PC-Compounds ::= { { id { id cid 38240 }, 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, 29, 30, 31, 32, 33, 34, 35 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 13, 10, 15, 11, 16, 12, 25, 26, 6, 7, 8, 12, 17, 18, 11, 19, 10, 20, 10, 11, 21, 22, 14, 23, 24, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 23825, 10, -4 }, { 10088, 10, -4 }, { 1023, 10, -3 }, { -54263, 10, -4 }, { -16963, 10, -4 }, { -31609, 10, -4 }, { -10078, 10, -4 }, { -1015, 10, -3 }, { 10437, 10, -4 }, { 3551, 10, -4 }, { 3621, 10, -4 }, { -39962, 10, -4 }, { 32582, 10, -4 }, { 46905, 10, -4 }, { 10813, 10, -4 }, { 10973, 10, -4 }, { -34163, 10, -4 }, { -34197, 10, -4 }, { -15342, 10, -4 }, { -1547, 10, -3 }, { -37689, 10, -4 }, { -37481, 10, -4 }, { 30822, 10, -4 }, { 30728, 10, -4 }, { -56484, 10, -4 }, { -5669, 10, -3 }, { 53912, 10, -4 }, { 48796, 10, -4 }, { 48895, 10, -4 }, { 777, 10, -4 }, { 16104, 10, -4 }, { 16361, 10, -4 }, { 16209, 10, -4 }, { 945, 10, -4 }, { 16583, 10, -4 } }, y { { -62, 10, -4 }, { -23975, 10, -4 }, { 23919, 10, -4 }, { -85, 10, -4 }, { 56, 10, -4 }, { 105, 10, -4 }, { 12115, 10, -4 }, { -12045, 10, -4 }, { -27, 10, -4 }, { -12087, 10, -4 }, { 12074, 10, -4 }, { 131, 10, -4 }, { -79, 10, -4 }, { 32, 10, -4 }, { -29628, 10, -4 }, { 29555, 10, -4 }, { 8846, 10, -4 }, { -8633, 10, -4 }, { 21578, 10, -4 }, { -21475, 10, -4 }, { 9019, 10, -4 }, { -8581, 10, -4 }, { -9037, 10, -4 }, { 8783, 10, -4 }, { -8311, 10, -4 }, { 7953, 10, -4 }, { 19, 10, -4 }, { 8878, 10, -4 }, { -8715, 10, -4 }, { -31735, 10, -4 }, { -22897, 10, -4 }, { -39029, 10, -4 }, { 22783, 10, -4 }, { 31724, 10, -4 }, { 3892, 10, -3 } }, z { { 2639, 10, -4 }, { -5, 10, -4 }, { 18, 10, -4 }, { 2008, 10, -4 }, { -519, 10, -3 }, { -7996, 10, -4 }, { -3876, 10, -4 }, { -3879, 10, -4 }, { 59, 10, -4 }, { -1255, 10, -4 }, { -1253, 10, -4 }, { 4886, 10, -4 }, { -8611, 10, -4 }, { -3712, 10, -4 }, { 13068, 10, -4 }, { 13098, 10, -4 }, { -14137, 10, -4 }, { -14126, 10, -4 }, { -4875, 10, -4 }, { -4883, 10, -4 }, { 10883, 10, -4 }, { 11058, 10, -4 }, { -14676, 10, -4 }, { -14789, 10, -4 }, { -359, 10, -3 }, { -3775, 10, -4 }, { -12108, 10, -4 }, { 2459, 10, -4 }, { 2569, 10, -4 }, { 16897, 10, -4 }, { 19889, 10, -4 }, { 12432, 10, -4 }, { 1992, 10, -3 }, { 16914, 10, -4 }, { 1248, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000956000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 605499, 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 { 30455, 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 { "10366900 7 18260267465049591305", "108231 29 18412829109760576920", "11471102 20 18410853265853593429", "11680986 33 18051692436705724352", "13140716 1 18266169724565475867", "13380536 305 18338234976366847908", "13862211 1 18410851053602908334", "14790565 3 18410303513897738668", "14911166 2 18411981377251836284", "15048467 5 15841550782282165776", "15375462 189 18410849932879999599", "15490181 8 17546150265666149524", "16945 1 18338780274136278733", "18186145 218 18340194302051014509", "187816 3 18410864256917451588", "193761 8 17762617291999934884", "19784866 9 18259985937831847834", "20344682 1 17385726897857061495", "20511035 2 17908149020430194452", "20588541 1 18334017185369844775", "20645476 183 17677061256059872742", "20645477 70 18191293898101744351", "21041028 32 18124030126845989395", "21501502 16 18048030775169550509", "2334 1 17905599252859743701", "23402539 116 18202277001128591486", "23419403 2 16084506640698682948", "23558518 356 17906163310709486294", "23559900 14 18340487863930709964", "2748010 2 18047744090244483687", "3250762 1 17762623193474838658", "537710 114 18408046199735539180", "53812653 166 18410008866297691059", "568465 68 18044404757414102851", "58807428 26 18122598785955228288", "81228 2 18128560201316676976", "9999458 23 18335421313474264021" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30668, 10, -2 }, { 697, 10, -2 }, { 271, 10, -2 }, { 99, 10, -2 }, { 481, 10, -2 }, { 2, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { -69, 10, -2 }, { -171, 10, -2 }, { 145, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 617239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1828, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 3, 4, 5, 6, 2, 10, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 0.08", "11 0.08", "12 0.27", "13 0.28", "15 0.28", "16 0.28", "19 0.15", "2 -0.36", "20 0.15", "25 0.36", "26 0.36", "3 -0.36", "4 -0.99", "5 -0.14", "6 0.14", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 6, 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 acceptor", "1 4 cation", "1 4 donor", "6 5 7 8 9 10 11 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 } } }