PC-Compounds ::= { { id { id cid 10131112 }, 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 { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 9, 10, 25, 8, 12, 26, 5, 6, 11, 7, 9, 8, 18, 19, 10, 13, 20, 21, 14, 15, 12, 22, 23, 24, 16, 27, 28, 29, 30, 17, 31, 17, 32 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 { { 33896, 10, -4 }, { 11936, 10, -4 }, { -42281, 10, -4 }, { -1598, 10, -3 }, { -3227, 10, -4 }, { -21741, 10, -4 }, { 968, 10, -3 }, { -32764, 10, -4 }, { -1512, 10, -4 }, { 19013, 10, -4 }, { -22479, 10, -4 }, { -35726, 10, -4 }, { 14331, 10, -4 }, { -11286, 10, -4 }, { 32821, 10, -4 }, { 28118, 10, -4 }, { 37202, 10, -4 }, { -25804, 10, -4 }, { -1389, 10, -3 }, { -38031, 10, -4 }, { -2842, 10, -3 }, { -18171, 10, -4 }, { -34259, 10, -4 }, { -42466, 10, -4 }, { 16119, 10, -4 }, { -49858, 10, -4 }, { 7262, 10, -4 }, { -17858, 10, -4 }, { -17499, 10, -4 }, { -6385, 10, -4 }, { 399, 10, -2 }, { 47905, 10, -4 } }, y { { 31004, 10, -4 }, { -2312, 10, -3 }, { 10583, 10, -4 }, { -248, 10, -4 }, { -6928, 10, -4 }, { 3674, 10, -4 }, { -936, 10, -4 }, { 14279, 10, -4 }, { -20571, 10, -4 }, { -11313, 10, -4 }, { 2914, 10, -4 }, { 10002, 10, -4 }, { 1236, 10, -3 }, { -31647, 10, -4 }, { -9049, 10, -4 }, { 14775, 10, -4 }, { 422, 10, -3 }, { -53, 10, -2 }, { 7637, 10, -4 }, { 15093, 10, -4 }, { 24134, 10, -4 }, { 434, 10, -4 }, { 20156, 10, -4 }, { 4851, 10, -4 }, { -32315, 10, -4 }, { 17396, 10, -4 }, { 20608, 10, -4 }, { -30831, 10, -4 }, { -31413, 10, -4 }, { -4143, 10, -3 }, { -17261, 10, -4 }, { 617, 10, -3 } }, z { { -761, 10, -4 }, { 494, 10, -4 }, { 1024, 10, -4 }, { -722, 10, -4 }, { -278, 10, -4 }, { 12703, 10, -4 }, { -228, 10, -4 }, { 11483, 10, -4 }, { 167, 10, -4 }, { 265, 10, -4 }, { -12072, 10, -4 }, { -12075, 10, -4 }, { -555, 10, -4 }, { 334, 10, -4 }, { 457, 10, -4 }, { -367, 10, -4 }, { 131, 10, -4 }, { 17551, 10, -4 }, { 19263, 10, -4 }, { 21056, 10, -4 }, { 9371, 10, -4 }, { -21738, 10, -4 }, { -15946, 10, -4 }, { -19004, 10, -4 }, { 853, 10, -4 }, { 699, 10, -4 }, { -938, 10, -4 }, { 9051, 10, -4 }, { -8678, 10, -4 }, { 755, 10, -4 }, { 844, 10, -4 }, { 273, 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 "009A96A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 26335, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35614, 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 17545882629111509387", "10608611 8 18265612263722826356", "10967382 1 18338516335664109206", "11471102 20 18337670811095723036", "11578080 2 12513508459760323953", "11582403 64 16374895277024066671", "11640471 11 17559403448568378857", "11725454 13 16807539869791384199", "12236239 1 17774997930605139749", "12390115 104 18049737509706924780", "12730499 353 18188486849284384637", "13134695 92 17972870363560479390", "13140716 1 18336262440122661690", "13583140 156 17240469334300863081", "14787075 74 18200876296577350283", "15309172 13 18335703810584566923", "15342168 16 18336273422143599565", "15775835 57 18202000997629206445", "16945 1 18410293571517193134", "1741750 31 18269273633143234328", "1813 80 17338728058701491070", "18186145 218 18341614784947752372", "18219364 16 18334861610273492569", "19049666 15 17316759863796434053", "204376 136 18408888451048137743", "20510252 161 17907860952631250450", "21499 59 18411979157028018053", "21501502 16 18265048223000809534", "21524375 3 18342736321083510543", "21639500 275 18337944593738527357", "22094290 62 18410011035646494240", "22182937 141 18267871772718179272", "2255824 54 18269556035495433207", "23184049 59 18334575715970600016", "2334 1 18193838382466144798", "23419403 2 15003885937279254465", "23558518 356 17972036105076536362", "23559900 14 18272374205211515676", "238 59 17829568874123651877", "25 1 18410855425926789518", "2748010 2 18267029534343034886", "3060560 45 18268143167359258246", "350125 39 18193284206883021930", "474 4 18412825772149105233", "5104073 3 18191296277724428488", "6333272 397 18411140233903604059", "633830 44 18129955485329079101", "74978 22 18411983598187751806", "77492 1 17702937016462416535", "7832392 63 18338516443254517500", "81228 2 17828485008982827443", "8272917 22 18125445203138439909", "84936 182 18202274805910297016", "9981440 41 17269723070008860840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34176, 10, -2 }, { 685, 10, -2 }, { 297, 10, -2 }, { 96, 10, -2 }, { 59, 10, -2 }, { 96, 10, -2 }, { 1, 10, -2 }, { -498, 10, -2 }, { -15, 10, -2 }, { -111, 10, -2 }, { 8, 10, -2 }, { 97, 10, -2 }, { -31, 10, -2 }, { -17, 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 { 736699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1906, 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 "2010.05.05" }, value ivec { 1, 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 { "22", "1 -0.18", "10 -0.15", "11 -0.29", "12 0.41", "13 -0.15", "14 0.18", "15 -0.15", "16 0.18", "17 -0.15", "2 0.03", "22 0.15", "25 0.27", "26 0.36", "27 0.15", "3 -0.9", "31 0.15", "32 0.15", "4 -0.09", "5 -0.05", "6 0.14", "8 0.27", "9 -0.33" } }, { 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 { 18, 10, -1 } }, { 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 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "5 2 5 7 9 10 rings", "6 3 4 6 8 11 12 rings", "6 7 10 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }