PC-Compounds ::= { { id { id cid 5848286 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 17, 18, 9, 9, 10, 10, 11, 18, 25, 17, 18, 26, 12, 16, 12, 14, 17, 15, 16, 19, 15, 23, 24, 20, 21, 27, 22, 28, 22, 29, 30 }, order { double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 11, lbottom 23, right 15, rtop 24, rbottom 13, parity opposite, 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, 27, 28, 29, 30 }, conformers { { x { { -46927, 10, -4 }, { -32576, 10, -4 }, { -9601, 10, -4 }, { -30612, 10, -4 }, { 37334, 10, -4 }, { 16248, 10, -4 }, { -17528, 10, -4 }, { -39933, 10, -4 }, { -21253, 10, -4 }, { 28342, 10, -4 }, { -14407, 10, -4 }, { -24136, 10, -4 }, { 22577, 10, -4 }, { -585, 10, -4 }, { 8237, 10, -4 }, { 31994, 10, -4 }, { -38039, 10, -4 }, { -30161, 10, -4 }, { 26343, 10, -4 }, { 45473, 10, -4 }, { 39822, 10, -4 }, { 49388, 10, -4 }, { 2408, 10, -4 }, { 4945, 10, -4 }, { -10068, 10, -4 }, { -49302, 10, -4 }, { 19024, 10, -4 }, { 53242, 10, -4 }, { 42871, 10, -4 }, { 59881, 10, -4 } }, y { { -11083, 10, -4 }, { 32546, 10, -4 }, { -24229, 10, -4 }, { -2867, 10, -3 }, { 2731, 10, -3 }, { 21703, 10, -4 }, { 15403, 10, -4 }, { 10827, 10, -4 }, { -20911, 10, -4 }, { 18666, 10, -4 }, { 1939, 10, -4 }, { -6971, 10, -4 }, { -5197, 10, -4 }, { -1008, 10, -4 }, { -2141, 10, -4 }, { 4906, 10, -4 }, { -2922, 10, -4 }, { 20468, 10, -4 }, { -18554, 10, -4 }, { 1588, 10, -4 }, { -21871, 10, -4 }, { -11799, 10, -4 }, { -1724, 10, -4 }, { -1185, 10, -4 }, { 22051, 10, -4 }, { 14188, 10, -4 }, { -26523, 10, -4 }, { 9122, 10, -4 }, { -32295, 10, -4 }, { -14389, 10, -4 } }, z { { -4243, 10, -4 }, { 197, 10, -4 }, { 386, 10, -3 }, { -1032, 10, -4 }, { 303, 10, -4 }, { -2118, 10, -4 }, { 3144, 10, -4 }, { -2074, 10, -4 }, { 1308, 10, -4 }, { -882, 10, -4 }, { 3485, 10, -4 }, { 1036, 10, -4 }, { -2089, 10, -4 }, { 6543, 10, -4 }, { -3573, 10, -4 }, { -824, 10, -4 }, { -2009, 10, -4 }, { 412, 10, -4 }, { -2008, 10, -4 }, { 552, 10, -4 }, { -633, 10, -4 }, { 648, 10, -4 }, { 16947, 10, -4 }, { -13912, 10, -4 }, { 5021, 10, -4 }, { -4112, 10, -4 }, { -3021, 10, -4 }, { 1575, 10, -4 }, { -565, 10, -4 }, { 1717, 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 "00593CDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 891188, 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 { 61129, 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 { "10608611 8 18411138060613306784", "10616163 171 18341334478197339206", "11370993 70 18411697669029697134", "11405975 8 18409450280205070730", "12107183 9 17832139429462337138", "12173636 292 18410008832328206775", "12403260 363 18411412895454474863", "12633257 1 18269564853052768344", "13167823 11 18410009910091048378", "13583140 156 17774429594715250280", "14866123 147 16901877714115330138", "15042514 8 18336835281686887707", "15196674 1 18411138004931810116", "15256400 18 18410855421674065628", "15420108 30 14891595439022969352", "15442244 35 18410012096434747088", "17492 89 18337955692040359666", "200 152 18131911563500887850", "20645477 70 18341897411329418646", "21065198 57 18410856542824073174", "21267235 1 18410865355817630066", "221490 88 18337679719121963890", "22393880 68 18341062903774101052", "23227448 37 18412544284519569007", "23402539 116 18341324479407491893", "23557571 272 18131074809572315564", "23558518 356 18260556661654924131", "23559900 14 18342452626083539594", "335352 9 18266179418317336004", "350125 39 18338521842012902737", "351380 180 18411697673255767927", "3545911 37 18411983576607420304", "4214541 1 18410855425768423438", "474 4 17531814678924184588", "5104073 3 18411139147023625808", "559249 180 18265329500256453170", "58051976 100 18410294709335464646", "67856867 119 18337948008686186928", "69090 78 18409729530283428027", "77779 3 18411138009078785574", "9709674 26 18341619191521544230", "9981440 41 17612878510197440128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39761, 10, -2 }, { 997, 10, -2 }, { 319, 10, -2 }, { 64, 10, -2 }, { 189, 10, -2 }, { 77, 10, -2 }, { 2, 10, -2 }, { -34, 10, -2 }, { -62, 10, -2 }, { -96, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { -4, 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 { 867879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2124, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 6, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.91", "11 0.11", "12 0.22", "13 0.03", "14 -0.15", "15 -0.18", "16 0.13", "17 0.62", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.54", "8 -0.49", "9 0.84" } }, { 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 { 4, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 13 16 19 20 21 22 rings", "6 7 8 11 12 17 18 rings" } } }, count { heavy-atom 22, 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 6 } } }