PC-Compounds ::= { { id { id cid 906542 }, 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 }, element { o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 13, 7, 9, 14, 11, 13, 16, 10, 12, 9, 13, 12, 15, 19, 10, 11, 15, 21, 22, 23, 17, 24, 25, 26, 18, 27, 20, 28, 20, 29, 30 }, order { double, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, 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, 28, 29, 30 }, conformers { { x { { 14834, 10, -4 }, { 48471, 10, -4 }, { 4159, 10, -4 }, { 3245, 10, -3 }, { -2988, 10, -4 }, { 2698, 10, -3 }, { -9056, 10, -4 }, { -28166, 10, -4 }, { 14245, 10, -4 }, { 9656, 10, -4 }, { 19226, 10, -4 }, { -12026, 10, -4 }, { 36497, 10, -4 }, { 6994, 10, -4 }, { -26018, 10, -4 }, { 42938, 10, -4 }, { -36032, 10, -4 }, { -49202, 10, -4 }, { -41095, 10, -4 }, { -51868, 10, -4 }, { 11724, 10, -4 }, { -2129, 10, -4 }, { 1373, 10, -3 }, { 38858, 10, -4 }, { 4903, 10, -3 }, { 49348, 10, -4 }, { -34052, 10, -4 }, { -57378, 10, -4 }, { -42636, 10, -4 }, { -62056, 10, -4 } }, y { { 26368, 10, -4 }, { -5849, 10, -4 }, { -19944, 10, -4 }, { 10718, 10, -4 }, { 6246, 10, -4 }, { -12873, 10, -4 }, { -16761, 10, -4 }, { 13304, 10, -4 }, { -10542, 10, -4 }, { 3582, 10, -4 }, { 14977, 10, -4 }, { -412, 10, -3 }, { -2869, 10, -4 }, { -34205, 10, -4 }, { -19, 10, -4 }, { 20845, 10, -4 }, { -9556, 10, -4 }, { -5102, 10, -4 }, { 17258, 10, -4 }, { 8545, 10, -4 }, { -37027, 10, -4 }, { -40169, 10, -4 }, { -36849, 10, -4 }, { 3098, 10, -3 }, { 19546, 10, -4 }, { 19341, 10, -4 }, { -20218, 10, -4 }, { -12249, 10, -4 }, { 27998, 10, -4 }, { 12244, 10, -4 } }, z { { 342, 10, -4 }, { -448, 10, -4 }, { 247, 10, -4 }, { -34, 10, -4 }, { 139, 10, -4 }, { -74, 10, -4 }, { 12, 10, -3 }, { -37, 10, -4 }, { 94, 10, -4 }, { 139, 10, -4 }, { 169, 10, -4 }, { 83, 10, -4 }, { -202, 10, -4 }, { 11, 10, -3 }, { -18, 10, -4 }, { -1, 10, -2 }, { -72, 10, -4 }, { -157, 10, -4 }, { -119, 10, -4 }, { -182, 10, -4 }, { -9352, 10, -4 }, { 1243, 10, -4 }, { 8328, 10, -4 }, { 9, 10, -3 }, { -9101, 10, -4 }, { 8645, 10, -4 }, { -52, 10, -4 }, { -203, 10, -4 }, { -135, 10, -4 }, { -247, 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 "000DD52E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 510713, 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 { 45726, 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 { "10411042 1 17689998929541807338", "10608611 8 18335981970273922981", "10616163 171 18411981390812555687", "10693767 8 17986951847616977510", "10967382 1 18410856525290620202", "11471102 20 18411135827050834901", "12107183 9 17620477905182044625", "12236239 1 17775283846129511625", "12403259 415 18261106366087869533", "12592029 89 18409167688326269395", "12644460 14 18261111807742706131", "13140716 1 18409161151512430874", "138480 1 17906170646645873195", "14178342 30 17834095817473223464", "14341114 176 18336272309867986297", "14415576 193 18409451371121436925", "14790565 3 18409454704122274732", "15099037 51 18411140225577569414", "15196674 1 18410574006652849765", "15442244 35 17980200777792040259", "15536298 74 18342176665369972765", "1601671 61 18337391535052597108", "18186145 218 18410569578552032885", "19591789 44 18410291380851789686", "19784866 9 18340768148199146907", "200 152 18131347514705654353", "20645477 70 18272089345046403503", "21267235 1 18411990143253882127", "21421861 104 17681553632262232050", "21524375 3 18334575771673449019", "21709351 56 18411130334178021477", "221490 88 18337400352905844619", "23227448 37 18342174522503331711", "23402539 116 18272926128780985044", "23402655 69 18272088313953376965", "23557571 272 13542466427936775259", "23558518 356 17540248074885221832", "23559900 14 18196086647184629067", "25 1 18336262366512293799", "3004659 81 18261118431563490598", "3060560 45 18413107238762793342", "335352 9 18410575089812744854", "34934 24 18339357599957403184", "350125 39 18266464389529268115", "3545911 37 18409168780017790069", "4214541 1 18410855452197863525", "474 4 18410012130757555843", "4990 188 18060145327201552142", "5104073 3 18409449202094537377", "543358 83 18196657293903489577", "58051976 378 18342174436783138727", "59755656 215 18335138640402079303", "6138700 20 18339083658295775262", "633830 44 18342737407731329455", "69090 78 18340484564251289663", "7364860 26 18339924792758446151", "77779 3 18410856555782776109", "8272917 22 18341054004169320695", "9709674 26 18410299086487738507", "9999458 23 18113338617959750878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36997, 10, -2 }, { 984, 10, -2 }, { 274, 10, -2 }, { 58, 10, -2 }, { 467, 10, -2 }, { 106, 10, -2 }, { 0, 10, 0 }, { -376, 10, -2 }, { -12, 10, -2 }, { -146, 10, -2 }, { 2, 10, -2 }, { 5, 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 "2012.11.26" }, value fval { 812348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1954, 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, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.45", "11 0.63", "12 0.57", "13 0.84", "14 0.37", "15 0.4", "16 0.3", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.38", "30 0.15", "4 -0.42", "5 -0.66", "6 -0.66", "7 -0.49", "8 -0.62", "9 0.5" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "3 5 7 12 cation", "6 3 5 7 9 10 12 rings", "6 4 6 9 10 11 13 rings", "6 8 15 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }