PC-Compounds ::= { { id { id cid 621572 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 15, 11, 17, 10, 19, 12, 20, 13, 18, 32, 9, 10, 13, 10, 11, 14, 12, 12, 16, 17, 21, 16, 18, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { 18905, 10, -4 }, { -28033, 10, -4 }, { -14921, 10, -4 }, { -533, 10, -4 }, { 1076, 10, -3 }, { 4396, 10, -3 }, { 2245, 10, -4 }, { -21094, 10, -4 }, { 5827, 10, -4 }, { -11206, 10, -4 }, { -17135, 10, -4 }, { -3871, 10, -4 }, { 12891, 10, -4 }, { -35274, 10, -4 }, { 28906, 10, -4 }, { 26722, 10, -4 }, { -38963, 10, -4 }, { 42677, 10, -4 }, { -17354, 10, -4 }, { -451, 10, -3 }, { -41979, 10, -4 }, { 3479, 10, -3 }, { -48476, 10, -4 }, { 50399, 10, -4 }, { 44579, 10, -4 }, { -26903, 10, -4 }, { -9326, 10, -4 }, { -17938, 10, -4 }, { 2086, 10, -4 }, { -14766, 10, -4 }, { -3595, 10, -4 }, { 37283, 10, -4 } }, y { { 8433, 10, -4 }, { 18505, 10, -4 }, { -25763, 10, -4 }, { 27483, 10, -4 }, { -30992, 10, -4 }, { 16328, 10, -4 }, { -895, 10, -3 }, { -2819, 10, -4 }, { 4382, 10, -4 }, { -12785, 10, -4 }, { 10342, 10, -4 }, { 14423, 10, -4 }, { -19085, 10, -4 }, { -2511, 10, -4 }, { -1106, 10, -4 }, { -14174, 10, -4 }, { 10628, 10, -4 }, { 4533, 10, -4 }, { -33719, 10, -4 }, { 36846, 10, -4 }, { -10839, 10, -4 }, { -21384, 10, -4 }, { 15739, 10, -4 }, { -2506, 10, -4 }, { 7055, 10, -4 }, { -30887, 10, -4 }, { -32688, 10, -4 }, { -44189, 10, -4 }, { 45543, 10, -4 }, { 40185, 10, -4 }, { 32623, 10, -4 }, { 22677, 10, -4 } }, z { { 2647, 10, -4 }, { 1574, 10, -4 }, { -4179, 10, -4 }, { 4378, 10, -4 }, { -3538, 10, -4 }, { -4385, 10, -4 }, { -792, 10, -4 }, { -116, 10, -3 }, { 135, 10, -3 }, { -2079, 10, -4 }, { 976, 10, -4 }, { 2292, 10, -4 }, { -1703, 10, -4 }, { -1886, 10, -4 }, { 1786, 10, -4 }, { -244, 10, -4 }, { -171, 10, -4 }, { 3353, 10, -4 }, { 7385, 10, -4 }, { -5607, 10, -4 }, { -3467, 10, -4 }, { -854, 10, -4 }, { 57, 10, -4 }, { 93, 10, -4 }, { 13837, 10, -4 }, { 11919, 10, -4 }, { 14757, 10, -4 }, { 4286, 10, -4 }, { -4914, 10, -4 }, { -3801, 10, -4 }, { -15672, 10, -4 }, { -1267, 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 "00097C0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635029, 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 { 50905, 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 17474949204477921046", "10493431 412 18341901792095781897", "10498660 4 18410579517628705764", "10608611 8 18122622747604217188", "10616163 171 18339081596215328030", "10967382 1 18411698759787431235", "1100329 8 18267026244155532065", "11132069 177 18341324552828254248", "11578080 2 13683815278874623377", "11680986 33 18052247698620362609", "12403814 3 17748819726572768221", "13027679 85 18269555103740575105", "13132413 78 18339926033835053428", "13140716 1 18268146646229877520", "13380535 76 18412540990053072142", "14223421 5 18050849922693004820", "14790565 3 18339654364490966033", "15042514 8 18409165536948515522", "15196674 1 18412543176254352559", "15536298 74 18129097827551856494", "16945 1 18411421678551753826", "193761 8 17906731754221133793", "19591789 44 18411981372919919315", "20510252 161 18270960116096898713", "20588541 1 18413106156172201315", "20715895 44 17755847633299962869", "20739085 24 17977699453248165433", "21029758 27 18262243317124905925", "21267235 1 18340494369598439814", "21501502 16 17981888540540593424", "2334 1 18123747827219597168", "23366157 5 17972044639266334546", "23402539 116 18343007887723533461", "23419403 2 16039344243963866977", "23557571 272 18270976751079872254", "23558518 356 17904768769288342801", "23559900 14 18272090509604798692", "238 59 15950736358080646708", "2748010 2 18125148592053471392", "335352 9 18195808470906040086", "34934 24 18410004451029028362", "350125 39 18049730916699211233", "4340502 62 16950286178875768059", "44154327 71 18410014316875057316", "5104073 3 18339359669287518059", "58051976 378 18196647393940731284", "589210 1 17906451383008878681", "7364860 26 18127691518094778622", "9709674 26 18342460326765073374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37637, 10, -2 }, { 604, 10, -2 }, { 385, 10, -2 }, { 68, 10, -2 }, { 317, 10, -2 }, { 22, 10, -2 }, { -1, 10, -2 }, { -171, 10, -2 }, { -2, 10, -2 }, { -94, 10, -2 }, { 12, 10, -2 }, { -1, 10, -2 }, { 4, 10, -2 }, { 13, 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 { 835236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 203, 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 "2012.02.08" }, value ivec { 1, 4, 3, 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 { "23", "1 -0.16", "10 0.08", "11 0.14", "12 0.08", "13 0.47", "14 -0.15", "15 -0.06", "16 -0.14", "17 -0.01", "18 0.42", "19 0.28", "2 -0.28", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "3 -0.36", "32 0.4", "4 -0.36", "5 -0.57", "6 -0.68", "7 0.09", "9 0.08" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "5 2 8 11 14 17 rings", "6 1 7 9 13 15 16 rings", "6 7 8 9 10 11 12 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 } } }