PC-Compounds ::= { { id { id cid 2460667 }, 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 }, element { cl, cl, cl, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 10, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 15, 18, 22, 11, 12, 14, 7, 10, 14, 19, 9, 11, 12, 11, 23, 24, 13, 16, 17, 15, 18, 20, 25, 21, 26, 19, 27, 22, 28, 22, 29 }, order { single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -35217, 10, -4 }, { -55722, 10, -4 }, { 65172, 10, -4 }, { 5973, 10, -4 }, { -17598, 10, -4 }, { -25529, 10, -4 }, { -34135, 10, -4 }, { -234, 10, -4 }, { 12446, 10, -4 }, { -15979, 10, -4 }, { -3358, 10, -4 }, { 15666, 10, -4 }, { 27589, 10, -4 }, { -25367, 10, -4 }, { -35321, 10, -4 }, { 28782, 10, -4 }, { 38135, 10, -4 }, { -43739, 10, -4 }, { -42537, 10, -4 }, { 40382, 10, -4 }, { 49733, 10, -4 }, { 50858, 10, -4 }, { -13842, 10, -4 }, { -20373, 10, -4 }, { 20836, 10, -4 }, { 37487, 10, -4 }, { -49533, 10, -4 }, { 41123, 10, -4 }, { 57818, 10, -4 } }, y { { -31163, 10, -4 }, { -15032, 10, -4 }, { -2101, 10, -3 }, { 7519, 10, -4 }, { -12145, 10, -4 }, { 7556, 10, -4 }, { 14097, 10, -4 }, { 26312, 10, -4 }, { 22982, 10, -4 }, { 15489, 10, -4 }, { 17045, 10, -4 }, { 11955, 10, -4 }, { 401, 10, -3 }, { -6259, 10, -4 }, { -14026, 10, -4 }, { -7539, 10, -4 }, { 7744, 10, -4 }, { -7699, 10, -4 }, { 6894, 10, -4 }, { -15263, 10, -4 }, { 19, 10, -4 }, { -11485, 10, -4 }, { 10745, 10, -4 }, { 25319, 10, -4 }, { -10813, 10, -4 }, { 16672, 10, -4 }, { 12064, 10, -4 }, { -24204, 10, -4 }, { 3085, 10, -4 } }, z { { 211, 10, -3 }, { -17849, 10, -4 }, { -305, 10, -3 }, { 7937, 10, -4 }, { 15556, 10, -4 }, { 6334, 10, -4 }, { -2019, 10, -4 }, { -2493, 10, -4 }, { -6878, 10, -4 }, { 13899, 10, -4 }, { 5975, 10, -4 }, { -528, 10, -4 }, { -1139, 10, -4 }, { 8026, 10, -4 }, { 95, 10, -4 }, { 6664, 10, -4 }, { -9542, 10, -4 }, { -8068, 10, -4 }, { -8644, 10, -4 }, { 6073, 10, -4 }, { -10134, 10, -4 }, { -2326, 10, -4 }, { 23541, 10, -4 }, { 15928, 10, -4 }, { 13326, 10, -4 }, { -15719, 10, -4 }, { -15419, 10, -4 }, { 12212, 10, -4 }, { -16722, 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 "00258BFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435997, 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 { 25373, 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 { "105312 117 14273743953617263970", "11046707 91 18272374148469657536", "11393246 34 17915747462355345158", "12363563 72 17846223292872050457", "12553582 1 18259992548008257928", "12555020 224 18408035217715413087", "12596602 18 13326566333286071406", "12788726 201 18117835491273190992", "12954195 1 18342164541838222709", "14251764 75 10738100457365449703", "14848178 5 18273213084526517846", "14931854 50 18261100864493434127", "15163728 17 15286737133745467351", "15183329 4 17749664112874535535", "15188451 53 16773789307956948191", "15342168 16 11386629811970769369", "15352361 1 18411420622164080214", "15880784 105 17775565330155190706", "17349148 13 18131636698663371391", "17492 89 18194119848642528411", "17857418 61 18262238803652114442", "1798214 20 18410571803392499844", "18222031 100 18131350825851237116", "193927 3 18059867185119378574", "19784866 240 18059856203547340095", "200 152 18114751443151651288", "20645477 56 12252195064511855448", "20739085 24 12247691474064880152", "20775438 99 17335028627587237719", "20871999 31 18114180826270110945", "21250096 35 18342738537270785112", "21756936 100 8358247134331149760", "21864079 5 8862681070063139827", "221357 26 18260542364283776119", "221490 88 18190749836606888409", "22393880 68 18113612404507086770", "23379529 103 18194686101483913635", "23402539 116 18334861567824810472", "23403322 49 18341896316012180321", "23559900 14 18341322374948032752", "25122255 55 17845942844440120350", "270888 7 11386356029048767439", "27216 239 9655584002462682265", "3004659 81 18114178618983799498", "312425 83 17096085934286369319", "339767 52 18411974780583346618", "392239 28 11815318469106869805", "4280585 95 18260260842136362656", "44062 13 18410008875447165359", "46194498 28 16734685292726126901", "474144 1 17605249848972917459", "4921388 177 16371018446158437907", "5104073 3 17917999394568711600", "559249 180 18343019948418981293", "5718773 13 17917419969511457639", "7495541 125 17775563114458442112", "76465 3 18130785672210392577", "7808743 9 8070021164446469174", "7970288 3 18272929444538812838", "960060 61 18186521025056119692", "9709674 26 18045220689789564779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4267, 10, -1 }, { 1361, 10, -2 }, { 279, 10, -2 }, { 126, 10, -2 }, { 809, 10, -2 }, { 37, 10, -2 }, { 5, 10, -2 }, { 1033, 10, -2 }, { 512, 10, -2 }, { -91, 10, -2 }, { -7, 10, -2 }, { -92, 10, -2 }, { 11, 10, -2 }, { -76, 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 { 903345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2421, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 42, 5, 34, 39, 37, 35, 14, 45, 32, 16, 18, 31, 23, 33, 40, 8, 30, 21, 19, 3, 27, 12, 7, 11, 6, 29, 28, 36, 22, 38, 41, 24, 44, 25, 10, 2, 26, 9, 4, 43, 20, 15, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.14", "10 0.48", "11 0.3", "12 0.43", "13 0.05", "14 0.62", "15 0.15", "16 -0.15", "17 -0.15", "18 0.15", "19 0.38", "2 -0.14", "20 -0.15", "21 -0.15", "22 0.18", "25 0.15", "26 0.15", "27 0.06", "28 0.15", "29 0.15", "3 -0.18", "4 -0.28", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.34", "9 -0.34" } }, { 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 { "5", "1 5 acceptor", "1 7 acceptor", "5 4 8 9 11 12 rings", "6 13 16 17 20 21 22 rings", "6 6 7 14 15 18 19 rings" } } }, count { heavy-atom 22, 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 1 } } }