PC-Compounds ::= { { id { id cid 60012491 }, 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 }, element { s, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 2, 3, 4, 6, 26, 7, 8, 9, 10, 11, 12, 13, 10, 15, 11, 16, 17, 18, 19, 20, 21, 14, 22, 23, 24, 25 }, order { single, double, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 12, right 13, rtop 14, rbottom 22, parity same, type planar } }, 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 }, conformers { { x { { 30815, 10, -4 }, { 34019, 10, -4 }, { 35691, 10, -4 }, { 3544, 10, -3 }, { -14435, 10, -4 }, { 13396, 10, -4 }, { -28947, 10, -4 }, { -7473, 10, -4 }, { -7479, 10, -4 }, { 6442, 10, -4 }, { 6435, 10, -4 }, { -34948, 10, -4 }, { -36675, 10, -4 }, { -32282, 10, -4 }, { -12751, 10, -4 }, { -12761, 10, -4 }, { 11638, 10, -4 }, { 11638, 10, -4 }, { -31705, 10, -4 }, { -31804, 10, -4 }, { -45894, 10, -4 }, { -47484, 10, -4 }, { -36222, 10, -4 }, { -21424, 10, -4 }, { -36251, 10, -4 }, { 43589, 10, -4 } }, y { { 84, 10, -4 }, { 16116, 10, -4 }, { -5231, 10, -4 }, { -5434, 10, -4 }, { -3014, 10, -4 }, { -1107, 10, -4 }, { -3997, 10, -4 }, { -2528, 10, -4 }, { -2548, 10, -4 }, { -1574, 10, -4 }, { -1594, 10, -4 }, { -17943, 10, -4 }, { 7236, 10, -4 }, { 21535, 10, -4 }, { -2867, 10, -4 }, { -2904, 10, -4 }, { -113, 10, -3 }, { -1175, 10, -4 }, { -23411, 10, -4 }, { -23534, 10, -4 }, { -17639, 10, -4 }, { 5894, 10, -4 }, { 26586, 10, -4 }, { 2277, 10, -3 }, { 26603, 10, -4 }, { 1849, 10, -3 } }, z { { -9, 10, -4 }, { 6, 10, -4 }, { 12636, 10, -4 }, { -12648, 10, -4 }, { -14, 10, -4 }, { -6, 10, -4 }, { -19, 10, -4 }, { -12092, 10, -4 }, { 12068, 10, -4 }, { -12088, 10, -4 }, { 12073, 10, -4 }, { 119, 10, -4 }, { -17, 10, -4 }, { -9, 10, -4 }, { -21594, 10, -4 }, { 21567, 10, -4 }, { -21618, 10, -4 }, { 216, 10, -2 }, { 9036, 10, -4 }, { -8756, 10, -4 }, { 178, 10, -4 }, { 22, 10, -4 }, { 8865, 10, -4 }, { -25, 10, -4 }, { -886, 10, -3 }, { 44, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0393B7CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 307674, 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 { 35577, 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 { "10219947 1 15841554076073883594", "11132069 177 16153702158824232466", "11206711 2 15841560626009864793", "11543360 7 18341055223707729342", "12032990 46 16487264286860932198", "12138202 97 18059286574893464911", "124424 183 17775280521925181239", "12491281 212 18113625551496983881", "12932764 1 17749102279506992694", "13296908 3 17775571935287507286", "13675066 3 17846771910677802058", "13760787 5 15913334593234203606", "14144814 61 16515406282699743636", "14289901 80 18337670913921847746", "15309172 13 15936131850308166193", "15775835 57 17968660402626564233", "16945 1 18410012117788361703", "18186145 218 18114179731084923748", "19026448 4 18272373078790594758", "19026448 5 18260827107187312474", "19422 9 18040432191775080906", "200 152 16805609218005321707", "201361 129 18115024078626484385", "20279233 1 16702293559875954978", "20281475 54 16660365895816728794", "20645476 183 17560238166856383292", "20645477 56 18339088090606630877", "20645477 70 16486977245886012374", "22094290 60 18412828014559701663", "23402539 116 18334004008336145791", "23493267 7 18131074779655231347", "23557571 272 18202014213533694277", "23559900 14 18130510713205693254", "2748010 2 15552734460431720714", "3286 77 18114732819993822074", "57812782 119 18202844361491179371", "581208 293 16443338802011253170", "77492 1 17676206866420212435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27435, 10, -2 }, { 717, 10, -2 }, { 143, 10, -2 }, { 121, 10, -2 }, { 164, 10, -2 }, { 53, 10, -2 }, { 0, 10, 0 }, { 8, 10, -1 }, { 2, 10, -2 }, { -147, 10, -2 }, { 0, 10, 0 }, { 65, 10, -2 }, { -17, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 553054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 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 { "20", "1 1.49", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.29", "14 0.14", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.68", "22 0.15", "26 0.5", "3 -0.65", "4 -0.65", "5 0.03", "6 -0.01", "7 -0.17", "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 { 2, 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 { "7", "1 12 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }