PC-Compounds ::= { { id { id cid 295 }, 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 }, element { p, o, o, o, o, o, o, o, n, n, n, n, n, c, c, 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, 2, 3, 4, 5, 5, 6, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21 }, aid2 { 3, 4, 6, 7, 15, 17, 14, 18, 16, 30, 33, 22, 17, 19, 20, 19, 23, 32, 20, 21, 22, 23, 23, 34, 35, 15, 16, 24, 18, 25, 17, 26, 27, 28, 29, 21, 31, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 18, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 5, top 14, bottom 17, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 9, bottom 16, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { -37158, 10, -4 }, { -13648, 10, -4 }, { -25006, 10, -4 }, { -37388, 10, -4 }, { -962, 10, -3 }, { -50459, 10, -4 }, { -36032, 10, -4 }, { 42432, 10, -4 }, { 6191, 10, -4 }, { 27478, 10, -4 }, { 13784, 10, -4 }, { 46157, 10, -4 }, { 48659, 10, -4 }, { -24303, 10, -4 }, { -26192, 10, -4 }, { -9976, 10, -4 }, { -3235, 10, -4 }, { -37567, 10, -4 }, { 19539, 10, -4 }, { 3138, 10, -4 }, { 24077, 10, -4 }, { 38142, 10, -4 }, { 40986, 10, -4 }, { -31579, 10, -4 }, { -27466, 10, -4 }, { -4982, 10, -4 }, { 235, 10, -3 }, { -47263, 10, -4 }, { -36666, 10, -4 }, { -14385, 10, -4 }, { -6925, 10, -4 }, { 24139, 10, -4 }, { -51915, 10, -4 }, { 44573, 10, -4 }, { 58661, 10, -4 } }, y { { -11643, 10, -4 }, { 8631, 10, -4 }, { -2355, 10, -4 }, { -8779, 10, -4 }, { 30056, 10, -4 }, { -4307, 10, -4 }, { -26147, 10, -4 }, { -25615, 10, -4 }, { 909, 10, -4 }, { 12102, 10, -4 }, { -20193, 10, -4 }, { -2765, 10, -4 }, { 20653, 10, -4 }, { 11218, 10, -4 }, { 12749, 10, -4 }, { 15869, 10, -4 }, { 12051, 10, -4 }, { 475, 10, -3 }, { 1468, 10, -4 }, { -1249, 10, -3 }, { -11392, 10, -4 }, { -14147, 10, -4 }, { 9374, 10, -4 }, { 17106, 10, -4 }, { 23331, 10, -4 }, { 11545, 10, -4 }, { 20427, 10, -4 }, { 9128, 10, -4 }, { 4643, 10, -4 }, { 32353, 10, -4 }, { -16074, 10, -4 }, { 21681, 10, -4 }, { 5225, 10, -4 }, { 29925, 10, -4 }, { 20028, 10, -4 } }, z { { 5348, 10, -4 }, { -14471, 10, -4 }, { 10493, 10, -4 }, { -10566, 10, -4 }, { 9391, 10, -4 }, { 10923, 10, -4 }, { 9029, 10, -4 }, { 1204, 10, -4 }, { -3886, 10, -4 }, { -268, 10, -4 }, { -3188, 10, -4 }, { 2324, 10, -4 }, { 3262, 10, -4 }, { 6301, 10, -4 }, { -8753, 10, -4 }, { 8108, 10, -4 }, { -5116, 10, -4 }, { -14911, 10, -4 }, { -1773, 10, -4 }, { -4677, 10, -4 }, { -1361, 10, -4 }, { 791, 10, -4 }, { 1797, 10, -4 }, { 1197, 10, -3 }, { -1137, 10, -3 }, { 16844, 10, -4 }, { -9456, 10, -4 }, { -12352, 10, -4 }, { -2582, 10, -3 }, { 17551, 10, -4 }, { -6358, 10, -4 }, { -526, 10, -4 }, { 9151, 10, -4 }, { 2841, 10, -4 }, { 482, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000001270000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 426537, 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 { 71541, 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 { "11405975 8 18264204712534773400", "11552529 35 17844808272999919007", "12633257 1 18125734391206475800", "12788726 201 17912349945460352649", "128620 24 18412824698454546204", "12916754 54 18339641135985386710", "13009979 54 17630048153417145130", "13140716 1 18339648819407592178", "13224815 77 18410859845495499454", "13544653 18 18409450314754660943", "14223421 5 18270687441608014372", "14289901 80 18059006186137362906", "14341114 176 18410582755743772962", "14341114 328 17846223271212357433", "14787075 74 18264208195774070096", "14790565 3 17617387615777776332", "15196674 1 18411136917925016270", "17349148 13 17822295699353299214", "17492 89 18340206280615147642", "17834072 14 18040431096642543693", "19050596 39 18271247101664063584", "19141452 34 18334866047824230395", "200 152 18271514321823543709", "20681677 274 18337389349188556770", "21682296 61 17843685461612510118", "221490 88 18410012096625002062", "22393880 68 17749662978992931594", "23557571 272 17603583045416724637", "23559900 14 18334850572566134010", "26918003 58 18408599236630160393", "312423 11 18271254811536554804", "350125 39 18410579505060132822", "392239 28 18200875213707600016", "474229 33 18339642355930243430", "5104073 3 18339357470691536736", "5283173 99 18188760635937846005", "9709674 26 18197499523783937358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41119, 10, -2 }, { 977, 10, -2 }, { 253, 10, -2 }, { 109, 10, -2 }, { 348, 10, -2 }, { 16, 10, -2 }, { 14, 10, -2 }, { 22, 10, -1 }, { -111, 10, -2 }, { 66, 10, -2 }, { -56, 10, -2 }, { -132, 10, -2 }, { -16, 10, -2 }, { 69, 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 { 894204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2259, 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 { 13, 85, 107, 106, 62, 79, 99, 89, 42, 92, 90, 94, 83, 30, 101, 6, 69, 12, 25, 110, 77, 11, 76, 64, 14, 102, 61, 100, 36, 78, 4, 45, 18, 40, 111, 20, 75, 5, 51, 91, 1, 52, 38, 29, 10, 108, 55, 26, 35, 9, 97, 68, 70, 47, 8, 32, 54, 58, 2, 104, 22, 95, 93, 103, 39, 63, 16, 71, 43, 112, 67, 41, 109, 28, 96, 59, 48, 34, 27, 56, 3, 66, 46, 17, 19, 31, 50, 7, 72, 98, 15, 88, 80, 87, 65, 53, 23, 105, 81, 86, 24, 33, 84, 49, 74, 73, 57, 37, 44, 82, 21, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.53", "11 -0.57", "12 -0.66", "13 -0.85", "14 0.28", "15 0.28", "16 0.28", "17 0.54", "18 0.28", "19 -0.07", "2 -0.56", "20 0.04", "21 0.14", "22 0.87", "23 0.55", "3 -0.55", "30 0.4", "31 0.15", "32 0.4", "33 0.5", "34 0.4", "35 0.4", "4 -0.55", "5 -0.68", "6 -0.77", "7 -0.7", "8 -0.57", "9 0.05" } }, { 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 { 22, 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 { "14", "1 10 donor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 9 11 20 cation", "5 2 14 15 16 17 rings", "5 9 11 19 20 21 rings", "6 1 3 4 14 15 18 rings", "6 10 12 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }