PC-Compounds ::= { { id { id cid 8883872 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25 }, aid2 { 2, 3, 8, 13, 22, 24, 21, 10, 10, 11, 12, 18, 21, 40, 24, 15, 26, 27, 16, 28, 29, 14, 17, 18, 30, 32, 33, 34, 35, 36, 37, 19, 31, 20, 20, 38, 39, 22, 23, 25, 41, 25, 42 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -36941, 10, -4 }, { -47949, 10, -4 }, { -30055, 10, -4 }, { 35785, 10, -4 }, { 217, 10, -2 }, { 62952, 10, -4 }, { 41472, 10, -4 }, { -42037, 10, -4 }, { 11506, 10, -4 }, { 51143, 10, -4 }, { -51724, 10, -4 }, { -318, 10, -2 }, { -24823, 10, -4 }, { -11429, 10, -4 }, { -65872, 10, -4 }, { -38323, 10, -4 }, { -28676, 10, -4 }, { -1889, 10, -4 }, { -19137, 10, -4 }, { -5743, 10, -4 }, { 22522, 10, -4 }, { 35541, 10, -4 }, { 48218, 10, -4 }, { 48758, 10, -4 }, { 56801, 10, -4 }, { -50193, 10, -4 }, { -50381, 10, -4 }, { -26766, 10, -4 }, { -24245, 10, -4 }, { -8347, 10, -4 }, { -39043, 10, -4 }, { -73084, 10, -4 }, { -67717, 10, -4 }, { -67876, 10, -4 }, { -45111, 10, -4 }, { -30642, 10, -4 }, { -44023, 10, -4 }, { -22153, 10, -4 }, { 971, 10, -4 }, { 13511, 10, -4 }, { 5098, 10, -3 }, { 67515, 10, -4 } }, y { { 5152, 10, -4 }, { -2225, 10, -4 }, { 15225, 10, -4 }, { 3456, 10, -4 }, { -2832, 10, -3 }, { 2526, 10, -3 }, { 28073, 10, -4 }, { 12033, 10, -4 }, { -8565, 10, -4 }, { 20712, 10, -4 }, { 434, 10, -3 }, { 188, 10, -2 }, { -6704, 10, -4 }, { -2966, 10, -4 }, { 7988, 10, -4 }, { 2973, 10, -3 }, { -19781, 10, -4 }, { -12307, 10, -4 }, { -29122, 10, -4 }, { -25383, 10, -4 }, { -16454, 10, -4 }, { -9569, 10, -4 }, { -13936, 10, -4 }, { 7449, 10, -4 }, { -2883, 10, -4 }, { -6399, 10, -4 }, { 5986, 10, -4 }, { 11573, 10, -4 }, { 23443, 10, -4 }, { 7215, 10, -4 }, { -22923, 10, -4 }, { 2404, 10, -4 }, { 18674, 10, -4 }, { 5756, 10, -4 }, { 25863, 10, -4 }, { 35572, 10, -4 }, { 36575, 10, -4 }, { -39303, 10, -4 }, { -33221, 10, -4 }, { 1129, 10, -4 }, { -23834, 10, -4 }, { -2562, 10, -4 } }, z { { 11648, 10, -4 }, { 17569, 10, -4 }, { 19506, 10, -4 }, { 522, 10, -4 }, { -6703, 10, -4 }, { 3302, 10, -4 }, { 7106, 10, -4 }, { -332, 10, -3 }, { 287, 10, -4 }, { 3569, 10, -4 }, { -11538, 10, -4 }, { -11683, 10, -4 }, { 6524, 10, -4 }, { 5433, 10, -4 }, { -7522, 10, -4 }, { -19907, 10, -4 }, { 3577, 10, -4 }, { 1392, 10, -4 }, { -463, 10, -4 }, { -1555, 10, -4 }, { -3604, 10, -4 }, { -3348, 10, -4 }, { -6415, 10, -4 }, { -83, 10, -4 }, { -4295, 10, -4 }, { -10103, 10, -4 }, { -22265, 10, -4 }, { -18193, 10, -4 }, { -5262, 10, -4 }, { 7678, 10, -4 }, { 436, 10, -3 }, { -13571, 10, -4 }, { -9053, 10, -4 }, { 2993, 10, -4 }, { -27555, 10, -4 }, { -25084, 10, -4 }, { -1353, 10, -3 }, { -2755, 10, -4 }, { -4743, 10, -4 }, { 2666, 10, -4 }, { -9763, 10, -4 }, { -5685, 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 "00878EA000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 427539, 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 { 50859, 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 { "10 15 18113619019099717952", "10014705 185 18409449210568673411", "11089746 13 18410290277303910830", "11135609 149 17199115405749541134", "11595378 159 17240473706904572200", "12403259 415 18335990782903112716", "12769317 202 18273212019712076328", "13402501 40 18334289847063504613", "13583140 156 17895203168482163539", "14739800 52 17677036941848953641", "14848178 96 18343020004216607144", "15003188 100 18413387627186234902", "193927 3 11024102161642792007", "20645477 56 18336271175643406583", "21033648 144 18413108381318656284", "21033648 29 18113899329670903444", "21315764 268 18408041797103858214", "21388113 180 18408317770470634236", "21521721 280 18412546479980969779", "21709351 56 18273216400573898302", "21859007 373 18042956589585221788", "23227448 37 18411699932408643758", "23559900 14 18130783503278152546", "2838139 119 18263073345176605263", "4015057 19 18060699485515161234", "4371632 12 16484132998088539904", "437795 96 18265038297179297660", "5104073 3 18409173242357488330", "633830 44 17700989734104308279", "9981440 41 17313952888495016817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46818, 10, -2 }, { 1543, 10, -2 }, { 336, 10, -2 }, { 13, 10, -1 }, { 889, 10, -2 }, { 54, 10, -2 }, { 17, 10, -2 }, { 1016, 10, -2 }, { -141, 10, -2 }, { 107, 10, -2 }, { -64, 10, -2 }, { -193, 10, -2 }, { 71, 10, -2 }, { 25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 968323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 77, 40, 12, 69, 50, 73, 24, 35, 108, 38, 89, 51, 102, 110, 59, 91, 62, 87, 97, 34, 82, 112, 32, 44, 66, 98, 100, 9, 99, 109, 39, 19, 53, 58, 56, 92, 83, 31, 23, 96, 75, 90, 49, 14, 46, 94, 76, 7, 48, 43, 74, 5, 63, 26, 111, 67, 36, 72, 18, 55, 101, 52, 86, 93, 106, 47, 95, 107, 57, 20, 88, 61, 16, 71, 8, 45, 22, 79, 30, 85, 6, 41, 21, 80, 33, 25, 70, 10, 60, 103, 3, 27, 54, 1, 42, 11, 104, 4, 28, 64, 84, 105, 17, 68, 29, 65, 13, 37, 78, 15, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.45", "10 0.96", "11 0.36", "12 0.36", "13 -0.01", "14 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.71", "22 0.05", "23 -0.15", "24 0.22", "25 -0.15", "3 -0.65", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.37", "41 0.15", "42 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.55" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 4 22 23 24 25 rings", "6 13 14 17 18 19 20 rings" } } }, count { heavy-atom 25, 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 } } }