PC-Compounds ::= { { id { id cid 58158564 }, 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 }, element { f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15 }, aid2 { 13, 4, 12, 16, 5, 6, 8, 9, 7, 10, 11, 17, 13, 18, 14, 19, 20, 21, 22, 12, 23, 16, 15, 15, 24, 25 }, order { single, single, double, triple, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 38525, 10, -4 }, { -12594, 10, -4 }, { -41285, 10, -4 }, { -417, 10, -3 }, { 9767, 10, -4 }, { -8252, 10, -4 }, { -21857, 10, -4 }, { 17585, 10, -4 }, { 15377, 10, -4 }, { 1352, 10, -4 }, { -30836, 10, -4 }, { -25743, 10, -4 }, { 31014, 10, -4 }, { 28805, 10, -4 }, { 36624, 10, -4 }, { -34312, 10, -4 }, { -25621, 10, -4 }, { 13366, 10, -4 }, { 9417, 10, -4 }, { 8465, 10, -4 }, { 6822, 10, -4 }, { -3779, 10, -4 }, { -41471, 10, -4 }, { 33175, 10, -4 }, { 47078, 10, -4 } }, y { { -8857, 10, -4 }, { -6675, 10, -4 }, { -24581, 10, -4 }, { 3894, 10, -4 }, { 372, 10, -4 }, { 1702, 10, -3 }, { 19456, 10, -4 }, { -2593, 10, -4 }, { -83, 10, -4 }, { 28418, 10, -4 }, { 8842, 10, -4 }, { -3918, 10, -4 }, { -6015, 10, -4 }, { -3502, 10, -4 }, { -647, 10, -3 }, { -15309, 10, -4 }, { 29552, 10, -4 }, { -2288, 10, -4 }, { 2195, 10, -4 }, { 27288, 10, -4 }, { 29126, 10, -4 }, { 37987, 10, -4 }, { 10651, 10, -4 }, { -3857, 10, -4 }, { -9133, 10, -4 } }, z { { 17917, 10, -4 }, { -1022, 10, -4 }, { -182, 10, -4 }, { -712, 10, -4 }, { -237, 10, -3 }, { 103, 10, -3 }, { 2553, 10, -4 }, { 8795, 10, -4 }, { -15133, 10, -4 }, { 1322, 10, -4 }, { 229, 10, -3 }, { 491, 10, -4 }, { 7198, 10, -4 }, { -16731, 10, -4 }, { -5566, 10, -4 }, { 119, 10, -4 }, { 3952, 10, -4 }, { 18812, 10, -4 }, { -23939, 10, -4 }, { 9568, 10, -4 }, { -8135, 10, -4 }, { 2792, 10, -4 }, { 3472, 10, -4 }, { -26668, 10, -4 }, { -6807, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03776DE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 417296, 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 { 20298, 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 { "10062212 137 17968094179628118595", "10989021 7 18269559501955819789", "11543360 7 16009031764937864775", "11578080 2 17605528081375731532", "11769659 78 18040429988514711354", "12236239 1 17822019661762987388", "12363563 72 18340771558714792839", "12553582 1 18338527438292193651", "13083527 12 17911779569117657197", "13140716 1 18341617053329113169", "13296908 3 17917715681824238302", "13538477 17 18189057507918215996", "14178342 30 18201447926253508003", "15219456 202 17274818009202093948", "15375462 189 18114475512603004761", "15669948 3 18262809466533271501", "16752209 62 18334286570546516491", "16945 1 18268154153964735197", "17844478 74 17418096481698193088", "18175812 5 17560799892480536644", "18186145 218 12613034967894685332", "18222031 100 18059014007499928959", "19049666 15 17271735974930002548", "200 152 17022902333004351702", "20279233 1 17632010845237248454", "20645477 70 18052535771263140375", "20671657 53 18262512719143219709", "20715346 28 17489587835626657036", "20871998 22 18271249442663780949", "21069387 34 16950563259737294970", "21452121 199 18196932382338047761", "21501925 9 18271239538358335617", "21639500 275 16154292596816287956", "21650355 55 18338786828145960049", "22112679 90 18041852696605857684", "232386 152 18335138687129676567", "23366157 5 18044098084155091997", "23402539 116 18409169892155792334", "23419403 2 17974534130637934685", "23526113 38 13551487972292743700", "23532345 42 18201438116305357254", "23557571 272 18059017176805978508", "23559900 14 18127979607521156830", "25 1 12252169741431852037", "2748010 2 18341886450615219973", "474 4 17387432335556665428", "57096353 35 17822308910651746174", "5902787 121 18411139164377703849", "6049 1 17417540120319529832", "633830 44 13470404521978262200", "6442390 28 17337055705916132073", "7364860 26 17984709084366515561", "7615 1 17894635824861522604", "77492 1 17749963167231431980", "81228 2 18128266583913617153", "90316 7 18263924337006822224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31204, 10, -2 }, { 687, 10, -2 }, { 222, 10, -2 }, { 118, 10, -2 }, { 11, 10, -2 }, { 91, 10, -2 }, { -4, 10, -2 }, { -429, 10, -2 }, { 65, 10, -2 }, { -25, 10, -1 }, { 13, 10, -2 }, { 16, 10, -1 }, { -23, 10, -2 }, { -27, 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 { 679553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1705, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.19", "10 0.14", "11 -0.15", "12 0.38", "13 0.19", "14 -0.15", "15 -0.15", "16 0.48", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "3 -0.56", "4 0.31", "6 -0.14", "7 -0.15", "8 -0.15", "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 { 1, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 4 6 7 11 12 rings", "6 5 8 9 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }