PC-Compounds ::= { { id { id cid 5351448 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11 }, aid2 { 8, 9, 10, 12, 13, 16, 13, 17, 14, 18, 14, 10, 13, 11, 14, 12, 12, 15 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, double, 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 }, conformers { { x { { 3313, 10, -4 }, { -23972, 10, -4 }, { -2964, 10, -4 }, { -17452, 10, -4 }, { -32935, 10, -4 }, { 26685, 10, -4 }, { 37407, 10, -4 }, { -9765, 10, -4 }, { 13668, 10, -4 }, { -12766, 10, -4 }, { 12464, 10, -4 }, { -1003, 10, -4 }, { -19924, 10, -4 }, { 27244, 10, -4 }, { 20871, 10, -4 }, { -26093, 10, -4 }, { -3866, 10, -3 }, { 35616, 10, -4 } }, y { { 9252, 10, -4 }, { -14578, 10, -4 }, { -31076, 10, -4 }, { 27033, 10, -4 }, { 8966, 10, -4 }, { 19168, 10, -4 }, { -1033, 10, -4 }, { 4777, 10, -4 }, { 198, 10, -4 }, { -9729, 10, -4 }, { -13122, 10, -4 }, { -19023, 10, -4 }, { 13483, 10, -4 }, { 5684, 10, -4 }, { -1996, 10, -3 }, { 31487, 10, -4 }, { 16822, 10, -4 }, { 23229, 10, -4 } }, z { { -4, 10, -4 }, { 4, 10, -4 }, { -9, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 8, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051A81800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 260118, 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 { 5086, 10, -2 } }, { 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 18266458694070363318", "10608611 8 18342174531293732480", "10967382 1 17618222801947664357", "13380535 76 18337951195045440251", "14325111 11 18410855490530711872", "14648413 74 17688594857846008505", "15775835 57 18333454218442120088", "16945 1 18194401087342705607", "17990270 104 17761491387851034875", "193761 8 18194683661799674855", "20510252 161 18270964651692866784", "20871998 184 18055642960166868727", "21501502 16 18338511920263882987", "21524375 3 18411135788353911650", "2334 1 18410574019521745509", "23402539 116 18199176468084612119", "23463225 33 18262233309893018594", "23526114 1 17762619486422300532", "23552423 10 17979353062790443309", "23559900 14 18272093791186581868", "241688 4 16466145610570404899", "2748010 2 18410300185318494695", "305870 269 18191865617755326306", "3071541 12 17835806291971504966", "528886 8 18410849936805500560", "6333449 129 18411417344956151941", "7364860 26 17980762640628534439", "81228 2 18051121785559397955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24703, 10, -2 }, { 445, 10, -2 }, { 274, 10, -2 }, { 56, 10, -2 }, { 174, 10, -2 }, { 74, 10, -2 }, { 0, 10, 0 }, { -206, 10, -2 }, { 0, 10, 0 }, { -92, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 2, 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 { 52646, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 134, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, 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 { "18", "1 -0.15", "10 0.56", "11 -0.14", "12 0.56", "13 0.15", "14 0.71", "15 0.15", "16 0.45", "17 0.45", "18 0.5", "2 -0.57", "3 -0.57", "4 -0.53", "5 -0.53", "6 -0.65", "7 -0.57", "8 0.09", "9 0.09" } }, { 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 { 12, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 4 5 13 anion", "3 6 7 14 anion", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } } }