PC-Compounds ::= { { id { id cid 59692258 }, 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 { s, o, o, o, c, 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, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 3, 4, 8, 28, 6, 8, 9, 7, 12, 11, 15, 13, 10, 17, 11, 16, 18, 14, 19, 14, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, double, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, 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 { { 26534, 10, -4 }, { 26806, 10, -4 }, { 38413, 10, -4 }, { 23612, 10, -4 }, { -623, 10, -4 }, { -11279, 10, -4 }, { -24509, 10, -4 }, { 12607, 10, -4 }, { -3513, 10, -4 }, { -16717, 10, -4 }, { -27195, 10, -4 }, { -8389, 10, -4 }, { 15293, 10, -4 }, { 4815, 10, -4 }, { -36243, 10, -4 }, { -19613, 10, -4 }, { 413, 10, -3 }, { -37466, 10, -4 }, { -16238, 10, -4 }, { 25406, 10, -4 }, { 6911, 10, -4 }, { -36319, 10, -4 }, { -35991, 10, -4 }, { -45772, 10, -4 }, { -17696, 10, -4 }, { -30039, 10, -4 }, { -13337, 10, -4 }, { 32799, 10, -4 } }, y { { -5673, 10, -4 }, { -12612, 10, -4 }, { 261, 10, -3 }, { -15936, 10, -4 }, { 336, 10, -4 }, { 9647, 10, -4 }, { 494, 10, -3 }, { 5043, 10, -4 }, { -13408, 10, -4 }, { -17907, 10, -4 }, { -875, 10, -3 }, { 2339, 10, -3 }, { 18733, 10, -4 }, { 2789, 10, -3 }, { 14238, 10, -4 }, { -3254, 10, -3 }, { -21077, 10, -4 }, { -12323, 10, -4 }, { 30907, 10, -4 }, { 22679, 10, -4 }, { 38548, 10, -4 }, { 20637, 10, -4 }, { 20451, 10, -4 }, { 8828, 10, -4 }, { -36711, 10, -4 }, { -34629, 10, -4 }, { -3774, 10, -3 }, { -2039, 10, -3 } }, z { { 76, 10, -3 }, { -14007, 10, -4 }, { 1855, 10, -4 }, { 10596, 10, -4 }, { 243, 10, -4 }, { -16, 10, -4 }, { -207, 10, -4 }, { 436, 10, -4 }, { 305, 10, -4 }, { 112, 10, -4 }, { -144, 10, -4 }, { -77, 10, -4 }, { 372, 10, -4 }, { 117, 10, -4 }, { -519, 10, -4 }, { 173, 10, -4 }, { 19, 10, -4 }, { -283, 10, -4 }, { -275, 10, -4 }, { 484, 10, -4 }, { 61, 10, -4 }, { 8367, 10, -4 }, { -9533, 10, -4 }, { -635, 10, -4 }, { 10111, 10, -4 }, { -2453, 10, -4 }, { -7143, 10, -4 }, { -14897, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038ED4E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 448313, 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 { 30529, 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 { "10693767 8 17841692038541300623", "10967382 1 18338233752374768177", "11132069 177 18412540981642186952", "11578080 2 17243262111442681548", "11680986 33 18196646513435668097", "116883 192 18198340848270057559", "12382932 28 18413102887981729088", "12553582 1 18409726266155749410", "13140716 1 18338797917661561833", "14178342 30 18123177159194595321", "1420 336 18410293631404083843", "14790565 3 18123486993793381969", "15001771 113 18338801250677586985", "15309172 13 18267029345163838657", "15375462 175 18122630452791136706", "15375462 189 18114179731021568626", "15442244 35 18339079410145117499", "16752209 62 18048594824418347732", "16945 1 18338234869003026553", "17990270 104 18268995465059116094", "193761 8 18194400228412666873", "19591789 44 17907869400979465097", "19868273 325 18410294726383205087", "20028762 73 18201721774033543535", "20510252 161 18056194670386178808", "20511035 2 18129653235495311269", "20588541 1 18342740676217284924", "20645476 183 17822875090246623951", "20645477 70 17691964182523357783", "20905425 154 17980488084949308116", "21197605 99 14371425009328507722", "21501502 16 18193560192754449653", "23184049 29 18266176321519509559", "2334 1 18194402414387308345", "23402539 116 18198326395171797798", "23419403 2 16471975608079100929", "23463225 33 18335981969582833017", "23552423 10 18118120509539254925", "23557571 272 18271533069582702294", "23558518 356 18045782548895334081", "23559900 14 18341895161298993598", "2748010 2 18338795727455139285", "34934 24 18409440388948245680", "43471831 8 17832143823108411483", "589210 1 18193837274127186097", "7364860 26 18054227910303273408", "74978 22 18409726304910402429", "7832392 63 18410570716734099571", "81228 2 18268437840976028704", "8809292 202 18410577271097039566", "9709674 26 18343303699253891222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31551, 10, -2 }, { 499, 10, -2 }, { 32, 10, -1 }, { 75, 10, -2 }, { 116, 10, -2 }, { 25, 10, -2 }, { 7, 10, -2 }, { 92, 10, -2 }, { 7, 10, -2 }, { -122, 10, -2 }, { -3, 10, -2 }, { 35, 10, -2 }, { 21, 10, -2 }, { 8, 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 { 673772, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "20", "1 1.49", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "28 0.5", "3 -0.65", "4 -0.65", "7 -0.14", "8 -0.01", "9 -0.15" } }, { 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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 9 10 11 rings", "6 5 6 8 12 13 14 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 1 } } }