PC-Compounds ::= { { id { id cid 123207 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, 9, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 15 }, aid2 { 10, 23, 6, 6, 7, 7, 12, 13, 9, 10, 11, 15, 16, 17, 12, 13, 18, 14, 14, 19, 20, 21, 22 }, order { single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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, 21, 22, 23 }, conformers { { x { { 25494, 10, -4 }, { 14861, 10, -4 }, { 30659, 10, -4 }, { -37003, 10, -4 }, { -31352, 10, -4 }, { 18582, 10, -4 }, { -28353, 10, -4 }, { 2482, 10, -4 }, { 617, 10, -3 }, { 12325, 10, -4 }, { -10996, 10, -4 }, { 869, 10, -3 }, { -14631, 10, -4 }, { -4788, 10, -4 }, { 7859, 10, -4 }, { -1717, 10, -4 }, { 15139, 10, -4 }, { -18504, 10, -4 }, { -7655, 10, -4 }, { 15836, 10, -4 }, { 10397, 10, -4 }, { -1372, 10, -4 }, { 26698, 10, -4 } }, y { { 8631, 10, -4 }, { -30344, 10, -4 }, { -15165, 10, -4 }, { 3469, 10, -4 }, { -17671, 10, -4 }, { -18458, 10, -4 }, { -5573, 10, -4 }, { 14938, 10, -4 }, { 29315, 10, -4 }, { 5096, 10, -4 }, { 11403, 10, -4 }, { -8281, 10, -4 }, { -1975, 10, -4 }, { -11818, 10, -4 }, { 36432, 10, -4 }, { 34439, 10, -4 }, { 30536, 10, -4 }, { 19242, 10, -4 }, { -22239, 10, -4 }, { 31897, 10, -4 }, { 46955, 10, -4 }, { 36042, 10, -4 }, { 1796, 10, -3 } }, z { { 2373, 10, -4 }, { -2115, 10, -4 }, { -158, 10, -4 }, { 642, 10, -4 }, { -1588, 10, -4 }, { -738, 10, -4 }, { -192, 10, -4 }, { 2638, 10, -4 }, { 429, 10, -3 }, { 1737, 10, -4 }, { 1999, 10, -4 }, { 197, 10, -4 }, { 458, 10, -4 }, { -443, 10, -4 }, { -9101, 10, -4 }, { 9964, 10, -4 }, { 1047, 10, -3 }, { 2697, 10, -4 }, { -1644, 10, -4 }, { -15076, 10, -4 }, { -7481, 10, -4 }, { -14986, 10, -4 }, { 26, 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 "0001E14700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 481815, 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 { 45831, 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 18122905596954573437", "10967382 1 18411699876505321491", "13140716 1 17907014332724735233", "13380535 76 17689428708207916073", "13380536 305 18122352538368967484", "14648413 74 18335421335065092897", "14817 1 7834734953210978080", "15490181 8 17906443681947913650", "16945 1 18338519762852871657", "17990270 104 18337668715188735891", "193761 8 18051411760571838256", "19591789 44 17617390918527849522", "20645476 183 17251181004407427092", "20645477 70 18119799455854229015", "20871998 184 17698154058855414342", "21524375 3 17539962201524902993", "2334 1 18411699850772518937", "23526114 1 18411135844225461894", "23530152 11 17690843784073209143", "23552423 10 18268431407288813021", "241688 4 18266742372323105552", "2748010 2 18339916009291590108", "3071541 12 18339086015610094545", "3071541 158 18335137596350830677", "352729 6 17402327569247380040", "458136 41 17832447640652546153", "7364860 26 18340486789149766089", "81228 2 17977955583137078441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26938, 10, -2 }, { 406, 10, -2 }, { 371, 10, -2 }, { 67, 10, -2 }, { 389, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 1, 10, -1 }, { 12, 10, -2 }, { -302, 10, -2 }, { 61, 10, -2 }, { -15, 10, -2 }, { 28, 10, -2 }, { -24, 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 { 568, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1521, 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", "10 0.08", "11 -0.15", "12 0.13", "13 0.13", "14 -0.15", "18 0.15", "19 0.15", "2 -0.52", "23 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 15 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 15, 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 } } }