PC-Compounds ::= { { id { id cid 4763 }, 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, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 9, 10, 14, 9, 14, 23, 10, 14, 24, 7, 8, 9, 10, 11, 18, 19, 12, 13, 20, 21, 22, 15, 25, 16, 26, 17, 27, 17, 28, 29 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 5748, 10, -4 }, { 5804, 10, -4 }, { 34088, 10, -4 }, { 1949, 10, -3 }, { 19538, 10, -4 }, { 2257, 10, -4 }, { 1297, 10, -4 }, { -11643, 10, -4 }, { 9247, 10, -4 }, { 9283, 10, -4 }, { 15044, 10, -4 }, { -13401, 10, -4 }, { -22575, 10, -4 }, { 24938, 10, -4 }, { -26301, 10, -4 }, { -35475, 10, -4 }, { -37337, 10, -4 }, { -3795, 10, -4 }, { -3914, 10, -4 }, { 21124, 10, -4 }, { 20642, 10, -4 }, { 14054, 10, -4 }, { 2373, 10, -3 }, { 23809, 10, -4 }, { -4965, 10, -4 }, { -22124, 10, -4 }, { -27753, 10, -4 }, { -44082, 10, -4 }, { -47382, 10, -4 } }, y { { -7675, 10, -4 }, { -5584, 10, -4 }, { 20226, 10, -4 }, { 6435, 10, -4 }, { 7435, 10, -4 }, { -6356, 10, -4 }, { -21663, 10, -4 }, { -646, 10, -4 }, { -2821, 10, -4 }, { -1696, 10, -4 }, { -27996, 10, -4 }, { 13134, 10, -4 }, { -9212, 10, -4 }, { 1198, 10, -3 }, { 18435, 10, -4 }, { -3909, 10, -4 }, { 9915, 10, -4 }, { -2514, 10, -3 }, { -25901, 10, -4 }, { -24907, 10, -4 }, { -25827, 10, -4 }, { -38896, 10, -4 }, { 9262, 10, -4 }, { 11006, 10, -4 }, { 19965, 10, -4 }, { -20025, 10, -4 }, { 29198, 10, -4 }, { -10529, 10, -4 }, { 14042, 10, -4 } }, z { { 23648, 10, -4 }, { -24243, 10, -4 }, { 907, 10, -4 }, { 12016, 10, -4 }, { -11394, 10, -4 }, { -289, 10, -4 }, { -955, 10, -4 }, { -62, 10, -4 }, { 12868, 10, -4 }, { -13074, 10, -4 }, { -877, 10, -4 }, { -217, 10, -4 }, { 295, 10, -4 }, { 536, 10, -4 }, { -9, 10, -4 }, { 501, 10, -4 }, { 349, 10, -4 }, { -10048, 10, -4 }, { 7739, 10, -4 }, { -9435, 10, -4 }, { 8269, 10, -4 }, { -1462, 10, -4 }, { 20808, 10, -4 }, { -19897, 10, -4 }, { -463, 10, -4 }, { 405, 10, -4 }, { -118, 10, -4 }, { 774, 10, -4 }, { 511, 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 "0000129B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 539097, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40638, 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 { "107287 299 17632297873976009325", "10863032 1 18412265051383761814", "10922049 32 18411422851457614288", "10948715 1 18339080501030036712", "11578080 2 16446146774341020822", "12326174 3 16916495939822409743", "12423570 1 14499845368415962278", "12491281 212 18189056567510119832", "13132413 78 17622163468933416490", "13134695 92 16983749681527045115", "14648413 74 18193840336422979083", "14787075 74 17029379792216206403", "14817 1 8463916077064642058", "15557651 10 17559947882463891698", "15775835 57 18187363263537109617", "16945 1 18194683893511241277", "18186145 218 17916886684590706764", "20511035 2 17699825359663812399", "21069387 34 11747500617723026401", "21501502 16 18200591385341764691", "21524375 3 18187363289538885536", "23402539 116 18198053883776100652", "23419403 2 12909503882016243814", "23559900 14 18195799679218767531", "25 1 16916798408482997897", "2748010 2 18263090933442215607", "305870 269 18409166606152343702", "430814 3 18336534010588347856", "7364860 26 18267304239992318591", "81228 2 17122237955665860762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32228, 10, -2 }, { 483, 10, -2 }, { 223, 10, -2 }, { 146, 10, -2 }, { 326, 10, -2 }, { 7, 10, -1 }, { -3, 10, -2 }, { -235, 10, -2 }, { 11, 10, -2 }, { -121, 10, -2 }, { -1, 10, -2 }, { -85, 10, -2 }, { 23, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 697288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1754, 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 "2012.02.08" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 -0.57", "10 0.57", "12 -0.15", "13 -0.15", "14 0.69", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.49", "5 -0.49", "6 0.27", "8 -0.14", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 9 10 14 rings", "6 8 12 13 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 5 } } }