PC-Compounds ::= { { id { id cid 54716441 }, 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 }, element { o, o, o, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 11, 16, 8, 23, 9, 6, 9, 14, 13, 24, 25, 7, 10, 8, 12, 11, 11, 13, 17, 15, 18, 15, 19, 20, 21, 22, 26, 27, 28 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -32399, 10, -4 }, { -12033, 10, -4 }, { -25384, 10, -4 }, { -2542, 10, -4 }, { 4508, 10, -3 }, { 7949, 10, -4 }, { 467, 10, -3 }, { -942, 10, -3 }, { -16014, 10, -4 }, { 21488, 10, -4 }, { -19134, 10, -4 }, { 14926, 10, -4 }, { 31565, 10, -4 }, { 931, 10, -4 }, { 28291, 10, -4 }, { -37973, 10, -4 }, { 24424, 10, -4 }, { 12687, 10, -4 }, { 6155, 10, -4 }, { 7206, 10, -4 }, { -7989, 10, -4 }, { 36027, 10, -4 }, { -21644, 10, -4 }, { 52387, 10, -4 }, { 47476, 10, -4 }, { -48461, 10, -4 }, { -32919, 10, -4 }, { -3769, 10, -3 } }, y { { 6517, 10, -4 }, { 25506, 10, -4 }, { -19785, 10, -4 }, { -15371, 10, -4 }, { -3589, 10, -4 }, { -5605, 10, -4 }, { 8055, 10, -4 }, { 1197, 10, -3 }, { -11786, 10, -4 }, { -9304, 10, -4 }, { 2775, 10, -4 }, { 17668, 10, -4 }, { 35, 10, -3 }, { -29545, 10, -4 }, { 13826, 10, -4 }, { 8318, 10, -4 }, { -19757, 10, -4 }, { 28299, 10, -4 }, { -31573, 10, -4 }, { -32184, 10, -4 }, { -35868, 10, -4 }, { 21458, 10, -4 }, { 26681, 10, -4 }, { 3401, 10, -4 }, { -13403, 10, -4 }, { 11194, 10, -4 }, { 16323, 10, -4 }, { -967, 10, -4 } }, z { { -2939, 10, -4 }, { -2395, 10, -4 }, { -1663, 10, -4 }, { -452, 10, -4 }, { 1937, 10, -4 }, { -169, 10, -4 }, { -831, 10, -4 }, { -1786, 10, -4 }, { -1373, 10, -4 }, { 752, 10, -4 }, { -2041, 10, -4 }, { -563, 10, -4 }, { 1009, 10, -4 }, { 233, 10, -4 }, { 351, 10, -4 }, { 993, 10, -3 }, { 1284, 10, -4 }, { -106, 10, -3 }, { 9634, 10, -4 }, { -8337, 10, -4 }, { -73, 10, -4 }, { 54, 10, -3 }, { -3332, 10, -4 }, { 2123, 10, -4 }, { 2417, 10, -4 }, { 8721, 10, -4 }, { 15443, 10, -4 }, { 1574, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E81900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 617905, 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 { 35549, 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 { "10967382 1 18338516343900563998", "11132069 177 18412538816968016320", "11471102 20 18338513028507733885", "12251169 10 18411704274625887065", "12382932 28 18412265068521498121", "13140716 1 18410577326783778809", "13221675 6 18409449158996988522", "13380535 76 18412261718436600575", "13897977 150 18411415116036852493", "14325111 11 18338796822555839628", "14790565 3 18267040395952154516", "15196674 1 18338796822460692708", "15309172 13 18410297994969316497", "15375462 189 18040426668953320010", "15442244 35 18338514248399609194", "15775835 57 18409733962652539920", "16945 1 18338511933011323117", "17804303 29 18412828010396538188", "18186145 218 18413671309586484708", "193761 8 17689996734891685500", "19591789 44 18050856519926756494", "20510252 161 18199751508233438369", "20588541 1 18412266099207978615", "20645476 183 17896339067209793750", "21267235 1 18338242655715787967", "21501502 16 18267022937019969684", "2334 1 18266177425368023359", "23402539 116 18342727516384645364", "23419403 2 15464289831298662095", "23463225 33 18335701675795942796", "23493267 7 17385997322220925489", "23559900 14 18343022229595566460", "2748010 2 18337952414847599607", "335352 9 18410854322167615604", "43471831 8 18191302680824411826", "5104073 3 18338794619675272728", "528886 8 18411412912544562891", "53812653 166 18341891879194932178", "54173680 148 18192712460821124410", "58807428 26 18410005529208628282", "69090 78 18342170072552903983", "7364860 26 18125439705021664598", "81228 2 17905312275903631667", "8809292 202 18334859437231050394" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3017, 10, -1 }, { 575, 10, -2 }, { 255, 10, -2 }, { 67, 10, -2 }, { 132, 10, -2 }, { 96, 10, -2 }, { -6, 10, -2 }, { -96, 10, -2 }, { -94, 10, -2 }, { -59, 10, -2 }, { 11, 10, -2 }, { -24, 10, -2 }, { -7, 10, -2 }, { -21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 651427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1664, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "22", "1 -0.36", "10 -0.15", "11 0.09", "12 -0.15", "13 0.1", "14 0.3", "15 -0.15", "16 0.28", "17 0.15", "18 0.15", "2 -0.53", "22 0.15", "23 0.45", "24 0.4", "25 0.4", "3 -0.57", "4 -0.48", "5 -0.9", "6 0.12", "7 0.03", "8 0.05", "9 0.62" } }, { 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 { 1, 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 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 4 6 7 8 9 11 rings", "6 6 7 10 12 13 15 rings" } } }, count { heavy-atom 16, 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 14 } } }