PC-Compounds ::= { { id { id cid 21140023 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 16, 16, 17, 17, 18 }, aid2 { 14, 15, 8, 27, 19, 8, 14, 19, 24, 15, 19, 25, 12, 11, 12, 13, 11, 14, 15, 20, 16, 17, 21, 18, 22, 18, 23, 26 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { -23073, 10, -4 }, { -803, 10, -4 }, { 8586, 10, -4 }, { -4644, 10, -3 }, { 22552, 10, -4 }, { -34596, 10, -4 }, { -23617, 10, -4 }, { 18023, 10, -4 }, { 14099, 10, -4 }, { -10732, 10, -4 }, { 1005, 10, -4 }, { 2215, 10, -3 }, { 18406, 10, -4 }, { -23081, 10, -4 }, { -10921, 10, -4 }, { 34508, 10, -4 }, { 30766, 10, -4 }, { 38817, 10, -4 }, { -35649, 10, -4 }, { 1524, 10, -4 }, { 1226, 10, -3 }, { 41018, 10, -4 }, { 34124, 10, -4 }, { -43286, 10, -4 }, { -24211, 10, -4 }, { 4845, 10, -3 }, { 7561, 10, -4 } }, y { { 12198, 10, -4 }, { -12698, 10, -4 }, { 25252, 10, -4 }, { -6601, 10, -4 }, { 21977, 10, -4 }, { 271, 10, -3 }, { -9564, 10, -4 }, { 17659, 10, -4 }, { -2742, 10, -4 }, { -42, 10, -4 }, { 2112, 10, -4 }, { 4903, 10, -4 }, { -15309, 10, -4 }, { 5603, 10, -4 }, { -7992, 10, -4 }, { -19, 10, -4 }, { -20232, 10, -4 }, { -12588, 10, -4 }, { -4627, 10, -4 }, { 7781, 10, -4 }, { -214, 10, -2 }, { 5768, 10, -4 }, { -30015, 10, -4 }, { 6385, 10, -4 }, { -1494, 10, -3 }, { -16415, 10, -4 }, { 32884, 10, -4 } }, z { { -22129, 10, -4 }, { 11935, 10, -4 }, { -906, 10, -4 }, { 12819, 10, -4 }, { 18322, 10, -4 }, { -459, 10, -3 }, { 12202, 10, -4 }, { 572, 10, -3 }, { -7203, 10, -4 }, { -5732, 10, -4 }, { -11831, 10, -4 }, { 124, 10, -3 }, { -11454, 10, -4 }, { -11777, 10, -4 }, { 6823, 10, -4 }, { 5434, 10, -4 }, { -726, 10, -3 }, { 1183, 10, -4 }, { 7206, 10, -4 }, { -21105, 10, -4 }, { -1804, 10, -3 }, { 11933, 10, -4 }, { -10572, 10, -4 }, { -8369, 10, -4 }, { 20807, 10, -4 }, { 4429, 10, -4 }, { 5022, 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 "0142923700000001" }, { 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 { 669547, 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 { 55926, 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 { "11471102 22 18343579638233716716", "11582403 64 16605393621542756180", "11640471 11 16629961160898184472", "12236239 1 16487253262133550982", "12403814 3 16845292701211434115", "12716301 132 17531230726206223661", "13009979 54 15141781939554231048", "13134695 92 18201708519210027508", "13538477 17 15554445193250662791", "13581323 91 17240201032120659286", "15219456 202 18335136505502581196", "15375462 175 16732985331785552579", "15375462 478 17632305531612502489", "15653759 3 18187363224813383860", "15775835 57 15985106314254386074", "16752209 62 16298378081141105683", "16945 1 17988636398409142732", "17357990 137 16486986127667532628", "17804303 29 17822015298092097335", "17980427 23 15338818873101046400", "1813 80 17058670477633762270", "19049666 15 18190171295948549804", "19422 9 15140961712527405406", "19765921 60 16628552755253947080", "20510252 161 17822014194217041109", "20645476 183 16558755654328263527", "21041028 32 18059583425352390160", "21120745 212 15671545776196970852", "21639500 275 18059844112734503212", "23175994 123 18339927000592825286", "23526113 38 18190443975122310814", "23559900 14 17748828522602350622", "2748010 2 18187914084465626261", "31174 14 18340774831062796609", "3286 77 18411710884902165947", "474 4 17488166274809114352", "6049 1 18333729104801991885", "7364860 26 17532673414421564300", "7615 1 16630228290742096733", "77492 1 16630517436551328294", "81228 2 17766288570221169948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34672, 10, -2 }, { 687, 10, -2 }, { 194, 10, -2 }, { 155, 10, -2 }, { 323, 10, -2 }, { 96, 10, -2 }, { 2, 10, -1 }, { -196, 10, -2 }, { -148, 10, -2 }, { -171, 10, -2 }, { -31, 10, -2 }, { 87, 10, -2 }, { 26, 10, -2 }, { 157, 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 { 749466, 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 { 1857, 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, 3, 4, 5, 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 { "27", "1 -0.57", "10 0.03", "11 -0.18", "12 -0.03", "13 -0.15", "14 0.62", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.37", "26 0.15", "27 0.4", "3 -0.54", "4 -0.57", "5 -0.63", "6 -0.49", "7 -0.49", "8 0.81", "9 0.03" } }, { 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 { 24, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 donor", "1 7 donor", "6 6 7 10 14 15 19 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }