PC-Compounds ::= { { id { id cid 57402720 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 20, 13, 21, 4, 8, 14, 16, 18, 7, 8, 10, 9, 14, 12, 15, 16, 11, 22, 13, 13, 23, 24, 17, 25, 26, 18, 27, 19, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, double, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -21728, 10, -4 }, { -4355, 10, -3 }, { -14227, 10, -4 }, { -1649, 10, -4 }, { 37534, 10, -4 }, { -5029, 10, -4 }, { 7775, 10, -4 }, { -1603, 10, -3 }, { 199, 10, -2 }, { -7049, 10, -4 }, { -19942, 10, -4 }, { -2883, 10, -3 }, { -30847, 10, -4 }, { 8998, 10, -4 }, { 25539, 10, -4 }, { 26228, 10, -4 }, { 37169, 10, -4 }, { 42724, 10, -4 }, { 55197, 10, -4 }, { -22216, 10, -4 }, { -49967, 10, -4 }, { 1277, 10, -4 }, { -3747, 10, -3 }, { 18614, 10, -4 }, { 2099, 10, -3 }, { 22337, 10, -4 }, { 4166, 10, -3 }, { 63321, 10, -4 }, { 58392, 10, -4 }, { 53531, 10, -4 }, { -2374, 10, -3 }, { -12786, 10, -4 }, { -30555, 10, -4 }, { -59972, 10, -4 }, { -50931, 10, -4 }, { -44389, 10, -4 } }, y { { -25575, 10, -4 }, { -8451, 10, -4 }, { 29044, 10, -4 }, { 34436, 10, -4 }, { -7377, 10, -4 }, { 7041, 10, -4 }, { 12576, 10, -4 }, { 15748, 10, -4 }, { 466, 10, -3 }, { -6843, 10, -4 }, { -12102, 10, -4 }, { 10268, 10, -4 }, { -353, 10, -3 }, { 26276, 10, -4 }, { 1474, 10, -4 }, { 35, 10, -4 }, { -6133, 10, -4 }, { -10275, 10, -4 }, { -18466, 10, -4 }, { -32778, 10, -4 }, { -10029, 10, -4 }, { -13806, 10, -4 }, { 16863, 10, -4 }, { 31299, 10, -4 }, { 4836, 10, -4 }, { 2167, 10, -4 }, { -8686, 10, -4 }, { -1294, 10, -3 }, { -20964, 10, -4 }, { -27835, 10, -4 }, { -43361, 10, -4 }, { -31691, 10, -4 }, { -29292, 10, -4 }, { -1409, 10, -3 }, { -361, 10, -4 }, { -17021, 10, -4 } }, z { { 1086, 10, -4 }, { -615, 10, -4 }, { -2039, 10, -4 }, { -2001, 10, -4 }, { -10892, 10, -4 }, { -429, 10, -4 }, { -393, 10, -4 }, { -128, 10, -3 }, { 45, 10, -3 }, { 359, 10, -4 }, { 307, 10, -4 }, { -1317, 10, -4 }, { -533, 10, -4 }, { -1193, 10, -4 }, { 12755, 10, -4 }, { -10975, 10, -4 }, { 13249, 10, -4 }, { 125, 10, -3 }, { 1406, 10, -4 }, { -11222, 10, -4 }, { 12027, 10, -4 }, { 1036, 10, -4 }, { -198, 10, -3 }, { -1218, 10, -4 }, { 22039, 10, -4 }, { -20891, 10, -4 }, { 22787, 10, -4 }, { 6232, 10, -4 }, { -8765, 10, -4 }, { 6816, 10, -4 }, { -8936, 10, -4 }, { -16672, 10, -4 }, { -17397, 10, -4 }, { 10305, 10, -4 }, { 17069, 10, -4 }, { 18335, 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 "036BE56000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905663, 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 { 30483, 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 { "10319926 262 18124288551746027754", "10616163 171 18265051341157895346", "11543360 7 15285643222105919121", "12236239 1 17676209027231873974", "12363563 72 18409733971168595428", "12403259 327 16343707676625476635", "12553582 1 18408598188589841314", "12633257 1 17632860840909171370", "12714826 92 17967803942881272261", "12788726 201 18335997393116477928", "13140716 1 18268711795596905363", "13862211 1 18411136953018471391", "13911987 19 14708077388356997862", "14863182 85 16677536165875481391", "15042514 8 18264493888324659089", "15442244 35 18268151044872227321", "15885798 251 18410014351145001513", "16752209 62 18189320304245621577", "16945 1 18410852148951359549", "17492 89 17979634859922285207", "17804303 29 18341611494992468440", "19141452 34 18130506418080245455", "19784866 135 18337951190876879074", "20028762 73 18129665322325190519", "20291156 8 18334574672082401226", "20600515 1 18201446890776129233", "20905425 154 18125160424899927374", "21029758 27 18260835907960521237", "21267235 1 18335428953973377850", "21634736 98 18187369852533581516", "22182313 1 18198351650165132351", "2297311 6 18339652144292612486", "23184049 29 18266173009983426452", "23366157 5 17899413378867410373", "23402539 116 18271798000287204373", "23557571 272 18343302531692666984", "23559900 14 18340198601861975208", "2748010 2 18337376236622403029", "3004659 81 17967533458878885142", "314173 41 18335708294367056082", "335352 9 18409729548175324157", "34934 24 18194967567596025948", "465052 167 18262252122108536987", "5104073 3 18411984654291284777", "559249 180 18043807585620546714", "56633871 153 18342744035325582115", "59755656 215 18193272984212618519", "602551 16 18340763724952661026", "7097593 13 18052539060785491529", "7364860 26 18124880311296084392", "77492 1 17459477645877135256", "7970288 3 18407760352161283859", "81228 2 18339933614436617048", "8863177 126 17606699164918647059", "9709674 26 18048595112350364459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 899, 10, -2 }, { 325, 10, -2 }, { 102, 10, -2 }, { 417, 10, -2 }, { 92, 10, -2 }, { 12, 10, -2 }, { -679, 10, -2 }, { 169, 10, -2 }, { -172, 10, -2 }, { -75, 10, -2 }, { 34, 10, -2 }, { -34, 10, -2 }, { -8, 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 { 890683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 22, 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 { 4, 3, 1, 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 { "24", "1 -0.36", "10 -0.15", "11 0.08", "12 -0.15", "13 0.08", "14 0.16", "15 -0.15", "16 0.16", "17 -0.15", "18 0.17", "19 0.14", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.31", "4 -0.31", "5 -0.62", "8 0.31" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "6 3 4 6 7 8 14 rings", "6 5 9 15 16 17 18 rings", "6 6 8 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }