PC-Compounds ::= { { id { id cid 10429214 }, 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 }, element { o, o, o, o, o, o, o, o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27 }, aid2 { 10, 15, 11, 17, 12, 18, 13, 19, 14, 33, 20, 34, 21, 35, 24, 36, 25, 37, 11, 12, 13, 14, 16, 16, 18, 20, 28, 19, 22, 23, 21, 26, 27, 25, 29, 24, 30, 26, 27, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, double, double, single, single, single, single, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -13507, 10, -4 }, { 13498, 10, -4 }, { -2762, 10, -3 }, { 27629, 10, -4 }, { -13637, 10, -4 }, { -2761, 10, -3 }, { 54945, 10, -4 }, { -68679, 10, -4 }, { 55013, 10, -4 }, { -6981, 10, -4 }, { 698, 10, -3 }, { -1391, 10, -3 }, { 13917, 10, -4 }, { -6967, 10, -4 }, { -27207, 10, -4 }, { 6982, 10, -4 }, { 27198, 10, -4 }, { -34105, 10, -4 }, { 34105, 10, -4 }, { -34204, 10, -4 }, { 48048, 10, -4 }, { 34187, 10, -4 }, { -48049, 10, -4 }, { -55066, 10, -4 }, { 48137, 10, -4 }, { -48154, 10, -4 }, { 55056, 10, -4 }, { 12493, 10, -4 }, { 28808, 10, -4 }, { -53439, 10, -4 }, { -53596, 10, -4 }, { 65931, 10, -4 }, { -7176, 10, -4 }, { -18048, 10, -4 }, { 6448, 10, -3 }, { -71872, 10, -4 }, { 64548, 10, -4 } }, y { { -8499, 10, -4 }, { -8509, 10, -4 }, { 16276, 10, -4 }, { 16256, 10, -4 }, { 39671, 10, -4 }, { -31887, 10, -4 }, { 16031, 10, -4 }, { -768, 10, -3 }, { -31647, 10, -4 }, { 3578, 10, -4 }, { 3572, 10, -4 }, { 15688, 10, -4 }, { 15677, 10, -4 }, { 27795, 10, -4 }, { -7912, 10, -4 }, { 27789, 10, -4 }, { -7931, 10, -4 }, { 4193, 10, -4 }, { 417, 10, -3 }, { -19974, 10, -4 }, { 429, 10, -3 }, { -19997, 10, -4 }, { 4322, 10, -4 }, { -7736, 10, -4 }, { -19897, 10, -4 }, { -19864, 10, -4 }, { -7774, 10, -4 }, { 37161, 10, -4 }, { -29442, 10, -4 }, { 1376, 10, -3 }, { -29278, 10, -4 }, { -7744, 10, -4 }, { 46941, 10, -4 }, { -30086, 10, -4 }, { 14115, 10, -4 }, { -16868, 10, -4 }, { -29724, 10, -4 } }, z { { -12, 10, -4 }, { -14, 10, -4 }, { 5, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { 5, 10, -4 }, { 13, 10, -4 }, { 1, 10, -4 }, { 11, 10, -4 }, { -8, 10, -4 }, { -9, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { -7, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { 11, 10, -4 }, { 12, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { -1, 10, -4 }, { -11, 10, -4 }, { 15, 10, -4 }, { 6, 10, -4 }, { 15, 10, -4 }, { 8, 10, -4 }, { 3, 10, -4 }, { 17, 10, -4 }, { -1, 10, -4 }, { 18, 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 "009F231E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836912, 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 { 71209, 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 { "10050765 1 18338517410034018436", "10411042 1 18410575058903824647", "10835480 77 18410001148268555245", "11045515 52 18113898251750598765", "11135609 187 17901112129070916652", "11963148 33 18337385067233808786", "12107183 9 17981050704116420976", "12166972 35 17821733823030874358", "12236239 1 18060140946593268905", "12516196 113 18341330071676457161", "12553582 1 18337375094065844923", "12760667 363 18342173332570491599", "12788726 201 18261950756557796353", "13004483 165 18411410700663006442", "13140716 1 18341898480549383017", "13402501 40 18411138039096616591", "13544653 18 18334583455227308880", "13685833 64 18335706061537976275", "138480 1 15096206817431768873", "14341114 176 18410859871086188950", "14347332 77 18263077721911926818", "14790565 3 17691409612040769641", "14866123 147 18196938773544926641", "15042514 8 18267585710616299472", "15131766 46 14906461287391835088", "15196674 1 18410573955239894724", "15320467 1 17834114521529504170", "15352361 1 18410573993746673479", "15927050 60 17549824838501730316", "16087824 20 18337954481687828717", "17492 89 18267583495130735934", "17857418 61 18412261761396790487", "1813 80 17603304856010660100", "20028762 73 18341327799987976086", "20403669 9 18342181050521312127", "21033650 10 16588583076706977740", "21236236 1 18341895143850553657", "21267235 1 18410863152425170943", "21279426 13 18335696088465542701", "21478907 32 18410293575453665729", "21792934 111 18341038632513147065", "221490 88 18119253010921705435", "22950370 63 18411140246529932419", "23522609 53 18123785060186526625", "23559900 14 18267578182139678753", "24771750 20 17610634385295192901", "3004659 81 18186519895617078382", "3178227 256 18335154107223040163", "335352 9 18410573999049170805", "3421961 26 18341048635165048504", "350125 39 18411982485448844001", "3886686 26 17255088184002203866", "4073 2 18115029730951600290", "4214541 1 18410856525290607205", "46194498 28 17458624574597556197", "463206 1 18264209273637418139", "465052 167 18343587347441894662", "5104073 3 18200589195008794752", "5283173 99 18115297882897586701", "59755656 215 18409732854794058086", "6138700 20 18337671919709397451", "9709674 26 18334861666145218154", "9981440 41 8826341678374328256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50282, 10, -2 }, { 1358, 10, -2 }, { 355, 10, -2 }, { 58, 10, -2 }, { 45, 10, -2 }, { 99, 10, -2 }, { 0, 10, 0 }, { -881, 10, -2 }, { -1, 10, -2 }, { -46, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1164744, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 253, 10, 0 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.17", "10 0.08", "11 0.08", "12 0.08", "13 0.08", "14 0.08", "15 0.08", "16 -0.15", "17 0.08", "18 0.08", "19 0.08", "2 -0.17", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.17", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "35 0.45", "36 0.45", "37 0.45", "4 -0.17", "5 -0.53", "6 -0.53", "7 -0.53", "8 -0.53", "9 -0.53" } }, { 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 { 0, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 1 3 10 12 15 18 rings", "6 10 11 12 13 14 16 rings", "6 15 18 20 23 24 26 rings", "6 17 19 21 22 25 27 rings", "6 2 4 11 13 17 19 rings" } } }, count { heavy-atom 27, 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 243 } } }