PC-Compounds ::= { { id { id cid 21145476 }, 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 }, element { o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 13, 11, 28, 14, 30, 12, 15, 16, 10, 26, 27, 16, 17, 15, 19, 18, 19, 18, 32, 33, 11, 13, 20, 12, 21, 22, 14, 23, 24, 25, 17, 29, 18, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 14, below 23, parity clockwise, 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 }, conformers { { x { { -18968, 10, -4 }, { -20028, 10, -4 }, { -42049, 10, -4 }, { 3019, 10, -4 }, { -38244, 10, -4 }, { 16231, 10, -4 }, { 19775, 10, -4 }, { 42301, 10, -4 }, { 46473, 10, -4 }, { -27402, 10, -4 }, { -15679, 10, -4 }, { -927, 10, -3 }, { -31383, 10, -4 }, { -39035, 10, -4 }, { 15805, 10, -4 }, { 3794, 10, -4 }, { 23842, 10, -4 }, { 37575, 10, -4 }, { 33241, 10, -4 }, { -23613, 10, -4 }, { -8903, 10, -4 }, { -6716, 10, -4 }, { -37077, 10, -4 }, { -3298, 10, -3 }, { -48405, 10, -4 }, { -45576, 10, -4 }, { -34861, 10, -4 }, { -12096, 10, -4 }, { -4944, 10, -4 }, { -46903, 10, -4 }, { 37375, 10, -4 }, { 42971, 10, -4 }, { 56408, 10, -4 } }, y { { -4892, 10, -4 }, { 25916, 10, -4 }, { -20763, 10, -4 }, { -1704, 10, -4 }, { 12562, 10, -4 }, { -17246, 10, -4 }, { 14288, 10, -4 }, { 6642, 10, -4 }, { -14107, 10, -4 }, { 5093, 10, -4 }, { 13627, 10, -4 }, { 4998, 10, -4 }, { -2087, 10, -4 }, { -15017, 10, -4 }, { 2838, 10, -4 }, { -138, 10, -2 }, { -6939, 10, -4 }, { -4723, 10, -4 }, { 15314, 10, -4 }, { -2279, 10, -4 }, { 16154, 10, -4 }, { 10806, 10, -4 }, { 4501, 10, -4 }, { -22241, 10, -4 }, { -1324, 10, -3 }, { 6171, 10, -4 }, { 17276, 10, -4 }, { 30659, 10, -4 }, { -19642, 10, -4 }, { -29016, 10, -4 }, { 24301, 10, -4 }, { -22591, 10, -4 }, { -12265, 10, -4 } }, z { { 965, 10, -3 }, { 532, 10, -4 }, { 13339, 10, -4 }, { 1327, 10, -4 }, { -16045, 10, -4 }, { -7663, 10, -4 }, { 8642, 10, -4 }, { 3189, 10, -4 }, { -7982, 10, -4 }, { -9916, 10, -4 }, { -5277, 10, -4 }, { 5622, 10, -4 }, { 2929, 10, -4 }, { 727, 10, -4 }, { 289, 10, -3 }, { -5055, 10, -4 }, { -2752, 10, -4 }, { -2474, 10, -4 }, { 8319, 10, -4 }, { -17119, 10, -4 }, { -13504, 10, -4 }, { 14561, 10, -4 }, { 9621, 10, -4 }, { -4845, 10, -4 }, { -4632, 10, -4 }, { -19076, 10, -4 }, { -24421, 10, -4 }, { 3563, 10, -4 }, { -76, 10, -2 }, { 1164, 10, -3 }, { 1277, 10, -3 }, { -1222, 10, -3 }, { -7666, 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 "0142A78400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 387568, 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 { 71299, 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 { "10608611 8 18340483383240895216", "11615757 297 17775566442076940354", "12032990 46 18342744000922788186", "12236239 1 16272208596076720539", "12403259 226 18413106160804895656", "12403259 415 18411701010666980864", "12916754 54 18341899601282457714", "13296908 3 18411134749230262921", "13583140 156 17678427909951940192", "14289901 80 17748829613576771386", "15219456 202 18412259545203981393", "15653759 3 18260268542416521504", "16945 1 18201995508645054502", "17844478 74 18413110580194263993", "18175812 5 18409444782478185149", "18186145 218 18410855434516672224", "19141452 34 18269280217908750651", "19422 9 15195279863119232485", "200 152 17489297569062991949", "20645477 56 18114462237355107933", "20645477 70 17988353784933913110", "20681677 76 18409724079954059648", "21065201 7 17895186697240105570", "21079973 296 18261393403268566499", "221490 88 18342461417855201150", "23402539 116 18040710381186063223", "23557571 272 18260552216827872967", "23559900 14 18261104124367816962", "2871803 45 18409161134559557607", "3268164 11 17603576452778822135", "4028521 119 18189322486242333573", "474 4 15983104202786421928", "5104073 3 18342457015365874682", "6049 1 18411702075539418864", "77492 1 16200151005996266808", "9709674 26 18198622142514912631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34352, 10, -2 }, { 857, 10, -2 }, { 205, 10, -2 }, { 107, 10, -2 }, { 144, 10, -2 }, { 26, 10, -2 }, { -7, 10, -2 }, { -178, 10, -2 }, { -18, 10, -2 }, { -75, 10, -2 }, { 5, 10, -2 }, { -72, 10, -2 }, { 0, 10, 0 }, { 189, 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 { 745258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1845, 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 { 1, 8, 22, 15, 13, 6, 23, 11, 10, 14, 19, 5, 18, 17, 3, 16, 7, 9, 21, 2, 12, 20, 24, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 0.27", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.68", "26 0.36", "27 0.36", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.4", "4 0.05", "5 -0.99", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 3, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 9 donor", "3 4 6 16 cation", "3 7 8 19 cation", "3 8 9 18 cation", "5 1 10 11 12 13 rings", "5 4 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }