 }, { 4945, 10, -4 }, { 6533, 10, -4 }, { -19607, 10, -4 }, { 10921, 10, -4 }, { 19493, 10, -4 }, { -19708, 10, -4 }, { 24081, 10, -4 }, { 14208, 10, -4 }, { 17875, 10, -4 }, { 4413, 10, -4 }, { -14734, 10, -4 }, { -12541, 10, -4 }, { 23395, 10, -4 }, { 2474, 10, -3 }, { 7975, 10, -4 }, { -561, 10, -3 }, { -2284, 10, -4 }, { -12531, 10, -4 }, { -21609, 10, -4 }, { 13008, 10, -4 }, { -39, 10, -3 }, { -16751, 10, -4 }, { -29628, 10, -4 }, { 3063, 10, -4 }, { 16152, 10, -4 }, { 17967, 10, -4 }, { 25583, 10, -4 }, { -26717, 10, -4 }, { -9715, 10, -4 }, { -22557, 10, -4 }, { 34131, 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 "002067AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873357, 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 { 50766, 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 { "10165383 225 18202559580360484504", "11578080 2 17917440834235552667", "11796584 16 16009901341370153161", "12553582 1 18040997297944399494", "12633257 1 17894903062184995176", "12644460 14 18042143031952511124", "13140716 1 18336553810414021413", "133893 2 17169272748293620004", "13583140 156 17632009857405391555", "13911987 19 11742679168956434643", "14178342 30 18408885148239938286", "14251751 18 11602819086268450736", "14341114 328 18041266751866668432", "14787075 74 17774429491810108497", "14840074 17 18187640341148051164", "15163728 17 16056889013205643721", "15840311 113 17916307130943072489", "17349148 13 18412819192723321357", "17980427 23 18341600572917171469", "1813 80 17894913975491594932", "20642791 178 18189056563273707756", "21033648 29 18195798575180486537", "21421861 104 17971771109826108443", "21859007 373 17678162816566871757", "22122407 14 16845572010891787938", "22149856 69 17987541290072632283", "23558518 356 17462587304872193287", "23559900 14 18340219509029673238", "25147074 1 18190461747839510621", "283562 15 17617680077559697333", "3004659 81 12757442600626041962", "3411729 13 18060133224632460728", "5104073 3 18410568488137223034", "7064713 232 18269541888558943000", "9841814 1 17676496016535623524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54649, 10, -2 }, { 1219, 10, -2 }, { 387, 10, -2 }, { 199, 10, -2 }, { 283, 10, -2 }, { 97, 10, -2 }, { 35, 10, -2 }, { -464, 10, -2 }, { 705, 10, -2 }, { 86, 10, -2 }, { -55, 10, -2 }, { -178, 10, -2 }, { -102, 10, -2 }, { -14, 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 { 1108924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 16, 9, 3, 13, 10, 21, 22, 14, 2, 11, 4, 8, 19, 23, 7, 5, 17, 20, 18, 12, 6, 24, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.12", "10 -0.76", "11 0.37", "12 0.37", "13 0.1", "14 0.28", "15 0.28", "16 0.08", "17 -0.15", "18 0.2", "19 0.08", "2 1.5", "20 -0.15", "21 0.28", "22 -0.02", "23 0.28", "25 -0.15", "27 -0.15", "28 0.16", "3 -0.08", "37 0.15", "38 0.15", "39 0.42", "4 -0.56", "47 0.15", "5 -0.36", "51 0.15", "6 -0.36", "7 -0.65", "8 -0.65", "9 -0.84" } }, { 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 { 92, 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 { "10", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "5 3 22 25 27 28 rings", "6 13 16 17 18 19 20 rings", "6 4 9 11 12 14 15 rings" } } }, count { heavy-atom 28, 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 } } }