PC-Compounds ::= { { id { id cid 23497 }, 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, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 15, 15, 15 }, aid2 { 11, 15, 12, 24, 11, 14, 28, 7, 21, 22, 7, 8, 16, 17, 11, 18, 9, 10, 12, 19, 13, 20, 14, 14, 23, 25, 26, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 11, below 18, parity clockwise, 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, 26, 27, 28 }, conformers { { x { { -32583, 10, -4 }, { 31604, 10, -4 }, { -41399, 10, -4 }, { 46489, 10, -4 }, { -17458, 10, -4 }, { -8762, 10, -4 }, { -17443, 10, -4 }, { 6026, 10, -4 }, { 12022, 10, -4 }, { 13308, 10, -4 }, { -31884, 10, -4 }, { 25677, 10, -4 }, { 26964, 10, -4 }, { 33148, 10, -4 }, { -4571, 10, -3 }, { -11456, 10, -4 }, { -10799, 10, -4 }, { -13888, 10, -4 }, { 6158, 10, -4 }, { 8615, 10, -4 }, { -23082, 10, -4 }, { -8026, 10, -4 }, { 32667, 10, -4 }, { 24904, 10, -4 }, { -44855, 10, -4 }, { -5207, 10, -3 }, { -50069, 10, -4 }, { 49994, 10, -4 } }, y { { -1231, 10, -3 }, { -2177, 10, -3 }, { 8895, 10, -4 }, { 1681, 10, -4 }, { 19438, 10, -4 }, { 2676, 10, -4 }, { 5153, 10, -4 }, { 2375, 10, -4 }, { -9667, 10, -4 }, { 14147, 10, -4 }, { 1188, 10, -4 }, { -9947, 10, -4 }, { 13869, 10, -4 }, { 1822, 10, -4 }, { -17551, 10, -4 }, { -6845, 10, -4 }, { 10203, 10, -4 }, { -465, 10, -4 }, { -18808, 10, -4 }, { 23575, 10, -4 }, { 21047, 10, -4 }, { 22452, 10, -4 }, { 23108, 10, -4 }, { -2882, 10, -3 }, { -28351, 10, -4 }, { -15675, 10, -4 }, { -13124, 10, -4 }, { 10714, 10, -4 } }, z { { 195, 10, -4 }, { -4455, 10, -4 }, { -1872, 10, -4 }, { -3416, 10, -4 }, { -7596, 10, -4 }, { 8021, 10, -4 }, { -439, 10, -3 }, { 4948, 10, -4 }, { 1641, 10, -4 }, { 5505, 10, -4 }, { -1832, 10, -4 }, { -1188, 10, -4 }, { 2676, 10, -4 }, { -67, 10, -3 }, { 2431, 10, -4 }, { 12789, 10, -4 }, { 15773, 10, -4 }, { -13108, 10, -4 }, { 1225, 10, -4 }, { 8159, 10, -4 }, { -15949, 10, -4 }, { -9995, 10, -4 }, { 313, 10, -3 }, { -4313, 10, -4 }, { 3891, 10, -4 }, { -6271, 10, -4 }, { 11438, 10, -4 }, { -2566, 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 "00005BC900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 310781, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18409441488333591137", "11471102 20 18342172241738313140", "12032990 46 18412546526212766505", "12616999 72 18409173220892616062", "12932764 1 17677042443802162785", "13296908 3 18409727374578870211", "13705890 14 18341610391554898090", "14252887 29 17203618085926374364", "14576447 43 18272083937434612310", "15375462 189 17775281707199043867", "15477762 27 18412546522281646568", "17834074 16 18412544331743122895", "18186145 218 18040992912872324227", "193927 3 17345204307164811622", "19422 9 18272374170039218681", "19433438 38 18334855009103800902", "200 152 18131633395633015193", "20281475 54 18412829062246781491", "20645477 70 18272084946672896719", "20871999 31 18040705983888521695", "221490 88 18410860962255944946", "22485316 2 18413669106384137347", "23402539 116 17749100097769179284", "23402655 69 18336826403124213005", "23557571 272 18040147423022639221", "23559900 14 18337947883905255994", "2838139 119 16661223562864277924", "2871803 45 18261666056519763459", "3268164 11 17022894649571668807", "5104073 3 18412261722773493923", "58051976 378 18411695482922576398", "77779 3 18411700989297522489", "9709674 26 18408327704476834107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28023, 10, -2 }, { 852, 10, -2 }, { 185, 10, -2 }, { 75, 10, -2 }, { 379, 10, -2 }, { 34, 10, -2 }, { 4, 10, -2 }, { 252, 10, -2 }, { -78, 10, -2 }, { 11, 10, -2 }, { -17, 10, -2 }, { 4, 10, -2 }, { -1, 10, -1 }, { 67, 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 { 578023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1612, 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 { 2, 32, 23, 5, 29, 22, 36, 8, 33, 17, 28, 26, 21, 4, 13, 38, 12, 18, 3, 15, 1, 11, 34, 24, 35, 30, 7, 6, 25, 31, 9, 20, 14, 37, 27, 16, 10, 19 } } } } }, 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 -0.43", "10 -0.15", "11 0.66", "12 0.08", "13 -0.15", "14 0.08", "15 0.28", "19 0.15", "2 -0.53", "20 0.15", "21 0.36", "22 0.36", "23 0.15", "24 0.45", "28 0.45", "3 -0.57", "4 -0.53", "5 -0.99", "6 0.14", "7 0.33", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }