PC-Compounds ::= { { id { id cid 23354392 }, 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 }, element { f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 13, 10, 6, 10, 20, 7, 8, 7, 11, 12, 9, 10, 15, 16, 13, 21, 14, 14, 22, 17, 23, 18, 24, 19, 25, 19, 26, 27 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 18341, 10, -4 }, { 54344, 10, -4 }, { -12639, 10, -4 }, { 9306, 10, -4 }, { -163, 10, -4 }, { 18444, 10, -4 }, { 13576, 10, -4 }, { -8715, 10, -4 }, { -23165, 10, -4 }, { -4297, 10, -4 }, { 3216, 10, -3 }, { 22711, 10, -4 }, { 41164, 10, -4 }, { 36448, 10, -4 }, { -31185, 10, -4 }, { -2876, 10, -3 }, { -44799, 10, -4 }, { -42375, 10, -4 }, { -50395, 10, -4 }, { 12867, 10, -4 }, { 35911, 10, -4 }, { 43465, 10, -4 }, { -26947, 10, -4 }, { -22631, 10, -4 }, { -51041, 10, -4 }, { -46734, 10, -4 }, { -60995, 10, -4 } }, y { { -27601, 10, -4 }, { 3048, 10, -4 }, { 25843, 10, -4 }, { 19159, 10, -4 }, { -7154, 10, -4 }, { 8643, 10, -4 }, { -44, 10, -2 }, { 2584, 10, -4 }, { -613, 10, -4 }, { 17054, 10, -4 }, { 11258, 10, -4 }, { -14953, 10, -4 }, { 659, 10, -4 }, { -12437, 10, -4 }, { 4788, 10, -4 }, { -9019, 10, -4 }, { 1784, 10, -4 }, { -12023, 10, -4 }, { -6621, 10, -4 }, { 28638, 10, -4 }, { 21432, 10, -4 }, { -20694, 10, -4 }, { 11309, 10, -4 }, { -13267, 10, -4 }, { 5979, 10, -4 }, { -18562, 10, -4 }, { -8961, 10, -4 } }, z { { 1993, 10, -4 }, { 462, 10, -4 }, { -3583, 10, -4 }, { -16, 10, -2 }, { 346, 10, -4 }, { -567, 10, -4 }, { 261, 10, -4 }, { -443, 10, -4 }, { 36, 10, -4 }, { -1945, 10, -4 }, { -505, 10, -4 }, { 1159, 10, -4 }, { 398, 10, -4 }, { 1222, 10, -4 }, { 10089, 10, -4 }, { -9587, 10, -4 }, { 1052, 10, -3 }, { -9156, 10, -4 }, { 898, 10, -4 }, { -2412, 10, -4 }, { -1172, 10, -4 }, { 1926, 10, -4 }, { 17682, 10, -4 }, { -17494, 10, -4 }, { 18355, 10, -4 }, { -16653, 10, -4 }, { 1233, 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 "01645C1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 526001, 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 { 30477, 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 { "10090160 65 18114181951799475334", "11471102 20 18335420196555900364", "11578080 2 17772722001792449417", "11806522 49 18409446994570841732", "12107183 9 17552651253104341355", "12236239 1 18059859489176300371", "12251169 10 18202285801321395169", "12553582 1 18410847767857584927", "12670546 56 17775280586661005217", "13140716 1 18192713569064670112", "13167823 11 18202283619451881935", "13544653 18 18259988154140357285", "13583140 156 13830125088175100333", "13760787 5 18260552263592835660", "13862211 1 18408599271375176618", "14251717 144 18410009965862196326", "14252887 29 18130798836485641054", "14386348 63 17603590742066340155", "14576447 43 18270108145257367791", "14787075 74 18341612659429785104", "15196674 1 18337671914965640996", "15375462 189 18343021090426601553", "16945 1 18335701663085237628", "17357779 13 18041265630648381709", "1813 80 18187941555218902565", "200 152 18412821395862007277", "20281475 54 18343297041970088615", "20645477 70 18187361086251953837", "21267235 1 18411990169029038678", "21421861 104 18043247929379449898", "21641784 216 17895209770142667348", "2255824 54 18266463281037672980", "23175994 123 17676210191141897581", "23402539 116 18334289859842332932", "26918003 58 17822013120480290553", "2748010 2 18193550061174492484", "2871803 45 18334573516915721998", "33824 294 18407477760830062578", "34797466 226 16128102276855591136", "34934 24 18337669703268577681", "474229 33 18335982047546398034", "5104073 3 18265890264266239168", "602551 16 15625649630768970391", "7495541 125 16515979171233959053", "83771 10 18410854347858421077", "9709674 26 18335427815859915362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36063, 10, -2 }, { 98, 10, -1 }, { 201, 10, -2 }, { 82, 10, -2 }, { 109, 10, -2 }, { 15, 10, -2 }, { -3, 10, -2 }, { -228, 10, -2 }, { -69, 10, -2 }, { -73, 10, -2 }, { 17, 10, -2 }, { 79, 10, -2 }, { -4, 10, -2 }, { -64, 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 { 804331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1907, 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 { 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 { "27", "1 -0.19", "10 0.63", "11 -0.15", "12 0.19", "13 0.19", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.55", "5 -0.63", "6 0.12", "7 0.18", "8 0.36", "9 0.09" } }, { 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 3 acceptor", "1 4 donor", "1 5 acceptor", "6 4 5 6 7 8 10 rings", "6 6 7 11 12 13 14 rings", "6 9 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 2 } } }