PC-Compounds ::= { { id { id cid 7087668 }, 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, 35, 36, 37, 38, 39, 40 }, element { s, o, o, n, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 16, 18, 22, 17, 9, 17, 30, 10, 15, 16, 21, 8, 9, 13, 10, 11, 12, 14, 24, 14, 25, 26, 27, 28, 29, 16, 19, 18, 31, 32, 20, 33, 21, 34, 37, 23, 35, 36, 38, 39, 40 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -30801, 10, -4 }, { 61613, 10, -4 }, { 43379, 10, -4 }, { 2642, 10, -3 }, { -28365, 10, -4 }, { -55479, 10, -4 }, { 2348, 10, -4 }, { -8732, 10, -4 }, { 15185, 10, -4 }, { -22136, 10, -4 }, { -6952, 10, -4 }, { 16953, 10, -4 }, { 542, 10, -4 }, { 5884, 10, -4 }, { -40994, 10, -4 }, { -43991, 10, -4 }, { 39381, 10, -4 }, { 4881, 10, -3 }, { -50929, 10, -4 }, { -63001, 10, -4 }, { -64646, 10, -4 }, { 71037, 10, -4 }, { 84476, 10, -4 }, { -15463, 10, -4 }, { 26743, 10, -4 }, { 7616, 10, -4 }, { 2119, 10, -4 }, { -9313, 10, -4 }, { 7251, 10, -4 }, { 24642, 10, -4 }, { 49253, 10, -4 }, { 45, 10, -1 }, { -49272, 10, -4 }, { -70938, 10, -4 }, { 71911, 10, -4 }, { 67666, 10, -4 }, { -73989, 10, -4 }, { 91971, 10, -4 }, { 83733, 10, -4 }, { 8792, 10, -3 } }, y { { -3804, 10, -4 }, { 7496, 10, -4 }, { -10056, 10, -4 }, { 891, 10, -4 }, { -127, 10, -4 }, { 65, 10, -2 }, { -1708, 10, -4 }, { -9939, 10, -4 }, { -7165, 10, -4 }, { -457, 10, -3 }, { -23637, 10, -4 }, { -20857, 10, -4 }, { 13014, 10, -4 }, { -29094, 10, -4 }, { 4283, 10, -4 }, { 301, 10, -3 }, { -954, 10, -4 }, { 10006, 10, -4 }, { 9787, 10, -4 }, { 13566, 10, -4 }, { 11728, 10, -4 }, { 1747, 10, -3 }, { 14162, 10, -4 }, { -30212, 10, -4 }, { -25537, 10, -4 }, { 18728, 10, -4 }, { 15485, 10, -4 }, { 16776, 10, -4 }, { -39767, 10, -4 }, { 9988, 10, -4 }, { 10026, 10, -4 }, { 1963, 10, -3 }, { 11072, 10, -4 }, { 17854, 10, -4 }, { 17729, 10, -4 }, { 27277, 10, -4 }, { 14608, 10, -4 }, { 2164, 10, -3 }, { 13734, 10, -4 }, { 4318, 10, -4 } }, z { { -14935, 10, -4 }, { 1463, 10, -4 }, { 7713, 10, -4 }, { -4438, 10, -4 }, { 10557, 10, -4 }, { -12647, 10, -4 }, { -233, 10, -3 }, { -274, 10, -4 }, { -2397, 10, -4 }, { -141, 10, -4 }, { 1714, 10, -4 }, { -407, 10, -4 }, { -4471, 10, -4 }, { 1648, 10, -4 }, { 6981, 10, -4 }, { -6542, 10, -4 }, { 515, 10, -4 }, { -3954, 10, -4 }, { 1527, 10, -3 }, { 9451, 10, -4 }, { -4193, 10, -4 }, { -2357, 10, -4 }, { 3775, 10, -4 }, { 3331, 10, -4 }, { -705, 10, -4 }, { 1647, 10, -4 }, { -15023, 10, -4 }, { -1605, 10, -4 }, { 3127, 10, -4 }, { -8619, 10, -4 }, { -14903, 10, -4 }, { -358, 10, -4 }, { 25917, 10, -4 }, { 15473, 10, -4 }, { -13276, 10, -4 }, { 1182, 10, -4 }, { -8938, 10, -4 }, { 1037, 10, -4 }, { 14691, 10, -4 }, { 433, 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 "006C263400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 632543, 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 { 40699, 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 { "10 15 17821449062267200568", "106641 1 18113624512573665489", "10906281 52 18342470261287737892", "11823591 26 18411695496150668410", "12035758 1 17386020455220379697", "12236239 1 17988922220293845935", "12838862 33 18337938065911048360", "13533116 47 18130505228859549162", "13540713 4 18267327424548588134", "13583140 156 16009015216075296279", "13631057 29 18270112556874940335", "13668630 136 10735876170774164780", "13673619 4 11314022487962935366", "13685833 64 9295286140641561196", "14251764 18 18333729147830629954", "15048467 5 18342740723789070312", "15183329 4 15626231191016047114", "15475509 35 15647605637489965650", "15716309 27 12035448346013116076", "15778101 99 18410858806593792946", "19784866 240 8718822090051297619", "20505436 4 18060701659370519431", "20554085 129 17846204567532286090", "21150785 3 15051734205414443368", "21236236 1 18337109081056127119", "21298829 104 18341898471712067713", "21637258 2 11746938710961165875", "21756936 100 18272653475983968591", "22224240 67 18186803586696628731", "22288116 15 17274534442470790021", "23559900 14 14189280561541338319", "2838139 119 17846217782402831032", "293599 30 18410293627261967334", "34797466 226 15195274369734735387", "34934 24 18413387614396687551", "4340502 62 16298103181848762706", "445580 204 18060704983332100672", "474 4 18411983555264511139", "5104073 3 18115298008121343786", "5283384 27 18114454600665833485", "5385378 56 18334858282286060242", "543368 44 18202003210101736385", "5758199 1 18413673504193330265", "59682541 52 17131285575806819430", "636775 72 18130504232422395184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4505, 10, -1 }, { 19, 10, 0 }, { 215, 10, -2 }, { 107, 10, -2 }, { 2319, 10, -2 }, { 144, 10, -2 }, { 3, 10, -2 }, { -165, 10, -1 }, { -169, 10, -2 }, { 13, 10, -1 }, { -23, 10, -2 }, { -155, 10, -2 }, { -17, 10, -2 }, { -63, 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 { 95964, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 21, 29, 31, 25, 22, 12, 11, 27, 32, 28, 8, 20, 6, 26, 19, 18, 30, 9, 13, 16, 23, 17, 4, 7, 5, 14, 33, 24, 3, 15, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.33", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 0.23", "16 0.3", "17 0.57", "18 0.34", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.16", "22 0.28", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.37", "33 0.15", "34 0.15", "37 0.15", "4 -0.55", "5 -0.57", "6 -0.57", "7 -0.14", "8 0.05", "9 0.12" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 1 5 10 15 16 rings", "6 6 15 16 19 20 21 rings", "6 7 8 9 11 12 14 rings" } } }, count { heavy-atom 23, 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 2 } } }