PC-Compounds ::= { { id { id cid 11791963 }, 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 }, element { o, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 9, 16, 20, 10, 12, 15, 5, 6, 9, 27, 7, 28, 29, 8, 30, 31, 8, 32, 33, 34, 35, 10, 11, 13, 14, 13, 16, 36, 17, 37, 38, 18, 39, 19, 40, 41, 42, 19, 43, 44, 21, 45, 46, 22, 23, 24, 47, 25, 48, 26, 49, 26, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 41023, 10, -4 }, { -25881, 10, -4 }, { 10416, 10, -4 }, { 41082, 10, -4 }, { 48511, 10, -4 }, { 51738, 10, -4 }, { 63097, 10, -4 }, { 64783, 10, -4 }, { 33898, 10, -4 }, { 19689, 10, -4 }, { 1297, 10, -3 }, { -2354, 10, -4 }, { -895, 10, -4 }, { 18996, 10, -4 }, { 12737, 10, -4 }, { -13395, 10, -4 }, { 21224, 10, -4 }, { 2296, 10, -4 }, { -11178, 10, -4 }, { -33428, 10, -4 }, { -46829, 10, -4 }, { -57454, 10, -4 }, { -48505, 10, -4 }, { -69913, 10, -4 }, { -60963, 10, -4 }, { -71668, 10, -4 }, { 3383, 10, -3 }, { 44501, 10, -4 }, { 47734, 10, -4 }, { 49933, 10, -4 }, { 5224, 10, -3 }, { 6488, 10, -3 }, { 70001, 10, -4 }, { 65918, 10, -4 }, { 73507, 10, -4 }, { -8994, 10, -4 }, { 12521, 10, -4 }, { 28568, 10, -4 }, { 22973, 10, -4 }, { 27714, 10, -4 }, { 25874, 10, -4 }, { 11716, 10, -4 }, { 363, 10, -3 }, { -1931, 10, -3 }, { -34996, 10, -4 }, { -28213, 10, -4 }, { -56195, 10, -4 }, { -40229, 10, -4 }, { -78246, 10, -4 }, { -62329, 10, -4 }, { -81367, 10, -4 } }, y { { 2561, 10, -4 }, { 5983, 10, -4 }, { 8106, 10, -4 }, { -1236, 10, -4 }, { 1179, 10, -3 }, { -12189, 10, -4 }, { 7863, 10, -4 }, { -4724, 10, -4 }, { -64, 10, -4 }, { -1946, 10, -4 }, { -13786, 10, -4 }, { 2611, 10, -4 }, { -10939, 10, -4 }, { -27105, 10, -4 }, { 21671, 10, -4 }, { 11595, 10, -4 }, { -3478, 10, -3 }, { 30015, 10, -4 }, { 24694, 10, -4 }, { 7941, 10, -4 }, { 1384, 10, -4 }, { 8631, 10, -4 }, { -11879, 10, -4 }, { 2538, 10, -4 }, { -17974, 10, -4 }, { -10765, 10, -4 }, { -3544, 10, -4 }, { 16532, 10, -4 }, { 19178, 10, -4 }, { -19714, 10, -4 }, { -1738, 10, -3 }, { 5643, 10, -4 }, { 15802, 10, -4 }, { -2196, 10, -4 }, { -10571, 10, -4 }, { -17997, 10, -4 }, { -33091, 10, -4 }, { -26171, 10, -4 }, { 25129, 10, -4 }, { -29252, 10, -4 }, { -44471, 10, -4 }, { -36583, 10, -4 }, { 40616, 10, -4 }, { 3182, 10, -3 }, { 18597, 10, -4 }, { 3616, 10, -4 }, { 18992, 10, -4 }, { -17595, 10, -4 }, { 8149, 10, -4 }, { -28335, 10, -4 }, { -15511, 10, -4 } }, z { { -15264, 10, -4 }, { -5154, 10, -4 }, { -4254, 10, -4 }, { 7798, 10, -4 }, { 1097, 10, -3 }, { 7147, 10, -4 }, { 13066, 10, -4 }, { 475, 10, -3 }, { -5298, 10, -4 }, { -58, 10, -2 }, { -7869, 10, -4 }, { -5356, 10, -4 }, { -7593, 10, -4 }, { -9996, 10, -4 }, { -1945, 10, -4 }, { -4016, 10, -4 }, { 3073, 10, -4 }, { -701, 10, -4 }, { -1797, 10, -4 }, { 6672, 10, -4 }, { 5071, 10, -4 }, { -213, 10, -4 }, { 889, 10, -3 }, { -1697, 10, -4 }, { 7405, 10, -4 }, { 2112, 10, -4 }, { 1569, 10, -3 }, { 19997, 10, -4 }, { 291, 10, -3 }, { -593, 10, -4 }, { 16798, 10, -4 }, { 23656, 10, -4 }, { 10073, 10, -4 }, { -5852, 10, -4 }, { 7809, 10, -4 }, { -8875, 10, -4 }, { -16524, 10, -4 }, { -15263, 10, -4 }, { -1243, 10, -4 }, { 9927, 10, -4 }, { 101, 10, -3 }, { 8206, 10, -4 }, { 1073, 10, -4 }, { -93, 10, -3 }, { 8792, 10, -4 }, { 15324, 10, -4 }, { -3235, 10, -4 }, { 13, 10, -1 }, { -5825, 10, -4 }, { 10363, 10, -4 }, { 953, 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 "00B3EE5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64724, 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 { 40696, 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 18272085032682713456", "10165383 225 17846212285535210600", "106641 1 18341608256998551744", "10670039 82 11095890345895210115", "10693767 8 12108052405730814080", "10835480 77 18341045204340760149", "1100329 8 18269271429450224814", "11646440 116 18060706103922809097", "11719270 70 18409730664139151903", "11796584 16 16660368090687267073", "11963148 33 18334853922219788179", "12035758 1 18129928075275135800", "12516196 113 18343023285693167601", "12596602 18 17131841949706634099", "12670543 26 8142091969872605248", "13140716 1 18268987764298863844", "13540713 4 18054506903157970764", "13862211 1 18408888438411240221", "1454969 45 18409453609058146932", "14849402 71 17702660115183668464", "14863182 85 18339940245924190342", "14955137 171 18413389856211464328", "15183329 4 13695862628122614017", "15188451 53 17603857885006287432", "15510800 12 17895210908657173115", "15927050 60 17692534824747128556", "17492 89 18048030775365294570", "17909252 39 18055367846448602526", "18335252 114 9151178623551506107", "18608769 82 18412546501414075926", "20028762 73 18201159965908498383", "20567600 70 18334576867291062515", "21267235 1 18411418381040256884", "21521721 280 18059291062876014928", "21623969 137 18413107255805278391", "21637258 2 16588013624278376632", "21781051 124 18338814372462624750", "22079108 93 17632855339192883560", "22149856 69 18199206048114736227", "22224240 67 18201431506466824362", "22956985 138 17754167592839863010", "23559900 14 18263925600634360697", "25147074 1 18055910137229008972", "3004659 81 17603589633727335676", "3178227 256 18341333378564067440", "392239 28 17703794755664585803", "4340502 62 18343865506788372110", "439807 62 17096379496193055811", "465052 167 18260551147033038368", "469060 322 18340503161665982056", "5104073 3 18127417761226527187", "59682541 35 18200871876290930178", "59755656 215 18335706001102888110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51835, 10, -2 }, { 1742, 10, -2 }, { 281, 10, -2 }, { 107, 10, -2 }, { 1581, 10, -2 }, { 65, 10, -2 }, { 2, 10, -2 }, { 387, 10, -2 }, { 618, 10, -2 }, { -84, 10, -2 }, { -13, 10, -2 }, { -88, 10, -2 }, { 13, 10, -2 }, { 96, 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 { 1128177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2847, 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, 96, 133, 170, 185, 132, 202, 100, 200, 191, 89, 180, 138, 189, 199, 150, 101, 131, 77, 102, 71, 109, 162, 190, 178, 108, 111, 210, 75, 82, 56, 184, 193, 164, 153, 169, 105, 61, 145, 52, 149, 187, 165, 156, 175, 173, 119, 140, 136, 167, 93, 206, 107, 207, 83, 172, 142, 198, 57, 147, 201, 115, 192, 18, 163, 98, 65, 81, 160, 157, 129, 124, 188, 125, 59, 139, 151, 116, 37, 171, 110, 42, 209, 63, 23, 84, 123, 55, 186, 90, 144, 159, 78, 87, 28, 8, 97, 68, 174, 168, 58, 64, 181, 179, 44, 76, 21, 127, 99, 62, 183, 205, 196, 67, 194, 204, 112, 195, 117, 148, 73, 203, 34, 134, 118, 60, 197, 85, 66, 48, 17, 36, 31, 154, 155, 26, 39, 29, 13, 32, 80, 121, 49, 35, 208, 176, 95, 114, 211, 146, 130, 41, 166, 94, 38, 103, 135, 72, 141, 20, 86, 11, 113, 19, 120, 177, 43, 54, 128, 104, 10, 152, 69, 70, 79, 6, 53, 212, 3, 106, 50, 137, 33, 126, 14, 24, 12, 92, 7, 4, 27, 158, 22, 51, 2, 161, 47, 30, 182, 143, 16, 122, 91, 74, 88, 25, 15, 46, 40, 5, 45, 9 } } } } }, 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 -0.57", "10 -0.24", "11 -0.18", "12 -0.2", "13 -0.15", "14 0.18", "15 -0.18", "16 0.12", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.42", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 0.33", "36 0.15", "39 0.15", "4 0.06", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "9 0.59" } }, { 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 17 hydrophobe", "1 2 acceptor", "1 3 cation", "5 3 10 11 12 13 rings", "5 4 5 6 7 8 rings", "6 21 22 23 24 25 26 rings", "6 3 12 15 16 18 19 rings" } } }, count { heavy-atom 26, 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 } } }