PC-Compounds ::= { { id { id cid 68001929 }, 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, 30, 31, 32, 33, 34 }, element { s, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 8, 15, 5, 6, 23, 15, 33, 34, 7, 9, 8, 21, 22, 10, 12, 11, 24, 13, 25, 13, 15, 14, 26, 27, 16, 17, 18, 28, 19, 29, 20, 30, 20, 31, 32 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 6, right 12, rtop 14, rbottom 26, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -7654, 10, -4 }, { 56764, 10, -4 }, { 9705, 10, -4 }, { 57333, 10, -4 }, { 16193, 10, -4 }, { -2657, 10, -4 }, { 9759, 10, -4 }, { -12449, 10, -4 }, { 29708, 10, -4 }, { 16951, 10, -4 }, { 36766, 10, -4 }, { -24679, 10, -4 }, { 30396, 10, -4 }, { -34843, 10, -4 }, { 50764, 10, -4 }, { -35175, 10, -4 }, { -44151, 10, -4 }, { -44815, 10, -4 }, { -53792, 10, -4 }, { -54123, 10, -4 }, { -6709, 10, -4 }, { -604, 10, -4 }, { 15052, 10, -4 }, { 34687, 10, -4 }, { 12131, 10, -4 }, { -27751, 10, -4 }, { 35203, 10, -4 }, { -27989, 10, -4 }, { -44025, 10, -4 }, { -45074, 10, -4 }, { -61041, 10, -4 }, { -6163, 10, -3 }, { 53247, 10, -4 }, { 67128, 10, -4 } }, y { { -1173, 10, -4 }, { 368, 10, -3 }, { 20856, 10, -4 }, { -17135, 10, -4 }, { 9083, 10, -4 }, { 24852, 10, -4 }, { -1459, 10, -4 }, { 13496, 10, -4 }, { 7488, 10, -4 }, { -13053, 10, -4 }, { -4074, 10, -4 }, { 14484, 10, -4 }, { -14323, 10, -4 }, { 3858, 10, -4 }, { -5398, 10, -4 }, { -5251, 10, -4 }, { 2888, 10, -4 }, { -1533, 10, -3 }, { -7191, 10, -4 }, { -163, 10, -2 }, { 33507, 10, -4 }, { 28226, 10, -4 }, { 27974, 10, -4 }, { 15547, 10, -4 }, { -21276, 10, -4 }, { 23716, 10, -4 }, { -23574, 10, -4 }, { -4621, 10, -4 }, { 9918, 10, -4 }, { -22422, 10, -4 }, { -7947, 10, -4 }, { -24147, 10, -4 }, { -24972, 10, -4 }, { -18275, 10, -4 } }, z { { 11077, 10, -4 }, { -9944, 10, -4 }, { -3534, 10, -4 }, { -34, 10, -3 }, { 0, 10, 0 }, { 2867, 10, -4 }, { 6773, 10, -4 }, { 3069, 10, -4 }, { -3547, 10, -4 }, { 10119, 10, -4 }, { -213, 10, -4 }, { -2345, 10, -4 }, { 6671, 10, -4 }, { -2572, 10, -4 }, { -3923, 10, -4 }, { -1313, 10, -3 }, { 777, 10, -3 }, { -13348, 10, -4 }, { 7554, 10, -4 }, { -3005, 10, -4 }, { -2502, 10, -4 }, { 13106, 10, -4 }, { -8388, 10, -4 }, { -892, 10, -3 }, { 15369, 10, -4 }, { -7207, 10, -4 }, { 9609, 10, -4 }, { -21267, 10, -4 }, { 16065, 10, -4 }, { -21569, 10, -4 }, { 15606, 10, -4 }, { -3173, 10, -4 }, { 4583, 10, -4 }, { -2755, 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 "040DA08900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 711945, 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 { 35539, 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 { "10042902 136 17774430724154687927", "11045515 52 18187645773617133405", "11046707 91 18201996616773075033", "11089746 13 11458427968134856878", "11128504 68 18260832613567364724", "11806522 49 18335702719837193960", "12166972 35 17530972367291801964", "12236239 1 18343588433994578993", "12507557 5 10879986974220790983", "12553582 1 18339630201209745099", "12592606 108 18343017831617796287", "12596602 18 17203608233203163787", "12633257 1 14405178504191699039", "12670546 177 17385725811309411095", "13103583 49 17561091315044311307", "13288520 33 18342177756750575853", "13583140 156 15338836404999280081", "13740256 8 18413109493688850897", "13862211 1 18333730191866535194", "14251764 18 11455882573099524723", "14251764 38 13334746734056672095", "14350574 20 18041283248682999865", "14466204 15 9079119951086896535", "14576447 43 18335697239263596114", "14739800 52 12252459024807106148", "14767858 380 18260559952291080164", "15188451 53 15841257264734155015", "15537594 2 18411982447089504979", "15880784 105 17704070746010393611", "17349148 13 17968095287845803552", "17780758 139 17561365063290486449", "1813 80 18343311370244953533", "18222031 100 18201140131764498191", "19489759 90 12684813312007489535", "19784866 140 18333729109007099835", "19784866 9 10015867578489445284", "200 152 18407762521081980920", "20157964 124 9799150534689991339", "20291156 8 18412820292240268857", "20871999 31 18187356598238164845", "21054139 6 18261108544184914530", "21150785 3 18410023135207710094", "21267235 1 18409738352051165659", "21403212 168 10951778434472725037", "21637258 2 17632286883012196247", "221357 26 18259697913520426407", "221490 88 18189621729445610355", "22393880 68 18114451271617837924", "22950370 63 18343022189975178315", "23379529 103 18269838786278319831", "23402539 116 18408886200469567384", "23402655 69 18115302263648008285", "235170 7 16370718206464751447", "23522609 53 18124629498080675416", "23559900 14 17968660548238740617", "2767999 5 10737283562768801231", "2838139 119 12973600057980411830", "2871803 45 18114177536150939592", "314194 84 18410295813142020762", "33382 64 17060067991267323830", "351380 3 18413669119248148231", "3737641 26 18059020458076882646", "441001 317 12324240564259241095", "46194498 28 16950847028352778933", "465052 167 18271529818493153423", "5104073 3 17488750124558681795", "5207 217 17967821582754957956", "559249 180 18273494564446756399", "602551 16 17060330859670189614", "7495541 125 17632571661230253328", "7970288 3 18342733044346003535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39961, 10, -2 }, { 131, 10, -1 }, { 202, 10, -2 }, { 11, 10, -1 }, { 234, 10, -2 }, { 62, 10, -2 }, { -5, 10, -2 }, { -736, 10, -2 }, { -264, 10, -2 }, { -15, 10, -2 }, { -6, 10, -2 }, { -59, 10, -2 }, { -26, 10, -2 }, { -89, 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 { 859117, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2192, 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, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.2", "10 -0.15", "11 0.09", "12 -0.18", "13 -0.15", "14 0.03", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.37", "4 -0.8", "5 0.1", "6 0.51", "7 0.1", "8 -0.04", "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 { 26, 10, -1 } }, { 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "6 1 3 5 6 7 8 rings", "6 14 16 17 18 19 20 rings", "6 5 7 9 10 11 13 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }