PC-Compounds ::= { { id { id cid 24132610 }, 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, 47, 48, 49, 50, 51, 52 }, element { o, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 28, 10, 11, 32, 7, 13, 8, 28, 35, 7, 8, 9, 10, 12, 16, 30, 14, 20, 17, 31, 19, 21, 15, 33, 22, 26, 17, 34, 36, 19, 24, 27, 37, 23, 38, 25, 39, 23, 40, 41, 25, 42, 43, 44, 45, 46, 47, 48, 49, 29, 50, 51, 52 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 7934, 10, -4 }, { -53478, 10, -4 }, { 11386, 10, -4 }, { -12064, 10, -4 }, { -32905, 10, -4 }, { -20451, 10, -4 }, { -9769, 10, -4 }, { -31593, 10, -4 }, { -19364, 10, -4 }, { 4498, 10, -4 }, { 24762, 10, -4 }, { -41648, 10, -4 }, { -1719, 10, -4 }, { 30279, 10, -4 }, { 43481, 10, -4 }, { -29418, 10, -4 }, { -40559, 10, -4 }, { 15696, 10, -4 }, { 5424, 10, -4 }, { 32446, 10, -4 }, { 141, 10, -3 }, { 51164, 10, -4 }, { 45647, 10, -4 }, { 18823, 10, -4 }, { 11681, 10, -4 }, { 4938, 10, -3 }, { 23336, 10, -4 }, { -43372, 10, -4 }, { -41007, 10, -4 }, { -10889, 10, -4 }, { -50581, 10, -4 }, { 643, 10, -3 }, { 24303, 10, -4 }, { -28587, 10, -4 }, { -25293, 10, -4 }, { -48384, 10, -4 }, { 2943, 10, -4 }, { 28822, 10, -4 }, { -4101, 10, -4 }, { 61467, 10, -4 }, { 51641, 10, -4 }, { 26791, 10, -4 }, { 14114, 10, -4 }, { 53687, 10, -4 }, { 41795, 10, -4 }, { 57243, 10, -4 }, { 18165, 10, -4 }, { 24428, 10, -4 }, { 3344, 10, -3 }, { -49485, 10, -4 }, { -3193, 10, -3 }, { -39918, 10, -4 } }, y { { 5296, 10, -4 }, { 424, 10, -4 }, { 8108, 10, -4 }, { -12201, 10, -4 }, { -2772, 10, -4 }, { 10514, 10, -4 }, { 615, 10, -4 }, { 8677, 10, -4 }, { 22014, 10, -4 }, { 5105, 10, -4 }, { 12561, 10, -4 }, { 18339, 10, -4 }, { -2169, 10, -3 }, { 15299, 10, -4 }, { 19696, 10, -4 }, { 31676, 10, -4 }, { 29839, 10, -4 }, { -34357, 10, -4 }, { -24937, 10, -4 }, { 14219, 10, -4 }, { -27863, 10, -4 }, { 21352, 10, -4 }, { 18615, 10, -4 }, { -40532, 10, -4 }, { -37284, 10, -4 }, { 22629, 10, -4 }, { -37832, 10, -4 }, { -6111, 10, -4 }, { -19398, 10, -4 }, { 23732, 10, -4 }, { 17702, 10, -4 }, { 7122, 10, -4 }, { 13989, 10, -4 }, { 4062, 10, -3 }, { -9478, 10, -4 }, { 37368, 10, -4 }, { -20137, 10, -4 }, { 12276, 10, -4 }, { -254, 10, -2 }, { 24753, 10, -4 }, { 19901, 10, -4 }, { -47899, 10, -4 }, { -42092, 10, -4 }, { 13525, 10, -4 }, { 26512, 10, -4 }, { 30222, 10, -4 }, { -4574, 10, -3 }, { -29103, 10, -4 }, { -41295, 10, -4 }, { -21847, 10, -4 }, { -18894, 10, -4 }, { -27241, 10, -4 } }, z { { 2262, 10, -3 }, { -19823, 10, -4 }, { -649, 10, -4 }, { 5977, 10, -4 }, { -8774, 10, -4 }, { 7328, 10, -4 }, { 7954, 10, -4 }, { -862, 10, -4 }, { 15148, 10, -4 }, { 10918, 10, -4 }, { -1657, 10, -4 }, { -1229, 10, -4 }, { 6556, 10, -4 }, { -14173, 10, -4 }, { -15164, 10, -4 }, { 14779, 10, -4 }, { 6591, 10, -4 }, { -4397, 10, -4 }, { -4977, 10, -4 }, { 9865, 10, -4 }, { 18666, 10, -4 }, { -3641, 10, -4 }, { 8873, 10, -4 }, { 7713, 10, -4 }, { 19244, 10, -4 }, { -28541, 10, -4 }, { -16725, 10, -4 }, { -17445, 10, -4 }, { -24175, 10, -4 }, { 21716, 10, -4 }, { -727, 10, -3 }, { -9483, 10, -4 }, { -23167, 10, -4 }, { 20884, 10, -4 }, { -8236, 10, -4 }, { 632, 10, -3 }, { -14416, 10, -4 }, { 19869, 10, -4 }, { 27705, 10, -4 }, { -428, 10, -3 }, { 1784, 10, -3 }, { 8294, 10, -4 }, { 28674, 10, -4 }, { -32825, 10, -4 }, { -35423, 10, -4 }, { -27833, 10, -4 }, { -22247, 10, -4 }, { -23252, 10, -4 }, { -14299, 10, -4 }, { -30632, 10, -4 }, { -30254, 10, -4 }, { -1663, 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 "01703C0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 938242, 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 { 40597, 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 { "10190108 129 18126588906038536419", "105312 117 18116738355173377108", "10940486 97 17697870376418754183", "11049842 53 16553415068744177873", "11285246 1 18057049214169530845", "11370993 144 13334999643385315528", "11421498 54 18269539680818886375", "11582403 64 16340279404160638568", "12156800 1 15838695398157026574", "12788726 201 17610634381258129594", "13149001 5 17619613023048381001", "13257819 37 18043817699799128022", "133893 2 18189888717170668419", "13540713 5 18199456668173239585", "14251757 5 17758414237204542268", "14955137 171 17190974569611126483", "15064981 113 18408325510582061604", "15163728 17 18187662313698941084", "15439362 3 18190471458840064416", "15475509 35 12894214309712586005", "1813 80 17618222806237565347", "20567600 347 18340760524669457366", "21033650 10 18129965445590898992", "22393880 68 17846508006328222188", "22907989 373 17975994368073516132", "23366157 5 18117560626050175555", "23559900 14 17415266235631216195", "25147074 1 18127963127847809913", "340366 18 17765990598227738941", "4409770 3 17976267047136792906", "469060 322 18192737702850384609", "474 4 18261117313801037049", "9981440 41 18409731789515074978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 99, 10, -1 }, { 542, 10, -2 }, { 238, 10, -2 }, { 61, 10, -2 }, { 528, 10, -2 }, { -95, 10, -2 }, { -943, 10, -2 }, { -668, 10, -2 }, { -308, 10, -2 }, { 87, 10, -2 }, { -4, 10, -2 }, { 36, 10, -2 }, { -318, 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 { 1229651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3109, 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 { 1, 72, 52, 46, 57, 6, 86, 132, 103, 63, 47, 55, 84, 155, 112, 98, 87, 114, 174, 158, 176, 73, 67, 133, 76, 38, 140, 124, 82, 157, 110, 37, 92, 93, 154, 142, 108, 171, 74, 27, 107, 44, 36, 121, 66, 35, 40, 159, 170, 127, 165, 80, 88, 147, 83, 113, 160, 53, 137, 31, 64, 94, 85, 96, 50, 48, 128, 20, 120, 29, 129, 17, 18, 42, 164, 41, 146, 15, 24, 22, 109, 148, 166, 45, 78, 14, 102, 75, 81, 167, 141, 163, 100, 10, 161, 23, 99, 34, 123, 90, 26, 65, 172, 173, 119, 71, 61, 60, 116, 175, 149, 115, 79, 21, 162, 25, 139, 143, 156, 130, 39, 136, 9, 95, 169, 69, 145, 33, 32, 135, 101, 91, 43, 106, 138, 49, 12, 105, 8, 19, 122, 58, 153, 89, 59, 111, 131, 97, 7, 152, 51, 30, 54, 104, 134, 4, 68, 13, 117, 144, 118, 126, 11, 56, 168, 151, 16, 70, 77, 125, 62, 3, 28, 150, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.63", "11 0.12", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "28 0.57", "29 0.06", "3 -0.55", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 0.09", "7 0.36", "8 0.12", "9 -0.15" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 11 14 15 20 22 23 rings", "6 13 18 19 21 24 25 rings", "6 6 8 9 12 16 17 rings" } } }, count { heavy-atom 29, 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 8 } } }