PC-Compounds ::= { { id { id cid 6293 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18 }, aid2 { 11, 25, 9, 10, 15, 26, 6, 9, 11, 10, 12, 8, 9, 13, 10, 14, 15, 16, 19, 17, 20, 18, 21, 16, 22, 18, 23, 24 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, 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 }, conformers { { x { { 24966, 10, -4 }, { -578, 10, -4 }, { -8533, 10, -4 }, { 45936, 10, -4 }, { 9241, 10, -4 }, { 7088, 10, -4 }, { -15915, 10, -4 }, { -18068, 10, -4 }, { -2182, 10, -4 }, { -6646, 10, -4 }, { 22308, 10, -4 }, { 18002, 10, -4 }, { -26829, 10, -4 }, { -31134, 10, -4 }, { 33154, 10, -4 }, { 31005, 10, -4 }, { -39833, 10, -4 }, { -41981, 10, -4 }, { 16592, 10, -4 }, { -25439, 10, -4 }, { -33075, 10, -4 }, { 39427, 10, -4 }, { -48296, 10, -4 }, { -52116, 10, -4 }, { 16774, 10, -4 }, { 45594, 10, -4 } }, y { { 21721, 10, -4 }, { 24815, 10, -4 }, { -28032, 10, -4 }, { 4292, 10, -4 }, { 3308, 10, -4 }, { -1049, 10, -3 }, { 7233, 10, -4 }, { -6564, 10, -4 }, { 12674, 10, -4 }, { -1593, 10, -3 }, { 8335, 10, -4 }, { -1926, 10, -3 }, { 16003, 10, -4 }, { -11592, 10, -4 }, { -44, 10, -3 }, { -14208, 10, -4 }, { 10951, 10, -4 }, { -2818, 10, -4 }, { -30034, 10, -4 }, { 2678, 10, -3 }, { -22284, 10, -4 }, { -21077, 10, -4 }, { 1776, 10, -3 }, { -6725, 10, -4 }, { 26888, 10, -4 }, { 14015, 10, -4 } }, z { { 12, 10, -4 }, { -18, 10, -4 }, { 2, 10, -4 }, { 14, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { -7, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 9, 10, -4 }, { 1, 10, -3 }, { -7, 10, -4 }, { 0, 10, 0 }, { 6, 10, -4 }, { 2, 10, -4 }, { 13, 10, -4 }, { 16, 10, -4 }, { 41, 10, -4 }, { 17, 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 "0000189500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 551458, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35568, 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 { "10411042 1 16681473985820493091", "10608611 8 18410008836322707693", "10616163 171 18340208603986460279", "10967382 1 18410573972277124742", "11132069 177 18412257320363390929", "11471102 20 18410570652267437582", "12011746 2 18411421687463448718", "13140716 1 18050286165338440690", "13221675 6 18410573980909419774", "13380535 76 18411700988928601654", "13897977 150 18410571752037580069", "14790565 3 18338248119041230788", "15196674 1 18410856521006306343", "15230672 131 13074354399853694571", "15309172 13 18411709781164207883", "15442244 35 18194964037180199442", "15536298 74 18343021051830099822", "16945 1 18266458904676695943", "18186145 218 18342181007687339157", "193761 8 17978229692434708679", "19591789 44 18410294717988897411", "200 152 18131060537949710269", "20510252 161 18272089348914050921", "21249577 43 18410012122056883783", "21267235 1 18410865368691923991", "21501502 16 18339358698640758551", "221490 88 18336554888197741322", "2334 1 18410855464713272931", "23402539 116 18343292678235791494", "23402655 69 18342171125199823253", "23463225 33 18408885109526664693", "23559900 14 18342737374110231214", "2748010 2 18410294683707832199", "335352 9 17978228257920906999", "34934 24 18410848858816370258", "474 4 17169278229078422236", "5104073 3 18410293566757879746", "528886 8 18411132515609957307", "537710 114 18410579478488709685", "53812653 166 18341891891837266944", "54173680 148 18120938566589954723", "69090 78 18413103974524208103", "7364860 26 18342455950266835808", "8809292 202 18261395601948963291", "9709674 26 18412268349787263702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34695, 10, -2 }, { 693, 10, -2 }, { 245, 10, -2 }, { 6, 10, -1 }, { 14, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -77, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 790236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "26", "1 -0.53", "10 0.4", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.45", "3 -0.57", "4 -0.53", "5 0.09", "6 0.09", "7 0.09", "8 0.09", "9 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 5 6 11 12 15 16 rings", "6 5 6 7 8 9 10 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 18, 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 16 } } }