PC-Compounds ::= { { id { id cid 54716827 }, 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 { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 6, 14, 7, 13, 11, 25, 14, 6, 9, 11, 8, 8, 10, 16, 10, 17, 18, 12, 14, 19, 15, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -11791, 10, -4 }, { 32381, 10, -4 }, { -28385, 10, -4 }, { -32804, 10, -4 }, { -8801, 10, -4 }, { -3466, 10, -4 }, { 18987, 10, -4 }, { 1024, 10, -3 }, { 204, 10, -4 }, { 1398, 10, -3 }, { -23364, 10, -4 }, { -31073, 10, -4 }, { 37573, 10, -4 }, { -25547, 10, -4 }, { 51867, 10, -4 }, { 13653, 10, -4 }, { -3347, 10, -4 }, { 20756, 10, -4 }, { -41852, 10, -4 }, { 31901, 10, -4 }, { 37275, 10, -4 }, { 5802, 10, -3 }, { 52338, 10, -4 }, { 56208, 10, -4 }, { -38062, 10, -4 } }, y { { -15588, 10, -4 }, { 2247, 10, -4 }, { 22664, 10, -4 }, { -24484, 10, -4 }, { 8665, 10, -4 }, { -4188, 10, -4 }, { 4281, 10, -4 }, { -6523, 10, -4 }, { 19398, 10, -4 }, { 17213, 10, -4 }, { 9893, 10, -4 }, { -1023, 10, -4 }, { -10054, 10, -4 }, { -14605, 10, -4 }, { -7899, 10, -4 }, { -16753, 10, -4 }, { 29622, 10, -4 }, { 25712, 10, -4 }, { -229, 10, -4 }, { -13621, 10, -4 }, { -17606, 10, -4 }, { -4301, 10, -4 }, { -267, 10, -4 }, { -17175, 10, -4 }, { 22053, 10, -4 } }, z { { -1311, 10, -4 }, { -3761, 10, -4 }, { 2349, 10, -4 }, { 378, 10, -4 }, { -9, 10, -4 }, { -132, 10, -3 }, { -2536, 10, -4 }, { -2605, 10, -4 }, { 119, 10, -4 }, { -1155, 10, -4 }, { 1247, 10, -4 }, { 1383, 10, -4 }, { 1284, 10, -4 }, { 16, 10, -3 }, { 5778, 10, -4 }, { -3863, 10, -4 }, { 1175, 10, -4 }, { -1056, 10, -4 }, { 2374, 10, -4 }, { 9973, 10, -4 }, { -6647, 10, -4 }, { -2535, 10, -4 }, { 13616, 10, -4 }, { 9616, 10, -4 }, { 314, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E99B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 494016, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25398, 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 18260545593693156826", "10967382 1 18122910824056158773", "11132069 177 18340207380242072912", "11769659 78 18337390547099323262", "12032990 46 18411704309180719742", "12251169 10 18411141307445032825", "124424 183 18334572430030364463", "13140716 1 18341335560486834977", "13214271 11 18272927194307414340", "13380535 76 18270118990112664845", "14965852 173 18410857680763520841", "15196674 1 18410575131928863676", "15375462 189 18113617859326601586", "15442244 35 18409451401286688020", "16945 1 18341061730715265861", "17804303 29 18342179968447795160", "18186145 218 12468362349383784374", "19422 9 18260553342009116620", "200 152 18060127778461059399", "20281475 54 18334858316529240828", "20871998 184 18202566180685910838", "21267235 1 18409457981129249130", "21501502 16 18338244876219096397", "21501925 9 18339917233768531216", "2297311 6 18272380741945843174", "232386 152 18410298020929011470", "23366157 5 17969784271124944620", "23402539 116 18271235050513384461", "23463225 33 18409169913477537300", "23559900 14 18199188387462708262", "2748010 2 18341047535785172557", "5104073 3 18340491165568337352", "54173680 148 18410858763169073969", "5493415 88 18340767142997574761", "573450 72 18262228942043134610", "7364860 26 18125442162048932408", "76465 3 18269549610372213975", "8809292 202 18261960746810079299", "9709674 26 18200033932862482878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28522, 10, -2 }, { 723, 10, -2 }, { 223, 10, -2 }, { 64, 10, -2 }, { 759, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { -298, 10, -2 }, { 112, 10, -2 }, { -186, 10, -2 }, { 6, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 611832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.23", "10 -0.15", "11 0.05", "12 -0.14", "13 0.28", "14 0.71", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "25 0.45", "3 -0.53", "4 -0.57", "5 0.03", "6 0.08", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 5 6 11 12 14 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, 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 3 } } }