PC-Compounds ::= { { id { id cid 59723671 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17 }, aid2 { 16, 9, 10, 9, 11, 19, 10, 11, 20, 8, 9, 10, 8, 12, 13, 18, 17, 14, 21, 15, 22, 16, 23, 16, 24, 25, 26 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 24, 25, 26 }, conformers { { x { { 55227, 10, -4 }, { 59, 10, -4 }, { -256, 10, -2 }, { -22889, 10, -4 }, { -35688, 10, -4 }, { -11625, 10, -4 }, { 13338, 10, -4 }, { -324, 10, -4 }, { -10672, 10, -4 }, { -24712, 10, -4 }, { -35103, 10, -4 }, { 19733, 10, -4 }, { 19896, 10, -4 }, { 32685, 10, -4 }, { 32848, 10, -4 }, { 39243, 10, -4 }, { -46414, 10, -4 }, { -627, 10, -4 }, { -22842, 10, -4 }, { -44886, 10, -4 }, { 14749, 10, -4 }, { 15038, 10, -4 }, { 37546, 10, -4 }, { 37836, 10, -4 }, { -46227, 10, -4 }, { -56177, 10, -4 } }, y { { 9262, 10, -4 }, { 1513, 10, -3 }, { -25107, 10, -4 }, { 15582, 10, -4 }, { -4491, 10, -4 }, { -5719, 10, -4 }, { -7468, 10, -4 }, { -12923, 10, -4 }, { 9159, 10, -4 }, { -12859, 10, -4 }, { 9253, 10, -4 }, { -4609, 10, -4 }, { -5147, 10, -4 }, { 565, 10, -4 }, { 27, 10, -4 }, { 2882, 10, -4 }, { 16464, 10, -4 }, { -23796, 10, -4 }, { 25748, 10, -4 }, { -8822, 10, -4 }, { -6364, 10, -4 }, { -7325, 10, -4 }, { 2745, 10, -4 }, { 1784, 10, -4 }, { 27319, 10, -4 }, { 11714, 10, -4 } }, z { { 44, 10, -4 }, { 98, 10, -4 }, { -146, 10, -4 }, { 95, 10, -4 }, { -17, 10, -4 }, { -32, 10, -4 }, { -5, 10, -3 }, { -78, 10, -4 }, { 57, 10, -4 }, { -71, 10, -4 }, { 64, 10, -4 }, { -12113, 10, -4 }, { 12041, 10, -4 }, { -12085, 10, -4 }, { 12069, 10, -4 }, { 6, 10, -4 }, { 118, 10, -4 }, { -13, 10, -3 }, { 157, 10, -4 }, { -38, 10, -4 }, { -21616, 10, -4 }, { 21522, 10, -4 }, { -2156, 10, -3 }, { 21566, 10, -4 }, { 184, 10, -4 }, { 96, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038F4F9700000001" }, { 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 { 483563, 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 { 30481, 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 { "10366900 7 17418370277057120513", "10498660 4 18412827962593066524", "10646746 165 18412261757476161680", "11132069 177 18409451370947448053", "11471102 20 16200432468731530266", "11543360 7 15769195199144901077", "12173636 292 18266740191002056077", "12236239 1 17821728342958585082", "12403814 3 17458341919053354397", "12500047 106 18343016688095990799", "13214271 11 18272367606949460422", "13538477 17 18187364320045966026", "13583140 156 16950564381024439225", "13760787 19 18333729113587124714", "13764800 53 18412550885873584499", "15196674 1 18410855442948351075", "15219456 202 17917715686509667214", "15375358 24 18130786741725678293", "15669948 3 18409724080075619307", "15775835 57 18187365411273555960", "16945 1 18410856542950511311", "17834072 33 10807929384535898410", "19050596 39 17749389269422184496", "200 152 15864063303919192138", "20279233 1 17918276441412988310", "20510252 161 18200596874252421305", "20645477 56 18412266121073192161", "20645477 70 16702029625798928550", "23402539 116 18412258467663107998", "23402655 69 16988844947449224632", "23557571 272 18201162147403074910", "23559900 14 18271530806319677326", "2748010 2 18196363947837639193", "296302 2 18411981342981846221", "3472631 163 18408605859391006325", "34934 24 18408318865575965951", "3545911 37 18410859837174583742", "4340502 62 16515695390630145801", "465052 167 10159112001028517237", "474 4 17168996762728640940", "5104073 3 18335985289629554914", "7364860 26 18124875664357747942", "77492 1 17676486168143672678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33002, 10, -2 }, { 934, 10, -2 }, { 174, 10, -2 }, { 96, 10, -2 }, { 298, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { -377, 10, -2 }, { -4, 10, -2 }, { -195, 10, -2 }, { 0, 10, 0 }, { 96, 10, -2 }, { 8, 10, -2 }, { -4, 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 { 704897, 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 { 1824, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, 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 { "26", "1 -0.18", "10 0.62", "11 0.22", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.3", "18 0.15", "19 0.37", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 -0.54", "5 -0.54", "6 0.03", "7 0.03", "8 -0.18", "9 0.62" } }, { 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 { 1, 10, 0 } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 9 10 11 rings", "6 7 12 13 14 15 16 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 3 } } }