PC-Compounds ::= { { id { id cid 24100 }, 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 }, element { f, f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15 }, aid2 { 16, 16, 16, 7, 13, 9, 13, 13, 24, 25, 8, 9, 17, 10, 11, 18, 19, 14, 20, 15, 21, 14, 15, 16, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 17, parity any, type tetrahedral } }, 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 }, conformers { { x { { 43594, 10, -4 }, { 40507, 10, -4 }, { 39645, 10, -4 }, { -27999, 10, -4 }, { -40535, 10, -4 }, { -48603, 10, -4 }, { -20954, 10, -4 }, { -6139, 10, -4 }, { -27548, 10, -4 }, { 2904, 10, -4 }, { -1469, 10, -4 }, { 21286, 10, -4 }, { -39492, 10, -4 }, { 16617, 10, -4 }, { 12242, 10, -4 }, { 35945, 10, -4 }, { -22838, 10, -4 }, { -28828, 10, -4 }, { -21883, 10, -4 }, { -617, 10, -4 }, { -8322, 10, -4 }, { 23502, 10, -4 }, { 15787, 10, -4 }, { -57563, 10, -4 }, { -46696, 10, -4 } }, y { { 8348, 10, -4 }, { -12611, 10, -4 }, { -5837, 10, -4 }, { -4919, 10, -4 }, { 4457, 10, -4 }, { -1401, 10, -3 }, { 6954, 10, -4 }, { 4498, 10, -4 }, { 11298, 10, -4 }, { 14673, 10, -4 }, { -7952, 10, -4 }, { -47, 10, -4 }, { -4552, 10, -4 }, { 12402, 10, -4 }, { -10225, 10, -4 }, { -2478, 10, -4 }, { 14233, 10, -4 }, { 22168, 10, -4 }, { 8328, 10, -4 }, { 2442, 10, -3 }, { -16, 10, -1 }, { 20455, 10, -4 }, { -19951, 10, -4 }, { -14761, 10, -4 }, { -20586, 10, -4 } }, z { { 2301, 10, -4 }, { 6944, 10, -4 }, { -13701, 10, -4 }, { 7437, 10, -4 }, { -9176, 10, -4 }, { 37, 10, -2 }, { 3882, 10, -4 }, { 261, 10, -3 }, { -9081, 10, -4 }, { 565, 10, -3 }, { -1605, 10, -4 }, { 256, 10, -4 }, { 93, 10, -4 }, { 4471, 10, -4 }, { -278, 10, -3 }, { -999, 10, -4 }, { 11878, 10, -4 }, { -9417, 10, -4 }, { -17985, 10, -4 }, { 8925, 10, -4 }, { -412, 10, -3 }, { 6878, 10, -4 }, { -6091, 10, -4 }, { -991, 10, -4 }, { 11181, 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 "00005E2400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 308704, 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 { 20297, 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 { "11089746 13 13767918057132943590", "11401426 45 18272642437596030553", "11543360 7 17023194850252303190", "11806522 49 18343301495898491489", "12032990 46 18272656727120879956", "12236239 1 16558752317449845483", "12670546 56 16226034588057055012", "13675066 3 16702306736935716129", "13690532 89 18413107247268045754", "14252887 29 17489875920827100630", "16945 1 18059855043452612816", "17834072 33 13406797757041848233", "18186145 218 18409173181900403968", "19026448 5 16805321067868600472", "19433438 38 18187079538419158671", "1986462 14 18187363212355808453", "200 152 17917703613678240949", "20281475 54 18338521832916228226", "20645477 70 18412265004556184358", "20871999 31 17676201377963678949", "21267235 1 18343029878246518398", "22094290 60 17822008701180690237", "221490 88 18194123151535221531", "22485316 2 18334290963638313602", "23402539 116 17312814975095168039", "23402655 69 18272928297956078549", "23557571 272 18040434365693125877", "23559900 14 18260261920078111098", "265663 24 16805319994042302610", "2748010 2 18126565849936354192", "296302 2 8430313549867783241", "5104073 3 18342455911221740977", "8809292 202 18335143154349813115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29162, 10, -2 }, { 895, 10, -2 }, { 136, 10, -2 }, { 89, 10, -2 }, { 79, 10, -2 }, { 9, 10, -2 }, { 15, 10, -2 }, { -24, 10, -1 }, { 61, 10, -2 }, { 6, 10, -2 }, { -11, 10, -2 }, { 4, 10, -2 }, { 2, 10, -2 }, { 58, 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 { 628717, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1629, 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 { 3, 5, 4, 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 -0.34", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.65", "14 -0.15", "15 -0.15", "16 1.16", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.4", "3 -0.34", "4 -0.43", "5 -0.7", "6 -0.85", "7 0.42", "8 -0.14", "9 0.25" } }, { 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 { 26, 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 { "4", "1 6 donor", "3 5 6 13 cation", "5 4 5 7 9 13 rings", "6 8 10 11 12 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }