PC-Compounds ::= { { id { id cid 58654736 }, 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 { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 18, bottom 15, below 28, parity counterclockwise, 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 { { 23801, 10, -4 }, { 26902, 10, -4 }, { 48699, 10, -4 }, { -38345, 10, -4 }, { 987, 10, -4 }, { -9449, 10, -4 }, { -17288, 10, -4 }, { -41537, 10, -4 }, { 12479, 10, -4 }, { 17469, 10, -4 }, { 30118, 10, -4 }, { 35406, 10, -4 }, { 4472, 10, -3 }, { -12372, 10, -4 }, { -18665, 10, -4 }, { 225, 10, -3 }, { -33293, 10, -4 }, { -4115, 10, -3 }, { -30733, 10, -4 }, { 8754, 10, -4 }, { 10042, 10, -4 }, { 20031, 10, -4 }, { 37269, 10, -4 }, { 4029, 10, -3 }, { 39679, 10, -4 }, { 53633, 10, -4 }, { 11828, 10, -4 }, { -35094, 10, -4 }, { 22903, 10, -4 }, { -10876, 10, -4 }, { -37431, 10, -4 }, { -51576, 10, -4 }, { 54666, 10, -4 }, { -31982, 10, -4 }, { -47879, 10, -4 } }, y { { -4604, 10, -4 }, { 7504, 10, -4 }, { 5204, 10, -4 }, { 12313, 10, -4 }, { -17, 10, -4 }, { 19648, 10, -4 }, { -15281, 10, -4 }, { -11946, 10, -4 }, { -9872, 10, -4 }, { -13729, 10, -4 }, { -5574, 10, -4 }, { -5293, 10, -4 }, { 6232, 10, -4 }, { -2763, 10, -4 }, { 9452, 10, -4 }, { 13618, 10, -4 }, { 11883, 10, -4 }, { 1641, 10, -4 }, { -18416, 10, -4 }, { -18542, 10, -4 }, { -11964, 10, -4 }, { -24393, 10, -4 }, { -9973, 10, -4 }, { -14822, 10, -4 }, { 15879, 10, -4 }, { 5998, 10, -4 }, { 18626, 10, -4 }, { 21795, 10, -4 }, { 6627, 10, -4 }, { -23114, 10, -4 }, { 1227, 10, -4 }, { 4995, 10, -4 }, { 12666, 10, -4 }, { -28866, 10, -4 }, { 14152, 10, -4 } }, z { { 911, 10, -3 }, { -1816, 10, -3 }, { 17488, 10, -4 }, { -1243, 10, -3 }, { 1655, 10, -4 }, { 1277, 10, -4 }, { 1313, 10, -4 }, { 3575, 10, -4 }, { 1921, 10, -4 }, { -12032, 10, -4 }, { -13614, 10, -4 }, { 639, 10, -4 }, { 3912, 10, -4 }, { 1485, 10, -4 }, { 1212, 10, -4 }, { 155, 10, -3 }, { 895, 10, -4 }, { 9158, 10, -4 }, { 1045, 10, -4 }, { 7471, 10, -4 }, { -19872, 10, -4 }, { -12029, 10, -4 }, { -20625, 10, -4 }, { 305, 10, -3 }, { 2752, 10, -4 }, { -2431, 10, -4 }, { 174, 10, -3 }, { 5245, 10, -4 }, { -2698, 10, -3 }, { 311, 10, -4 }, { 19474, 10, -4 }, { 9746, 10, -4 }, { 19297, 10, -4 }, { -2263, 10, -4 }, { -11903, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037F001000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 39488, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66017, 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 { "10062212 137 17822009813339713153", "11132069 177 18410295795898574963", "11578080 2 17387665366995961716", "12173636 292 18195533597484071237", "12236239 1 17603587422378288938", "12403814 3 17530970168268702133", "128620 24 18334301967355140422", "13214271 11 18272081716735767767", "13224815 77 18342463633662576582", "13296908 3 18202290186198362831", "13675066 3 17894351042612190466", "14004511 7 12468357946688923117", "15219456 202 17989209230934820278", "15375358 24 18201997716052405866", "15788980 27 17313103038171928378", "16945 1 18340209583602597745", "17349148 13 17313106349844992978", "17834072 33 14764341656526640650", "17980427 23 18261389005364526180", "18186145 218 18189910711829943031", "192875 21 17022623083037153804", "19433438 15 16950566558229597063", "200 152 15140678094261748467", "20279233 1 18130790040181570158", "20510252 161 18129667379017887233", "20645477 70 16629966512569548692", "21069387 34 15863790590965786162", "21079973 296 18413110584315236003", "23402539 116 18335133194214846606", "23557571 272 18342466945425175158", "23559900 14 18340775819369752086", "2748010 2 18339918337723020737", "296302 2 17418373592740120176", "3286 77 15430324645579482006", "34934 24 18410848829136630203", "4175511 318 17968095275219299565", "449060 50 17346882273081672202", "474 4 16590014842873134292", "5104073 3 18342742866624505842", "633830 44 16343435998505759983", "7364860 26 18127416871942001825", "77492 1 17531253845925416286", "81228 2 18266199256581495529", "8272917 22 14835858239298866220", "9709674 26 17986960635040267718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 895, 10, -2 }, { 171, 10, -2 }, { 121, 10, -2 }, { 192, 10, -2 }, { 9, 10, -2 }, { 23, 10, -2 }, { -5, 10, -1 }, { -158, 10, -2 }, { -106, 10, -2 }, { 1, 10, -1 }, { 106, 10, -2 }, { -11, 10, -2 }, { 86, 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 { 741448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 191, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 31, 28, 3, 29, 2, 19, 16, 7, 23, 25, 15, 27, 8, 12, 6, 18, 9, 13, 20, 30, 21, 5, 11, 14, 22, 4, 17, 10, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 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 2 } } }