PC-Compounds ::= { { id { id cid 70115803 }, 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 }, element { n, n, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 8, 10, 32, 8, 9, 11, 13, 15, 27, 21, 23, 7, 8, 28, 29, 11, 30, 31, 10, 12, 16, 17, 15, 22, 14, 19, 18, 21, 20, 20, 33, 18, 34, 35, 23, 24, 36, 25, 26, 37, 38, 39, 40, 41, 42, 43, 44, 27, 45, 46 }, order { single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 20994, 10, -4 }, { 9091, 10, -4 }, { -17083, 10, -4 }, { 43736, 10, -4 }, { -37033, 10, -4 }, { -857, 10, -4 }, { -13308, 10, -4 }, { 9476, 10, -4 }, { 20915, 10, -4 }, { 28528, 10, -4 }, { -20848, 10, -4 }, { 26047, 10, -4 }, { -23584, 10, -4 }, { -34006, 10, -4 }, { 38652, 10, -4 }, { 40975, 10, -4 }, { -30956, 10, -4 }, { -37633, 10, -4 }, { -20147, 10, -4 }, { 45769, 10, -4 }, { -40303, 10, -4 }, { 18752, 10, -4 }, { -27011, 10, -4 }, { -9214, 10, -4 }, { -51449, 10, -4 }, { 24053, 10, -4 }, { 36446, 10, -4 }, { -4018, 10, -4 }, { 3419, 10, -4 }, { -10224, 10, -4 }, { -19994, 10, -4 }, { 23536, 10, -4 }, { 46746, 10, -4 }, { -33661, 10, -4 }, { -45596, 10, -4 }, { 555, 10, -2 }, { 9019, 10, -4 }, { -24597, 10, -4 }, { -11576, 10, -4 }, { 272, 10, -4 }, { -7751, 10, -4 }, { -48038, 10, -4 }, { -55121, 10, -4 }, { -59902, 10, -4 }, { 18667, 10, -4 }, { 41053, 10, -4 } }, y { { 27492, 10, -4 }, { 12143, 10, -4 }, { 10199, 10, -4 }, { -22226, 10, -4 }, { -26159, 10, -4 }, { 34945, 10, -4 }, { 33629, 10, -4 }, { 24658, 10, -4 }, { 659, 10, -3 }, { 16046, 10, -4 }, { 20732, 10, -4 }, { -6561, 10, -4 }, { -1481, 10, -4 }, { -2871, 10, -4 }, { -9818, 10, -4 }, { 13221, 10, -4 }, { 2029, 10, -3 }, { 8249, 10, -4 }, { -12614, 10, -4 }, { 127, 10, -4 }, { -15286, 10, -4 }, { -16479, 10, -4 }, { -24531, 10, -4 }, { -12037, 10, -4 }, { -17457, 10, -4 }, { -29238, 10, -4 }, { -31563, 10, -4 }, { 34523, 10, -4 }, { 44941, 10, -4 }, { 34192, 10, -4 }, { 42156, 10, -4 }, { 36416, 10, -4 }, { 2075, 10, -3 }, { 28954, 10, -4 }, { 7796, 10, -4 }, { -2257, 10, -4 }, { -14339, 10, -4 }, { -33439, 10, -4 }, { -4657, 10, -4 }, { -9344, 10, -4 }, { -21678, 10, -4 }, { -15709, 10, -4 }, { -27769, 10, -4 }, { -10876, 10, -4 }, { -37109, 10, -4 }, { -41372, 10, -4 } }, z { { -2852, 10, -4 }, { 792, 10, -3 }, { -8451, 10, -4 }, { 499, 10, -4 }, { -358, 10, -3 }, { 6133, 10, -4 }, { -2977, 10, -4 }, { 3935, 10, -4 }, { 3516, 10, -4 }, { -3264, 10, -4 }, { -824, 10, -4 }, { 4856, 10, -4 }, { -6799, 10, -4 }, { 2534, 10, -4 }, { -643, 10, -4 }, { -8815, 10, -4 }, { 8579, 10, -4 }, { 10258, 10, -4 }, { -14347, 10, -4 }, { -7318, 10, -4 }, { 3708, 10, -4 }, { 11609, 10, -4 }, { -12444, 10, -4 }, { -24493, 10, -4 }, { 13444, 10, -4 }, { 12744, 10, -4 }, { 7075, 10, -4 }, { 16635, 10, -4 }, { 4642, 10, -4 }, { -13498, 10, -4 }, { -1264, 10, -4 }, { -6877, 10, -4 }, { -14066, 10, -4 }, { 14512, 10, -4 }, { 17633, 10, -4 }, { -11604, 10, -4 }, { 15946, 10, -4 }, { -18165, 10, -4 }, { -3223, 10, -3 }, { -19731, 10, -4 }, { -29482, 10, -4 }, { 23697, 10, -4 }, { 12942, 10, -4 }, { 11193, 10, -4 }, { 17889, 10, -4 }, { 7673, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042DE1DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689728, 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 { 50913, 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 { "10616163 171 18339644430098708590", "10721379 63 16331260269155118791", "12553582 1 18339915021491160623", "12633257 1 18269564832104985091", "13140716 1 18270112414148709920", "13726171 33 17986981612104237320", "14279260 333 17610343741033284370", "150020 26 17559116467243894854", "15403338 16 18334572417800129471", "15537594 2 18340498862181327477", "16110190 28 18271246023869807104", "16728300 4 17031622336760770347", "17349148 13 17968088704114723536", "17492 89 18336548192739664618", "17809404 112 17907534238505483015", "17909252 39 18342183224603081850", "19930381 70 18119809372511690219", "20291156 8 18412260644673618988", "20764821 26 17686622746292043842", "20775530 9 18335695040024179587", "21133410 38 16755525608246123347", "21634736 98 18263646165444771002", "23379529 103 18053954944195099838", "235170 7 16660639678507064414", "23598288 3 18267861692334938293", "2818148 4 18411702092687334163", "3737641 26 18336554883971163874", "44880168 125 17346325842878492782", "463206 1 18265338489322063642", "7097593 13 18413103987345618157", "86090 222 17243023612114755859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53074, 10, -2 }, { 946, 10, -2 }, { 437, 10, -2 }, { 141, 10, -2 }, { 38, 10, -2 }, { 106, 10, -2 }, { -5, 10, -1 }, { -555, 10, -2 }, { 124, 10, -2 }, { 35, 10, -2 }, { 65, 10, -2 }, { -63, 10, -2 }, { -75, 10, -2 }, { -141, 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 { 120111, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2747, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 10, 13, 20, 56, 18, 19, 8, 31, 45, 46, 21, 70, 60, 24, 29, 23, 2, 71, 15, 33, 22, 28, 25, 40, 72, 30, 74, 62, 12, 3, 64, 11, 36, 42, 73, 27, 5, 57, 39, 61, 37, 48, 35, 26, 66, 38, 7, 68, 9, 59, 50, 63, 16, 44, 65, 76, 14, 4, 52, 58, 6, 67, 69, 41, 34, 49, 54, 43, 32, 47, 75, 17, 53, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 0.03", "10 -0.15", "11 0.17", "13 0.31", "15 0.31", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.17", "22 -0.15", "23 0.16", "24 0.14", "25 0.14", "26 -0.15", "27 0.16", "3 -0.62", "32 0.27", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.62", "45 0.15", "46 0.15", "5 -0.62", "6 0.18", "7 0.14", "8 0.01", "9 0.23" } }, { 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 { "10", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 1 2 8 cation", "5 1 2 8 9 10 rings", "6 3 11 13 14 17 18 rings", "6 4 12 15 22 26 27 rings", "6 5 13 14 19 21 23 rings", "6 9 10 12 15 16 20 rings" } } }, count { heavy-atom 27, 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 66 } } }