PC-Compounds ::= { { id { id cid 653297 }, 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 }, element { s, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 20, 12, 15, 6, 9, 11, 12, 15, 17, 13, 10, 13, 9, 15, 10, 12, 14, 21, 22, 16, 23, 24, 25, 18, 26, 27, 28, 19, 29, 20, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, 28, 29, 30, 31 }, conformers { { x { { -4083, 10, -3 }, { 12546, 10, -4 }, { 45873, 10, -4 }, { 1424, 10, -4 }, { 30011, 10, -4 }, { -11759, 10, -4 }, { -5469, 10, -4 }, { 24313, 10, -4 }, { 11601, 10, -4 }, { 7149, 10, -4 }, { 4122, 10, -4 }, { 16828, 10, -4 }, { -14606, 10, -4 }, { 4879, 10, -4 }, { 33927, 10, -4 }, { -28056, 10, -4 }, { 40599, 10, -4 }, { -32815, 10, -4 }, { -47052, 10, -4 }, { -52685, 10, -4 }, { 13468, 10, -4 }, { -3784, 10, -4 }, { -4512, 10, -4 }, { 12887, 10, -4 }, { 6853, 10, -4 }, { 36616, 10, -4 }, { 46719, 10, -4 }, { 46952, 10, -4 }, { -26513, 10, -4 }, { -52867, 10, -4 }, { -63196, 10, -4 } }, y { { -8413, 10, -4 }, { 28556, 10, -4 }, { -39, 10, -2 }, { -17457, 10, -4 }, { 12777, 10, -4 }, { -14178, 10, -4 }, { 867, 10, -3 }, { -10659, 10, -4 }, { -8205, 10, -4 }, { 5901, 10, -4 }, { -31691, 10, -4 }, { 17159, 10, -4 }, { -157, 10, -3 }, { -38089, 10, -4 }, { -8, 10, -2 }, { 2992, 10, -4 }, { 22755, 10, -4 }, { 15891, 10, -4 }, { 1639, 10, -3 }, { 3871, 10, -4 }, { -33435, 10, -4 }, { -36537, 10, -4 }, { -3681, 10, -3 }, { -33651, 10, -4 }, { -48815, 10, -4 }, { 329, 10, -2 }, { 20552, 10, -4 }, { 22028, 10, -4 }, { 24665, 10, -4 }, { 25468, 10, -4 }, { 1352, 10, -4 } }, z { { 1225, 10, -4 }, { -1607, 10, -4 }, { 829, 10, -4 }, { 2628, 10, -4 }, { -411, 10, -4 }, { 2131, 10, -4 }, { 1, 10, -4 }, { 1756, 10, -4 }, { 1637, 10, -4 }, { 319, 10, -4 }, { 3879, 10, -4 }, { -682, 10, -4 }, { 882, 10, -4 }, { -9851, 10, -4 }, { 73, 10, -3 }, { 278, 10, -4 }, { -1379, 10, -4 }, { -1024, 10, -4 }, { -1241, 10, -4 }, { -101, 10, -4 }, { 9335, 10, -4 }, { 9741, 10, -4 }, { -1534, 10, -3 }, { -15858, 10, -4 }, { -8945, 10, -4 }, { -2175, 10, -4 }, { -10183, 10, -4 }, { 7505, 10, -4 }, { -1795, 10, -4 }, { -2186, 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 "0009F7F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 367595, 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 { 4064, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17617658752694527875", "10616163 171 18411136961645407159", "10693767 8 17986951843163676710", "10967382 1 18337671914675464723", "11471102 20 18409445860715507701", "116883 192 17547569275884775735", "12500047 106 18196932386638296456", "12553582 1 17329998993339648667", "12592029 89 18408887304429371059", "13140716 1 18408599283748135531", "13380535 76 18335422361472846155", "13836976 161 18408323280871054783", "138480 1 17906171754752547907", "14415576 193 18408605842479791797", "14790565 3 18409736170403646676", "15099037 51 18409732846404239078", "15196674 1 18409167739913160849", "15536298 74 18413107268595377481", "1601671 61 18335983069194674504", "18186145 218 18271821128338173761", "18681886 176 18340760516031757952", "19591789 44 18410009944292323366", "19784866 9 18340769247895501473", "200 152 18201716258967876793", "20028762 73 18201151152450990671", "20645477 70 18337950087397532655", "21054139 6 18200577190628359047", "21267235 1 18410301284814031793", "21421861 104 17609214550489168721", "21524375 3 18334011730819355611", "21709351 56 18409440380579773181", "221490 88 18336837385914959507", "23402539 116 18271799125431576622", "23419403 2 17390492013959725494", "23558518 356 17467627535146914728", "23559900 14 18196085552062725811", "25 1 18335417937450549407", "2748010 2 18337122257714617162", "298252 57 18336265733977676922", "3060560 45 18412544280161337158", "3091708 16 9190719277641892915", "335352 9 18409448090357182238", "350125 39 18265901439681257467", "352729 6 18266750245277954515", "3545911 37 18336265657311843237", "394222 165 18260260850298906730", "4280585 95 17695915423154370023", "474 4 18410575067889456785", "474229 33 18337673143616743427", "5104073 3 18408040736342252817", "58051976 378 18340765958187942359", "59755656 215 18261109617836652181", "6138700 20 18266745688750533966", "633830 44 18343302552587118813", "6443956 14 18194406589153594606", "69090 78 18337951306561472779", "7164475 11 17836922674220783686", "7364860 26 18268149760381931543", "7832392 63 18265612272565903496", "81228 2 17543897366593842819", "81539 233 18410573951103319727", "8272917 22 18340489941977417343", "9709674 26 18336832988158566203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3788, 10, -1 }, { 883, 10, -2 }, { 344, 10, -2 }, { 66, 10, -2 }, { 545, 10, -2 }, { 263, 10, -2 }, { -5, 10, -2 }, { -492, 10, -2 }, { -6, 10, -2 }, { -185, 10, -2 }, { -6, 10, -1 }, { 3, 10, -2 }, { 23, 10, -2 }, { 5, 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 { 811456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2114, 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, 5, 4, 6, 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 { "22", "1 -0.08", "10 0.45", "11 0.37", "12 0.63", "13 0.75", "15 0.84", "16 -0.05", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.11", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.38", "5 -0.42", "6 -0.49", "7 -0.66", "8 -0.66", "9 0.5" } }, { 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 { 2, 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 7 acceptor", "1 8 donor", "3 6 7 13 cation", "5 1 16 18 19 20 rings", "6 4 6 7 9 10 13 rings", "6 5 8 9 10 12 15 rings" } } }, count { heavy-atom 20, 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 } } }