PC-Compounds ::= { { id { id cid 14994 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17 }, aid2 { 13, 29, 6, 6, 7, 7, 15, 16, 9, 10, 11, 12, 13, 14, 18, 19, 20, 21, 22, 23, 24, 25, 26, 15, 16, 27, 17, 17, 28 }, order { single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { -16808, 10, -4 }, { 22274, 10, -4 }, { 1053, 10, -4 }, { 20073, 10, -4 }, { 35331, 10, -4 }, { 10112, 10, -4 }, { 23331, 10, -4 }, { -24616, 10, -4 }, { -9895, 10, -4 }, { -25389, 10, -4 }, { -31685, 10, -4 }, { -32646, 10, -4 }, { -6939, 10, -4 }, { -288, 10, -4 }, { 647, 10, -3 }, { 13121, 10, -4 }, { 165, 10, -2 }, { -35899, 10, -4 }, { -20942, 10, -4 }, { -2107, 10, -3 }, { -26044, 10, -4 }, { -41646, 10, -4 }, { -33204, 10, -4 }, { -42781, 10, -4 }, { -27761, 10, -4 }, { -33733, 10, -4 }, { -2413, 10, -4 }, { 26965, 10, -4 }, { -13673, 10, -4 } }, y { { -1865, 10, -3 }, { -29852, 10, -4 }, { -35475, 10, -4 }, { 32153, 10, -4 }, { 16371, 10, -4 }, { -26808, 10, -4 }, { 20037, 10, -4 }, { 8626, 10, -4 }, { 4184, 10, -4 }, { 24047, 10, -4 }, { 3179, 10, -4 }, { 3664, 10, -4 }, { -922, 10, -3 }, { 14006, 10, -4 }, { -13061, 10, -4 }, { 10166, 10, -4 }, { -3367, 10, -4 }, { 27244, 10, -4 }, { 28521, 10, -4 }, { 28537, 10, -4 }, { 5672, 10, -4 }, { 7651, 10, -4 }, { -7645, 10, -4 }, { 7848, 10, -4 }, { 672, 10, -3 }, { -7212, 10, -4 }, { 24597, 10, -4 }, { -6328, 10, -4 }, { -26818, 10, -4 } }, z { { -37, 10, -4 }, { -47, 10, -4 }, { -47, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { -44, 10, -4 }, { -7, 10, -4 }, { -15, 10, -4 }, { -18, 10, -4 }, { -4, 10, -4 }, { 12586, 10, -4 }, { -12252, 10, -4 }, { -28, 10, -4 }, { -12, 10, -4 }, { -32, 10, -4 }, { -14, 10, -4 }, { -24, 10, -4 }, { 109, 10, -4 }, { 8969, 10, -4 }, { -9031, 10, -4 }, { 21655, 10, -4 }, { 13646, 10, -4 }, { 12507, 10, -4 }, { -12287, 10, -4 }, { -2158, 10, -3 }, { -12586, 10, -4 }, { -2, 10, -3 }, { -27, 10, -4 }, { -4216, 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 "00003A9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 736278, 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 { 45834, 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 18410295813062769492", "10967382 1 18338800000794611440", "12553582 1 17762338007346242991", "12759256 9 18267866073375672627", "13132413 78 17765152774113571924", "13140716 1 18338800125295812008", "13380535 76 18336538408355141136", "14614273 12 18189888902270805135", "14648413 74 18192152594738481401", "14790565 3 17833001816394340137", "14817 1 16327313030610550587", "15042514 8 17904202877503811418", "15309172 13 18266186200129004313", "15490181 7 18411429431104892783", "15490181 8 18410001144062485547", "16945 1 18410856529759712777", "17990270 104 18192991509177755497", "193761 8 18410856555492892103", "19591789 44 18266470990572495514", "20510252 161 17910114951225708656", "20645477 70 18262789680267616429", "21041028 32 17834973978933927377", "21160774 45 17832701649297555047", "21524375 3 18201157775094745092", "2334 1 18194401327612824420", "23402539 116 17695342968411090975", "23419403 2 17393092462185615906", "23552423 10 18268986501710256717", "23557571 272 17044594894504867356", "23598291 2 17915738678708854941", "2748010 2 18264778824944439254", "305870 269 18410575067594375792", "3071541 12 18267305335309264292", "3071541 158 17901391091063568660", "3091708 16 9334554098842165250", "31174 14 18192455003680802409", "34934 24 17545030503483629739", "352729 6 18194400224001505608", "43471831 8 18336825411092197762", "458136 41 18265359307033782977", "54173680 148 17617377728751855298", "7364860 26 18339079268084194464", "7832392 63 17836359350852893237", "81228 2 17402333066879333184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31054, 10, -2 }, { 468, 10, -2 }, { 373, 10, -2 }, { 78, 10, -2 }, { 182, 10, -2 }, { 36, 10, -2 }, { 1, 10, -2 }, { -113, 10, -2 }, { -4, 10, -2 }, { -345, 10, -2 }, { -1, 10, -2 }, { 69, 10, -2 }, { 5, 10, -2 }, { 1, 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 { 65703, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1758, 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 } } } } }, 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 -0.53", "13 0.08", "14 -0.15", "15 0.13", "16 0.13", "17 -0.15", "2 -0.52", "27 0.15", "28 0.15", "29 0.45", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 0.14", "9 -0.14" } }, { 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 { 3, 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 { "9", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "4 8 10 11 12 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 6 } } }