PC-Compounds ::= { { id { id cid 70539366 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11 }, aid2 { 6, 12, 9, 19, 12, 20, 12, 6, 7, 10, 8, 11, 13, 9, 14, 11, 15, 16, 17, 18 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, 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 }, conformers { { x { { 14354, 10, -4 }, { -29696, 10, -4 }, { 35416, 10, -4 }, { 1987, 10, -3 }, { -2531, 10, -4 }, { 152, 10, -3 }, { -15711, 10, -4 }, { -761, 10, -3 }, { -2079, 10, -3 }, { 7101, 10, -4 }, { -24841, 10, -4 }, { 22919, 10, -4 }, { -19019, 10, -4 }, { -4402, 10, -4 }, { 14244, 10, -4 }, { 12571, 10, -4 }, { 1991, 10, -4 }, { -35093, 10, -4 }, { -252, 10, -2 }, { 41691, 10, -4 } }, y { { 2139, 10, -4 }, { 18227, 10, -4 }, { 7772, 10, -4 }, { 645, 10, -3 }, { -1314, 10, -3 }, { -286, 10, -4 }, { -1545, 10, -3 }, { 10255, 10, -4 }, { 7943, 10, -4 }, { -24542, 10, -4 }, { -4911, 10, -4 }, { 5542, 10, -4 }, { -25402, 10, -4 }, { 20253, 10, -4 }, { -23695, 10, -4 }, { -24753, 10, -4 }, { -34185, 10, -4 }, { -6772, 10, -4 }, { 26387, 10, -4 }, { 10189, 10, -4 } }, z { { 8429, 10, -4 }, { -66, 10, -4 }, { 2698, 10, -4 }, { -13895, 10, -4 }, { 951, 10, -4 }, { 4551, 10, -4 }, { -2991, 10, -4 }, { 4212, 10, -4 }, { 272, 10, -4 }, { 1253, 10, -4 }, { -3328, 10, -4 }, { -2085, 10, -4 }, { -5843, 10, -4 }, { 7035, 10, -4 }, { -6998, 10, -4 }, { 10738, 10, -4 }, { 3, 10, -2 }, { -6411, 10, -4 }, { 2726, 10, -4 }, { -4444, 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 "0434586600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 345265, 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 { 25428, 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 { "1 1 18266177227688985358", "11206711 2 18341320197810375085", "12138202 97 17989485246844457436", "12423570 1 12318641897994715171", "12716758 59 18341897441219875842", "13024252 1 11891595962643662347", "13380535 21 18340779130757654651", "14325111 11 18411135835841275072", "14614273 12 18334565841893514869", "14897335 6 18339353063981172253", "15775835 57 18408323267743715368", "16945 1 18340480175116401595", "19837323 101 18338244859081139443", "20201158 50 17632303423031460348", "20653085 51 18188507838130215972", "21028194 46 18333733524154339272", "21040471 1 18340761564072310707", "21501502 16 18340478951219657155", "22802520 49 18058469658659255558", "23402539 116 18198328748877277062", "23552423 10 18265046938600087123", "23559900 14 18202846544405424928", "241688 4 16252511588294839243", "2748010 2 18339645516984150719", "29004967 10 15913057559401389642", "305870 269 18334292024722277346", "3071541 158 17615409160361306639", "5084963 1 17987520471094621043", "528862 383 18118119178110163747", "7364860 26 18126845993294225222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22348, 10, -2 }, { 416, 10, -2 }, { 2, 10, 0 }, { 82, 10, -2 }, { 148, 10, -2 }, { 1, 10, 0 }, { 13, 10, -2 }, { -205, 10, -2 }, { 4, 10, -1 }, { -56, 10, -2 }, { -4, 10, -2 }, { 3, 10, -1 }, { -8, 10, -2 }, { -22, 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 { 46845, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1251, 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, 4, 5, 3, 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 { "17", "1 -0.23", "10 0.14", "11 -0.15", "12 0.87", "13 0.15", "14 0.15", "18 0.15", "19 0.45", "2 -0.53", "20 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { "5", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 12 anion", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 12, 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 } } }