PC-Compounds ::= { { id { id cid 5281220 }, 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 { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 8, 9, 11, 28, 10, 16, 29, 19, 30, 21, 31, 8, 10, 11, 13, 10, 12, 15, 14, 22, 16, 23, 17, 18, 16, 24, 19, 25, 20, 26, 21, 21, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 9, ltop 1, lbottom 10, right 12, rtop 14, rbottom 22, parity same, type planar } }, 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 { { 4661, 10, -4 }, { 45538, 10, -4 }, { 17022, 10, -4 }, { 46125, 10, -4 }, { -47434, 10, -4 }, { -58714, 10, -4 }, { 25174, 10, -4 }, { 18319, 10, -4 }, { 2422, 10, -4 }, { 15208, 10, -4 }, { 38927, 10, -4 }, { -962, 10, -3 }, { 25056, 10, -4 }, { -22534, 10, -4 }, { 45885, 10, -4 }, { 39022, 10, -4 }, { -28912, 10, -4 }, { -2801, 10, -3 }, { -41128, 10, -4 }, { -40224, 10, -4 }, { -46783, 10, -4 }, { -10488, 10, -4 }, { 19743, 10, -4 }, { 56754, 10, -4 }, { -2455, 10, -3 }, { -22994, 10, -4 }, { -44518, 10, -4 }, { 39089, 10, -4 }, { 55609, 10, -4 }, { -55722, 10, -4 }, { -61065, 10, -4 } }, y { { 4893, 10, -4 }, { -1808, 10, -3 }, { -28182, 10, -4 }, { 29712, 10, -4 }, { 742, 10, -3 }, { 12248, 10, -4 }, { -5613, 10, -4 }, { 6477, 10, -4 }, { -8805, 10, -4 }, { -16246, 10, -4 }, { -63, 10, -2 }, { -14535, 10, -4 }, { 18494, 10, -4 }, { -7481, 10, -4 }, { 5806, 10, -4 }, { 18079, 10, -4 }, { -3347, 10, -4 }, { -5143, 10, -4 }, { 3321, 10, -4 }, { 1526, 10, -4 }, { 5758, 10, -4 }, { -25363, 10, -4 }, { 27912, 10, -4 }, { 5711, 10, -4 }, { -522, 10, -3 }, { -8396, 10, -4 }, { 3358, 10, -4 }, { -25354, 10, -4 }, { 27632, 10, -4 }, { 11846, 10, -4 }, { 13033, 10, -4 } }, z { { 1206, 10, -4 }, { -2028, 10, -4 }, { -1313, 10, -4 }, { 758, 10, -4 }, { -20232, 10, -4 }, { 4702, 10, -4 }, { -364, 10, -4 }, { 661, 10, -4 }, { 508, 10, -4 }, { -518, 10, -4 }, { -104, 10, -3 }, { 734, 10, -4 }, { 106, 10, -3 }, { 1743, 10, -4 }, { -647, 10, -4 }, { 396, 10, -4 }, { -9831, 10, -4 }, { 14245, 10, -4 }, { -8877, 10, -4 }, { 15199, 10, -4 }, { 3639, 10, -4 }, { 157, 10, -4 }, { 1863, 10, -4 }, { -1151, 10, -4 }, { -19612, 10, -4 }, { 2332, 10, -3 }, { 25013, 10, -4 }, { -216, 10, -3 }, { 2, 10, -2 }, { -17702, 10, -4 }, { 14107, 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 "005095C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 613143, 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 { 45781, 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 17834961867453888510", "11471102 20 18411981347588140854", "11543360 7 15267065899365405384", "11595378 159 14706919644602020806", "11796584 16 13542474137181466980", "12236239 1 17703790289225722835", "12403259 415 18114186345181572143", "12616971 3 17989209226703020195", "12730499 353 18333735697882986571", "13140716 1 18337111267378967514", "13675066 3 17967537899505778122", "14790565 3 17686911918262482692", "14848178 96 18199183073997754856", "15081414 286 18335707169413218188", "15196674 1 18411703222284936059", "15375358 24 18113613486986473359", "1601671 61 18114185297848291140", "1813 80 17484818017026863718", "18186145 218 18341059604954263718", "19784866 34 18341331192620717032", "19862831 5 17203610389171062475", "200 152 17917707989943940971", "20157964 124 18340207402159969163", "20612939 158 18413953884264512804", "20645477 56 18040437672854899043", "20645477 70 18413392016543078086", "21033648 144 18410287051334708717", "21033648 29 17603579712727565069", "21033650 10 15338300998507890226", "21065201 7 16515408439042676771", "22122407 14 18199485289825154161", "231179 274 18259701198722229234", "23402539 116 16988838354901077215", "23402655 69 18201437021241671260", "23557571 272 16950570939296887415", "23559900 14 18342176670440705482", "2838139 119 18194114128453082653", "335352 9 18411984676794359646", "34797466 226 14333124216978013008", "474 4 18413392054997005466", "5104073 3 18334011730756156834", "57724786 102 18335993024897757297", "602551 16 16154003433589745771", "633830 44 18059310815224750686", "8272917 22 18271248226898321382", "90127 26 17967533479963350953", "9971528 1 17988642957172636018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1199, 10, -2 }, { 22, 10, -1 }, { 108, 10, -2 }, { 556, 10, -2 }, { 11, 10, -2 }, { 11, 10, -2 }, { 55, 10, -1 }, { 46, 10, -2 }, { -323, 10, -2 }, { 2, 10, -2 }, { 188, 10, -2 }, { 12, 10, -2 }, { 41, 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 { 890471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2109, 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 { "31", "1 -0.16", "10 0.47", "11 0.08", "12 -0.18", "13 -0.15", "14 0.03", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "31 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.09", "8 0.08", "9 0.09" } }, { 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 { 12, 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 1 7 8 9 10 rings", "6 14 17 18 19 20 21 rings", "6 7 8 11 13 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 183 } } }