PC-Compounds ::= { { id { id cid 64791 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { br, s, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 6, 3, 4, 6, 7, 9, 9, 8, 10, 9, 11, 12, 14, 13, 15, 13, 16, 17 }, order { single, double, double, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -34863, 10, -4 }, { -10826, 10, -4 }, { -13255, 10, -4 }, { -13232, 10, -4 }, { -9348, 10, -4 }, { -16884, 10, -4 }, { 556, 10, -3 }, { 6019, 10, -4 }, { -7294, 10, -4 }, { 16907, 10, -4 }, { 18179, 10, -4 }, { 29201, 10, -4 }, { 29836, 10, -4 }, { 16403, 10, -4 }, { 18789, 10, -4 }, { 38416, 10, -4 }, { 39536, 10, -4 } }, y { { -6521, 10, -4 }, { 12415, 10, -4 }, { 18815, 10, -4 }, { 1884, 10, -3 }, { -2602, 10, -3 }, { -3472, 10, -4 }, { 6377, 10, -4 }, { -7592, 10, -4 }, { -14017, 10, -4 }, { 14217, 10, -4 }, { -14193, 10, -4 }, { 7609, 10, -4 }, { -6457, 10, -4 }, { 25041, 10, -4 }, { -25021, 10, -4 }, { 13372, 10, -4 }, { -11361, 10, -4 } }, z { { -32, 10, -4 }, { 7, 10, -4 }, { -12737, 10, -4 }, { 12743, 10, -4 }, { 2, 10, -4 }, { 25, 10, -4 }, { -1, 10, -4 }, { 6, 10, -4 }, { 14, 10, -4 }, { -12, 10, -4 }, { 5, 10, -4 }, { -16, 10, -4 }, { -5, 10, -4 }, { -19, 10, -4 }, { 11, 10, -4 }, { -25, 10, -4 }, { -6, 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 "0000FD1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22837, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25456, 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 { "10967382 1 18338797934851980070", "11132069 177 18342169024607413483", "11206711 2 18336266743089061726", "12382932 28 18197216068864051146", "12423570 1 15306988380643586845", "12524768 44 18339367473269714606", "14614273 12 18335131029488142972", "14617773 55 17988649562468165329", "15775835 57 18189060802189754516", "16945 1 18338517542328327808", "17844478 74 18186524319259014639", "193761 8 17906453225581516615", "20510252 161 18272932704497553016", "20588541 1 18339080517977862303", "21040471 1 18338797806435438880", "21501502 16 18339085891108433240", "2334 1 17834396000821215794", "23402539 116 18271232889485477503", "23552423 10 18116995700780997830", "23559900 14 18199761246322588686", "2748010 2 18194118517122986870", "353137 74 18336256899082054139", "5084963 1 18335702710972783840", "5255222 1 18339071700510249904", "528886 8 18267017443646099810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25474, 10, -2 }, { 442, 10, -2 }, { 225, 10, -2 }, { 8, 10, -1 }, { 41, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { 52, 10, -2 }, { -1, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 }, { 25, 10, -2 }, { -36, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 526124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1496, 10, -1 } } } } }, 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 } } } } }, 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 0.09", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 1.45", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.46", "7 -0.01", "8 0.09", "9 0.72" } }, { 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, -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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 6 7 8 9 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 1 } } }