PC-Compounds ::= { { id { id cid 464135 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 7, 8, 6, 14, 18, 5, 7, 10, 8, 11, 7, 9, 9, 15, 12, 16, 13, 17, 13, 19, 20, 21, 22, 23 }, order { double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 9343, 10, -4 }, { -1088, 10, -4 }, { 30601, 10, -4 }, { -7052, 10, -4 }, { -9874, 10, -4 }, { 17884, 10, -4 }, { 6912, 10, -4 }, { 1074, 10, -4 }, { 1491, 10, -3 }, { -17549, 10, -4 }, { -23152, 10, -4 }, { -3078, 10, -3 }, { -33575, 10, -4 }, { 42348, 10, -4 }, { 22619, 10, -4 }, { -15643, 10, -4 }, { -25572, 10, -4 }, { 31728, 10, -4 }, { -38911, 10, -4 }, { -43883, 10, -4 }, { 51287, 10, -4 }, { 42648, 10, -4 }, { 42917, 10, -4 } }, y { { 23731, 10, -4 }, { -28672, 10, -4 }, { 6577, 10, -4 }, { 6889, 10, -4 }, { -6774, 10, -4 }, { 1602, 10, -4 }, { 11707, 10, -4 }, { -16615, 10, -4 }, { -1145, 10, -3 }, { 16156, 10, -4 }, { -11202, 10, -4 }, { 11719, 10, -4 }, { -1932, 10, -4 }, { -1735, 10, -4 }, { -19095, 10, -4 }, { 26855, 10, -4 }, { -21796, 10, -4 }, { 16661, 10, -4 }, { 1892, 10, -3 }, { -5359, 10, -4 }, { 4586, 10, -4 }, { -7905, 10, -4 }, { -8173, 10, -4 } }, z { { 46, 10, -4 }, { 1, 10, -3 }, { 87, 10, -4 }, { 3, 10, -4 }, { 9, 10, -4 }, { 64, 10, -4 }, { 34, 10, -4 }, { 31, 10, -4 }, { 67, 10, -4 }, { -31, 10, -4 }, { -11, 10, -4 }, { -54, 10, -4 }, { -4, 10, -3 }, { -217, 10, -4 }, { 93, 10, -4 }, { -38, 10, -4 }, { -4, 10, -4 }, { 109, 10, -4 }, { -79, 10, -4 }, { -56, 10, -4 }, { -254, 10, -4 }, { -9259, 10, -4 }, { 8621, 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 "0007150700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 38939, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30467, 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 { "108231 29 18272932751794979688", "10967382 1 18410573946618233667", "11132069 177 18411695474406566144", "11471102 20 18338511942202761357", "12032990 46 18411707573382225438", "12423570 1 17703232922244567943", "13140716 1 18050570934565902787", "13380535 76 18408885109716906587", "14325111 11 18410573972409149440", "14614273 12 18188486848635668213", "14993402 34 18408602573893576572", "15196674 1 18410856538196614596", "15309172 13 18411145727113950219", "15536298 74 18199749150766196222", "15775835 57 18408606933174599105", "16945 1 18338516455601466091", "193761 8 17834113426200787684", "20201158 50 18410009918844116995", "20510252 161 18272652342107354056", "20511035 2 17912362327539447036", "20588541 1 18336267847122522637", "20645476 183 17823155560591338622", "21501502 16 18194115223046523099", "2334 1 18410855412952333666", "23402539 116 18271515451494933550", "23402655 69 18268977701860695149", "23419403 2 16040754934108570056", "23463225 33 18334853862426745186", "23559900 14 18343024407175497740", "2748010 2 18339082566598147862", "43471831 8 18335699382421031194", "5084963 1 18131071584083271617", "528886 8 18410849941126854633", "53812653 166 18342172250201699400", "54173680 148 18120938562099867074", "63268167 104 18339925900880750401", "7364860 26 18053945047952068262", "8809292 202 18188214315786194515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 531, 10, -2 }, { 226, 10, -2 }, { 6, 10, -1 }, { 253, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { -78, 10, -2 }, { 3, 10, -2 }, { -23, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 592508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 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 { "20", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.37", "15 0.15", "16 0.15", "17 0.15", "18 0.4", "19 0.15", "2 -0.57", "20 0.15", "3 -0.87", "4 0.09", "5 0.09", "6 0.11", "7 0.47", "8 0.47", "9 -0.14" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 4 5 10 11 12 13 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 14, 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 3 } } }