PC-Compounds ::= { { id { id cid 23287637 }, 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, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 13, 16, 21, 17, 7, 8, 12, 8, 17, 13, 20, 9, 10, 14, 22, 15, 23, 13, 17, 18, 24, 25, 26, 16, 27, 16, 28, 19, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 9258, 10, -4 }, { -52266, 10, -4 }, { 35686, 10, -4 }, { -7126, 10, -4 }, { 14091, 10, -4 }, { 26901, 10, -4 }, { -18599, 10, -4 }, { 5665, 10, -4 }, { -18159, 10, -4 }, { -30353, 10, -4 }, { 30853, 10, -4 }, { -9143, 10, -4 }, { 23503, 10, -4 }, { -29471, 10, -4 }, { -41668, 10, -4 }, { -41226, 10, -4 }, { 27036, 10, -4 }, { 42274, 10, -4 }, { 45911, 10, -4 }, { 3795, 10, -3 }, { -51118, 10, -4 }, { -9192, 10, -4 }, { -31074, 10, -4 }, { -1168, 10, -3 }, { -16992, 10, -4 }, { -3, 10, -3 }, { -28449, 10, -4 }, { -50788, 10, -4 }, { 48399, 10, -4 }, { 547, 10, -2 }, { 40318, 10, -4 }, { -60815, 10, -4 }, { -43732, 10, -4 }, { -49124, 10, -4 } }, y { { -645, 10, -4 }, { 14542, 10, -4 }, { -19063, 10, -4 }, { -17577, 10, -4 }, { -16943, 10, -4 }, { 19135, 10, -4 }, { -9414, 10, -4 }, { -12758, 10, -4 }, { 1962, 10, -4 }, { -1274, 10, -3 }, { 761, 10, -4 }, { -31712, 10, -4 }, { 7043, 10, -4 }, { 10013, 10, -4 }, { -4689, 10, -4 }, { 6687, 10, -4 }, { -12509, 10, -4 }, { 7178, 10, -4 }, { 19595, 10, -4 }, { 2511, 10, -3 }, { 26022, 10, -4 }, { 4699, 10, -4 }, { -21415, 10, -4 }, { -33152, 10, -4 }, { -36077, 10, -4 }, { -37509, 10, -4 }, { 18677, 10, -4 }, { -7306, 10, -4 }, { 2688, 10, -4 }, { 24773, 10, -4 }, { 34778, 10, -4 }, { 31106, 10, -4 }, { 3312, 10, -3 }, { 23217, 10, -4 } }, z { { -14306, 10, -4 }, { 2293, 10, -4 }, { 13738, 10, -4 }, { -2999, 10, -4 }, { 6814, 10, -4 }, { -12332, 10, -4 }, { -1654, 10, -4 }, { -2133, 10, -4 }, { 6406, 10, -4 }, { -8389, 10, -4 }, { 2698, 10, -4 }, { -5992, 10, -4 }, { -7229, 10, -4 }, { 7732, 10, -4 }, { -7062, 10, -4 }, { 1, 10, -1 }, { 7984, 10, -4 }, { 7574, 10, -4 }, { 2512, 10, -4 }, { -7346, 10, -4 }, { 1069, 10, -3 }, { 11907, 10, -4 }, { -14879, 10, -4 }, { -16552, 10, -4 }, { 291, 10, -4 }, { -4099, 10, -4 }, { 14177, 10, -4 }, { -12357, 10, -4 }, { 15346, 10, -4 }, { 6176, 10, -4 }, { -1166, 10, -3 }, { 10556, 10, -4 }, { 6815, 10, -4 }, { 21088, 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 "0163575500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 922757, 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 { 35542, 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 { "10382601 240 17604137216889048304", "10465860 228 18261390079179988182", "10498660 4 17632582655787667161", "11640471 11 18409732901795721758", "12107183 9 18266169544288165130", "12173636 292 18271799181182190871", "12422481 6 17677900028871539901", "12633257 1 15864359102627776233", "12788726 201 18053932128970582231", "13583140 156 17603864554916437491", "13828863 39 14854165293117830724", "13965767 371 18260832549058602461", "14251764 38 18046622301091796869", "14251764 75 18339659913562325921", "14739800 52 17985808540729325952", "14767858 380 18200576104386320007", "15188451 53 14996577235030489297", "15209294 21 18264481953132503540", "15238133 3 18201711852257546216", "15342168 16 18410295796336451141", "15475509 8 18196946483206447238", "15527383 91 18040993995700130610", "17810953 82 18338521820248201641", "17834072 32 18341617005604262233", "19377110 9 18337680801870304723", "20157964 124 18187916275521413495", "20715895 44 18050844425826644489", "21065198 48 18408599283853864083", "21503847 285 18335987476147631426", "21864079 5 18413116052072315349", "22149856 69 17845669054177903451", "22950370 63 8718825410003001669", "23184049 59 18114178618498723975", "235170 7 14692566602934272337", "23557571 272 17346036795932272335", "23559900 14 17702952417962446214", "245318 6 18042422376762944117", "2838139 119 17272836865818067216", "341906 21 17989201564165035072", "3472631 163 18202284684857219453", "34797466 226 14907598122486073769", "38570 142 17751387142638696108", "44802255 64 17056697107982181292", "474 4 18114457959113883338", "5048184 11 18336549425131105532", "5104073 3 18260264157276258867", "57724786 102 18040445385988740564", "6328613 192 18190185766759643276", "633830 44 18343301431664256927", "636775 72 17691125255742805640", "7064713 232 18412256246680056888", "7808743 9 18270682081404634321", "7832392 63 18336545014611175254", "960060 61 11095874952563057265", "9981440 41 18341613762725099739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40934, 10, -2 }, { 1061, 10, -2 }, { 295, 10, -2 }, { 118, 10, -2 }, { 457, 10, -2 }, { 2, 10, -1 }, { -8, 10, -2 }, { -833, 10, -2 }, { 18, 10, -1 }, { 3, 10, -1 }, { 1, 10, -1 }, { -47, 10, -2 }, { -4, 10, -2 }, { -219, 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 { 879901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2282, 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, 14, 19, 27, 20, 3, 2, 7, 25, 11, 32, 6, 33, 31, 18, 21, 12, 8, 30, 4, 15, 34, 26, 23, 10, 22, 17, 29, 13, 24, 5, 16, 9, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.24", "10 -0.15", "11 0.09", "12 0.37", "13 0.41", "14 -0.15", "15 -0.15", "16 0.08", "17 0.69", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.16", "21 0.28", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.52", "5 -0.66", "6 -0.62", "7 0.1", "8 0.64", "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 { 3, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 1 5 8 11 13 17 rings", "6 6 11 13 18 19 20 rings", "6 7 9 10 14 15 16 rings" } } }, count { heavy-atom 21, 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 1 } } }