PC-Compounds ::= { { id { id cid 14560951 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 4, below 20, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -22414, 10, -4 }, { -12353, 10, -4 }, { 5187, 10, -4 }, { 494, 10, -4 }, { -39364, 10, -4 }, { 32244, 10, -4 }, { 21137, 10, -4 }, { 7778, 10, -4 }, { -529, 10, -4 }, { -14861, 10, -4 }, { -2081, 10, -3 }, { 775, 10, -4 }, { -34467, 10, -4 }, { 32247, 10, -4 }, { 44938, 10, -4 }, { 8705, 10, -4 }, { -507, 10, -4 }, { -15153, 10, -4 }, { -22116, 10, -4 }, { 6283, 10, -4 }, { -33806, 10, -4 }, { -41575, 10, -4 }, { 22286, 10, -4 }, { 14388, 10, -4 }, { 349, 10, -4 }, { -3296, 10, -3 }, { 5321, 10, -3 }, { 47198, 10, -4 }, { 43822, 10, -4 } }, y { { -21403, 10, -4 }, { 12422, 10, -4 }, { -24934, 10, -4 }, { 13781, 10, -4 }, { 16407, 10, -4 }, { 8768, 10, -4 }, { -1545, 10, -4 }, { -1032, 10, -4 }, { -13094, 10, -4 }, { -1178, 10, -3 }, { 1882, 10, -4 }, { 12101, 10, -4 }, { 362, 10, -3 }, { 3426, 10, -4 }, { 1382, 10, -4 }, { -1464, 10, -4 }, { -14419, 10, -4 }, { -13692, 10, -4 }, { 2976, 10, -4 }, { 20622, 10, -4 }, { 3025, 10, -4 }, { -3917, 10, -4 }, { -5283, 10, -4 }, { -25451, 10, -4 }, { 5107, 10, -4 }, { 22976, 10, -4 }, { 6529, 10, -4 }, { -93, 10, -2 }, { 5448, 10, -4 } }, z { { -3727, 10, -4 }, { 3649, 10, -4 }, { 2759, 10, -4 }, { -16189, 10, -4 }, { 215, 10, -3 }, { 13848, 10, -4 }, { -3822, 10, -4 }, { 1661, 10, -4 }, { -2798, 10, -4 }, { 2272, 10, -4 }, { -1029, 10, -4 }, { -2027, 10, -4 }, { 5505, 10, -4 }, { 2789, 10, -4 }, { -5041, 10, -4 }, { 12603, 10, -4 }, { -13674, 10, -4 }, { 13067, 10, -4 }, { -11871, 10, -4 }, { 2085, 10, -4 }, { 1642, 10, -3 }, { 199, 10, -3 }, { -13202, 10, -4 }, { -35, 10, -3 }, { -20517, 10, -4 }, { 5376, 10, -4 }, { -74, 10, -4 }, { -5637, 10, -4 }, { -15133, 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 "00DE2EB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 265208, 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 { 50796, 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 { "11132069 177 18410568505084567304", "11543360 7 15697703879117291529", "12119455 92 16989125331520105628", "12500047 106 18343582945184493662", "12932764 1 17676474078032287052", "13380535 76 18411138013532365691", "13380536 53 17749677281207283509", "14897335 6 18340764858402118227", "14993402 34 18186800322268048892", "15775835 57 18408323268075784594", "16945 1 18409443674482150061", "18175812 5 18059575823476216012", "18186145 218 18059855060664267208", "20510252 161 18128819822739728058", "20528008 55 18273211993272515152", "21501502 16 18194685005939828764", "22344851 262 18334018293655769987", "22959321 45 18260268542617007434", "23402539 116 18201432562812624828", "23402655 69 18197203769080321173", "23419403 2 17331914775911697373", "23463225 33 18259983751962584498", "23559900 14 18273498975299197404", "2748010 2 17901387792771278469", "3250762 1 17322383805395195980", "43471831 8 18334851719217660802", "449060 62 18338803290834421401", "53812653 166 18342457023697391201", "6333449 129 18272367602654570775", "7364860 26 18055354639270932790", "75552 356 18338236075931080214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 643, 10, -2 }, { 19, 10, -1 }, { 91, 10, -2 }, { 302, 10, -2 }, { 97, 10, -2 }, { 7, 10, -2 }, { -203, 10, -2 }, { -8, 10, -1 }, { -111, 10, -2 }, { 9, 10, -2 }, { 38, 10, -2 }, { -28, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 534538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1563, 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, 17, 13, 7, 15, 18, 10, 5, 12, 19, 9, 8, 3, 4, 2, 14, 16, 11, 6 } } } } }, 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 -0.34", "10 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }