PC-Compounds ::= { { id { id cid 2566 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 16, 16, 16 }, aid2 { 5, 8, 12, 15, 15, 15, 16, 28, 6, 9, 10, 7, 17, 18, 8, 11, 12, 19, 20, 21, 22, 23, 24, 13, 25, 14, 14, 26, 27, 29, 30, 31 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7988, 10, -4 }, { -16331, 10, -4 }, { -22284, 10, -4 }, { -35982, 10, -4 }, { 21143, 10, -4 }, { 29196, 10, -4 }, { 18257, 10, -4 }, { 6653, 10, -4 }, { 19073, 10, -4 }, { 27963, 10, -4 }, { 1858, 10, -3 }, { -5023, 10, -4 }, { 6867, 10, -4 }, { -4864, 10, -4 }, { -24786, 10, -4 }, { -46453, 10, -4 }, { 36367, 10, -4 }, { 34443, 10, -4 }, { 28608, 10, -4 }, { 1382, 10, -3 }, { 12829, 10, -4 }, { 37966, 10, -4 }, { 22026, 10, -4 }, { 28847, 10, -4 }, { 27668, 10, -4 }, { 6835, 10, -4 }, { -13844, 10, -4 }, { -36913, 10, -4 }, { -44351, 10, -4 }, { -47236, 10, -4 }, { -55843, 10, -4 } }, y { { 11247, 10, -4 }, { -3237, 10, -4 }, { 732, 10, -4 }, { 7696, 10, -4 }, { 14652, 10, -4 }, { 1614, 10, -4 }, { -8329, 10, -4 }, { -2215, 10, -4 }, { 22197, 10, -4 }, { 2378, 10, -3 }, { -21918, 10, -4 }, { -9312, 10, -4 }, { -29288, 10, -4 }, { -23021, 10, -4 }, { 1714, 10, -4 }, { 13688, 10, -4 }, { -166, 10, -4 }, { 1388, 10, -4 }, { 2536, 10, -3 }, { 15966, 10, -4 }, { 31072, 10, -4 }, { 2675, 10, -3 }, { 32829, 10, -4 }, { 18784, 10, -4 }, { -26786, 10, -4 }, { -39977, 10, -4 }, { -28971, 10, -4 }, { 7895, 10, -4 }, { 12818, 10, -4 }, { 24225, 10, -4 }, { 8622, 10, -4 } }, z { { 515, 10, -3 }, { 9428, 10, -4 }, { -12693, 10, -4 }, { 4688, 10, -4 }, { -105, 10, -4 }, { -2205, 10, -4 }, { -1445, 10, -4 }, { 2989, 10, -4 }, { -13299, 10, -4 }, { 10098, 10, -4 }, { -4009, 10, -4 }, { 5043, 10, -4 }, { -2088, 10, -4 }, { 242, 10, -3 }, { -716, 10, -4 }, { -3255, 10, -4 }, { 5883, 10, -4 }, { -11804, 10, -4 }, { -17651, 10, -4 }, { -20627, 10, -4 }, { -11759, 10, -4 }, { 6783, 10, -4 }, { 11822, 10, -4 }, { 19813, 10, -4 }, { -7376, 10, -4 }, { -4043, 10, -4 }, { 3881, 10, -4 }, { 14796, 10, -4 }, { -1394, 10, -3 }, { -472, 10, -4 }, { -896, 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 "00000A0600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 472871, 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 { 30546, 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 { "1 1 18410855460297252766", "11471102 20 18338516314094320727", "12500047 106 18197216073707884800", "12654215 9 18263365798036989614", "12730499 353 18409456877786481715", "13140716 1 18409443726101028682", "13380536 305 18411704244534885002", "14614273 12 17694509543182302210", "15279308 100 18337681926682010268", "16945 1 18342465820180907370", "17134986 127 18263655102770853180", "18186145 218 18343312469692998057", "20511035 2 18267025136349323158", "20606313 2 18265333910913202127", "20645477 70 18270679741359575631", "20820808 20 18342453742474142059", "21041028 32 17980196379334293193", "21524375 3 18262510532498593907", "21639500 275 18339354180672656319", "21947302 44 18334297543633803635", "22289505 5 18046901572707482613", "2334 1 18123758818288937954", "23558518 356 18117836818254587298", "25 1 18410294692039316863", "2748010 2 18196106649100222282", "3060560 45 18341050705333932750", "350125 39 18193852650031328898", "474 4 18335139795701075213", "7364860 26 18270116803547049603", "7832392 63 17694224361659514225", "81228 2 17260194817996031090", "8272917 22 18197786505599330487", "84936 182 18131346406024318193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30668, 10, -2 }, { 569, 10, -2 }, { 303, 10, -2 }, { 98, 10, -2 }, { 729, 10, -2 }, { 106, 10, -2 }, { -12, 10, -2 }, { -428, 10, -2 }, { -32, 10, -2 }, { -189, 10, -2 }, { -18, 10, -2 }, { -14, 10, -2 }, { -39, 10, -2 }, { 39, 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 { 651798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1722, 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 "2012.02.08" }, value ivec { 1, 22, 9, 26, 23, 21, 8, 24, 18, 3, 20, 19, 25, 10, 7, 4, 5, 13, 6, 11, 17, 27, 12, 16, 15, 2, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.78", "16 0.3", "2 -0.23", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "3 -0.57", "4 -0.73", "5 0.28", "6 0.14", "7 -0.14", "8 0.08" } }, { 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 { 36, 10, -1 } }, { 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 3 acceptor", "1 4 donor", "3 5 9 10 hydrophobe", "5 1 5 6 7 8 rings", "6 7 8 11 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 2 } } }