PC-Compounds ::= { { id { id cid 21924291 }, 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 }, element { o, o, o, o, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 13, 13, 20, 20, 6, 7, 9, 21, 8, 22, 23, 11, 24, 25, 10, 26, 27, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 20, 18, 38, 19, 39, 19, 40, 41 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 21, parity any, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -1571, 10, -4 }, { 11039, 10, -4 }, { 39788, 10, -4 }, { 33965, 10, -4 }, { -25764, 10, -4 }, { -38377, 10, -4 }, { -2697, 10, -3 }, { -50947, 10, -4 }, { -13521, 10, -4 }, { -63434, 10, -4 }, { -29621, 10, -4 }, { -76, 10, -1 }, { 10049, 10, -4 }, { 21743, 10, -4 }, { 34125, 10, -4 }, { 2017, 10, -3 }, { 4493, 10, -3 }, { 30975, 10, -4 }, { 43354, 10, -4 }, { 36065, 10, -4 }, { -24183, 10, -4 }, { -36605, 10, -4 }, { -40176, 10, -4 }, { -34871, 10, -4 }, { -17724, 10, -4 }, { -49229, 10, -4 }, { -5297, 10, -3 }, { -13148, 10, -4 }, { -14145, 10, -4 }, { -61753, 10, -4 }, { -65099, 10, -4 }, { -21585, 10, -4 }, { -39078, 10, -4 }, { -30259, 10, -4 }, { -78214, 10, -4 }, { -74837, 10, -4 }, { -84585, 10, -4 }, { 107, 10, -2 }, { 54628, 10, -4 }, { 29762, 10, -4 }, { 51769, 10, -4 } }, y { { 136, 10, -3 }, { -14692, 10, -4 }, { -21337, 10, -4 }, { -24163, 10, -4 }, { 204, 10, -3 }, { -6656, 10, -4 }, { 16273, 10, -4 }, { -684, 10, -4 }, { -5519, 10, -4 }, { -9303, 10, -4 }, { 16872, 10, -4 }, { -3304, 10, -4 }, { -434, 10, -3 }, { 3785, 10, -4 }, { -2107, 10, -4 }, { 17579, 10, -4 }, { 5794, 10, -4 }, { 25479, 10, -4 }, { 19586, 10, -4 }, { -16663, 10, -4 }, { 3374, 10, -4 }, { -16516, 10, -4 }, { -8441, 10, -4 }, { 21789, 10, -4 }, { 21803, 10, -4 }, { 727, 10, -4 }, { 9208, 10, -4 }, { -15519, 10, -4 }, { -6713, 10, -4 }, { -19222, 10, -4 }, { -10787, 10, -4 }, { 1216, 10, -3 }, { 12047, 10, -4 }, { 27317, 10, -4 }, { 6463, 10, -4 }, { -2001, 10, -4 }, { -9864, 10, -4 }, { 22497, 10, -4 }, { 1317, 10, -4 }, { 36223, 10, -4 }, { 25739, 10, -4 } }, z { { 408, 10, -4 }, { 11049, 10, -4 }, { 10654, 10, -4 }, { -10978, 10, -4 }, { -1571, 10, -4 }, { 296, 10, -4 }, { 4321, 10, -4 }, { -6115, 10, -4 }, { 3848, 10, -4 }, { -4059, 10, -4 }, { 19302, 10, -4 }, { -10177, 10, -4 }, { 4647, 10, -4 }, { 443, 10, -4 }, { -2118, 10, -4 }, { -918, 10, -4 }, { -6042, 10, -4 }, { -4844, 10, -4 }, { -7406, 10, -4 }, { -739, 10, -4 }, { -12368, 10, -4 }, { -4195, 10, -4 }, { 10964, 10, -4 }, { -896, 10, -4 }, { 2246, 10, -4 }, { -16855, 10, -4 }, { -187, 10, -3 }, { -653, 10, -4 }, { 14724, 10, -4 }, { -8419, 10, -4 }, { 6677, 10, -4 }, { 25027, 10, -4 }, { 21921, 10, -4 }, { 2253, 10, -3 }, { -5758, 10, -4 }, { -20983, 10, -4 }, { -8434, 10, -4 }, { 1142, 10, -4 }, { -8061, 10, -4 }, { -5873, 10, -4 }, { -10452, 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 "014E89C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 434345, 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 { 40661, 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 { "10366900 7 17095809815186773065", "10411042 1 18118114768075919842", "10693767 8 18200604597078679094", "10912923 1 18201445752962983729", "12107183 9 17765725624098460353", "12236239 1 18413108356055384309", "12730499 353 18261118529455993314", "12788726 201 17846223254755051619", "12916754 54 18411139091632376041", "13533116 47 18413387640108176583", "14528608 73 18261388983963262933", "15183329 4 18343021086865091045", "15475509 35 14692301582361966822", "17492 89 18129105532528214870", "17834072 33 18411980278156965679", "17844677 252 18334013857313418541", "18186145 218 18187376389383966394", "18335252 98 18188215428800038971", "200 152 18342454846824146689", "20157964 124 18334011722329446533", "20369508 70 18040989606043308546", "20554085 129 18127681846261237728", "20612939 158 18261117370205070572", "20645477 70 18409166593304631526", "221357 26 18408039602349605789", "22289505 5 18333446547641384740", "23081809 10 17988925583485158783", "23424782 7 17822576127212967491", "23522609 53 17773623640219204465", "23557571 272 16128388059879626697", "23559900 14 18337670922548582073", "29717793 49 18342173341598113839", "3004659 81 18341611507887958799", "312423 11 18271817795628110049", "335352 9 18334299782356107526", "3545911 37 18334577992097558205", "4073 2 17822294655993056675", "42630746 31 18334853935520323442", "474 4 18115876359368714268", "5104073 3 18411423877691236801", "5281201 14 18261392217435554460", "59755656 215 18260550052132928252", "6025842 7 18411419531532537774", "6327066 14 17828207919827733148", "7164475 11 18129107731883870696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1473, 10, -2 }, { 234, 10, -2 }, { 111, 10, -2 }, { 2494, 10, -2 }, { 11, 10, -2 }, { -33, 10, -2 }, { -205, 10, -2 }, { 52, 10, -1 }, { -337, 10, -2 }, { -11, 10, -2 }, { 5, 10, -1 }, { 14, 10, -2 }, { -148, 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 { 782912, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 32, 112, 25, 121, 127, 58, 93, 131, 54, 80, 90, 106, 88, 114, 16, 2, 101, 31, 137, 89, 56, 105, 24, 43, 83, 130, 17, 122, 132, 28, 117, 98, 139, 48, 116, 35, 100, 84, 134, 36, 22, 60, 72, 37, 99, 120, 39, 11, 50, 102, 104, 140, 33, 97, 66, 91, 86, 118, 94, 133, 77, 49, 18, 69, 64, 138, 59, 19, 42, 109, 57, 10, 20, 92, 41, 38, 103, 27, 81, 78, 7, 87, 40, 74, 129, 136, 3, 9, 85, 53, 44, 6, 14, 47, 95, 79, 21, 46, 26, 4, 13, 108, 82, 5, 124, 119, 115, 63, 107, 70, 71, 62, 8, 96, 111, 125, 12, 128, 29, 30, 67, 113, 51, 75, 110, 23, 73, 126, 135, 55, 15, 123, 52, 76, 68, 45, 65, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.43", "13 0.63", "14 0.09", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.98", "3 -0.9", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "9 0.28" } }, { 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 { 9, 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 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 5 6 7 8 10 hydrophobe", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }