PC-Compounds ::= { { id { id cid 5280673 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 12, 12, 13 }, aid2 { 10, 19, 11, 20, 10, 11, 13, 8, 15, 16, 8, 9, 10, 11, 12, 14, 13, 17, 18 }, order { single, single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 10, right 8, rtop 6, rbottom 11, parity same, type planar }, planar { left 9, ltop 7, lbottom 14, right 12, rtop 13, rbottom 17, parity same, 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 }, conformers { { x { { -11694, 10, -4 }, { 28143, 10, -4 }, { -14373, 10, -4 }, { 30356, 10, -4 }, { -37611, 10, -4 }, { 1913, 10, -3 }, { 131, 10, -3 }, { 14344, 10, -4 }, { -3097, 10, -4 }, { -9054, 10, -4 }, { 2503, 10, -3 }, { -1586, 10, -3 }, { -26626, 10, -4 }, { 449, 10, -3 }, { 12736, 10, -4 }, { 29119, 10, -4 }, { -18556, 10, -4 }, { -26373, 10, -4 }, { -18425, 10, -4 }, { 35158, 10, -4 } }, y { { -1609, 10, -3 }, { 9465, 10, -4 }, { -16384, 10, -4 }, { 9651, 10, -4 }, { 8942, 10, -4 }, { -17888, 10, -4 }, { -1415, 10, -4 }, { -5091, 10, -4 }, { 12487, 10, -4 }, { -12049, 10, -4 }, { 5367, 10, -4 }, { 16555, 10, -4 }, { 6452, 10, -4 }, { 20264, 10, -4 }, { -25718, 10, -4 }, { -19513, 10, -4 }, { 27042, 10, -4 }, { -1467, 10, -4 }, { -23225, 10, -4 }, { 16322, 10, -4 } }, z { { -12582, 10, -4 }, { 12338, 10, -4 }, { 10151, 10, -4 }, { -10314, 10, -4 }, { 348, 10, -3 }, { 1409, 10, -4 }, { -183, 10, -4 }, { 357, 10, -4 }, { -1306, 10, -4 }, { 61, 10, -4 }, { -203, 10, -4 }, { -187, 10, -3 }, { -1338, 10, -4 }, { -1453, 10, -4 }, { 1874, 10, -4 }, { 1741, 10, -4 }, { -2042, 10, -4 }, { -8791, 10, -4 }, { -1284, 10, -3 }, { 12318, 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 "005093A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 604032, 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 { 45783, 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 { "12491281 212 18131358479456532905", "12932764 1 17987805240643758274", "13380535 21 18410023129989686530", "13380535 76 18408884018837359466", "13538477 17 17894914061358856896", "13764800 53 18336554901066650217", "14325111 11 18337391526642289861", "15775835 57 18341896264172132753", "16945 1 18408039632477517661", "18186145 218 17774720866301704217", "20525323 117 18266447883769502458", "20653085 51 16056889004816026521", "20871998 184 18270407208161877303", "21028194 46 18268709420137034061", "21040471 1 18338232670127580988", "21501502 16 18411693283809987662", "23552423 10 18260545602357080582", "2748010 2 18409456868648291007", "449060 62 18338242552989896817", "5084963 1 18120374259157420209", "6333449 129 18200584903824723389", "7364860 26 18200027327297700790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23321, 10, -2 }, { 467, 10, -2 }, { 187, 10, -2 }, { 91, 10, -2 }, { 3, 10, -1 }, { 49, 10, -2 }, { -2, 10, -2 }, { -176, 10, -2 }, { 33, 10, -2 }, { 26, 10, -2 }, { -4, 10, -2 }, { -23, 10, -2 }, { 9, 10, -2 }, { -3, 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 { 47346, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1339, 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, 2, 3, 5, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.65", "10 0.71", "11 0.71", "12 -0.14", "13 0.5", "14 0.15", "15 0.4", "16 0.4", "17 0.15", "18 0.06", "19 0.5", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.9", "7 0.01", "8 0.11", "9 -0.15" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 1 3 10 anion", "3 2 4 11 anion" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }