PC-Compounds ::= { { id { id cid 165189 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 5, 8, 10, 24, 10, 5, 6, 16, 7, 12, 8, 10, 13, 9, 14, 15, 17, 18, 11, 19, 20, 21, 22, 23 }, order { 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 5, above 1, top 4, bottom 7, below 12, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 10, below 13, parity any, 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 }, conformers { { x { { -194, 10, -3 }, { 36044, 10, -4 }, { 19898, 10, -4 }, { -32, 10, -4 }, { -9536, 10, -4 }, { 13358, 10, -4 }, { -22818, 10, -4 }, { 14147, 10, -4 }, { -29483, 10, -4 }, { 23246, 10, -4 }, { -42882, 10, -4 }, { -11094, 10, -4 }, { 15134, 10, -4 }, { -29593, 10, -4 }, { -21391, 10, -4 }, { -1595, 10, -4 }, { 15499, 10, -4 }, { 22212, 10, -4 }, { -23129, 10, -4 }, { -31017, 10, -4 }, { -4167, 10, -3 }, { -49768, 10, -4 }, { -47488, 10, -4 }, { 42481, 10, -4 } }, y { { -22746, 10, -4 }, { 3703, 10, -4 }, { 18941, 10, -4 }, { 3459, 10, -4 }, { -7572, 10, -4 }, { -2369, 10, -4 }, { -4745, 10, -4 }, { -14869, 10, -4 }, { 7788, 10, -4 }, { 7957, 10, -4 }, { 10452, 10, -4 }, { -9124, 10, -4 }, { -462, 10, -3 }, { -13279, 10, -4 }, { -3494, 10, -4 }, { 10794, 10, -4 }, { -12547, 10, -4 }, { -21543, 10, -4 }, { 16588, 10, -4 }, { 6666, 10, -4 }, { 11968, 10, -4 }, { 2083, 10, -4 }, { 1945, 10, -3 }, { 10532, 10, -4 } }, z { { -1956, 10, -4 }, { 1205, 10, -4 }, { -4251, 10, -4 }, { 2606, 10, -4 }, { 4659, 10, -4 }, { 4251, 10, -4 }, { -2216, 10, -4 }, { -4392, 10, -4 }, { 3422, 10, -4 }, { -77, 10, -4 }, { -325, 10, -3 }, { 15402, 10, -4 }, { 14852, 10, -4 }, { -862, 10, -4 }, { -13037, 10, -4 }, { 9508, 10, -4 }, { -15011, 10, -4 }, { -1217, 10, -4 }, { 1936, 10, -4 }, { 1422, 10, -3 }, { -14023, 10, -4 }, { -1707, 10, -4 }, { 949, 10, -4 }, { -1651, 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 "0002854500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 83212, 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 { 35574, 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 { "10149128 76 18410857706427719149", "11031198 65 18272655636436609067", "11769659 78 11167677459571070484", "13380535 76 18411699885211657899", "13618510 140 18411421691769237957", "14325111 11 18411138052107709779", "14897335 6 18341889688798735663", "15775835 57 18334857225169873061", "170605 34 18334294236915141635", "18186145 218 18271537402983092831", "20281407 28 10087648104187029943", "20606313 2 18337952294567533149", "20645477 70 18199746934863693727", "20653085 51 18336554926894378682", "21028194 46 18339928224247041403", "21040471 1 18270398416158178426", "21499 59 18411975867241370455", "21524375 3 18409163333513994563", "231179 274 18040991800481166917", "23235685 24 18411975866777127129", "23402539 116 18272922843231399196", "23402655 69 18200585892305725973", "23552423 10 18270681935834766435", "23559900 14 17917155005064031536", "25 1 18411702049917080727", "2748010 2 18341067283897236295", "305870 269 18261670393961959443", "528886 8 18412539916268621579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2135, 10, -1 }, { 584, 10, -2 }, { 196, 10, -2 }, { 71, 10, -2 }, { 391, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { -344, 10, -2 }, { -44, 10, -2 }, { -57, 10, -2 }, { -28, 10, -2 }, { 6, 10, -2 }, { 4, 10, -2 }, { 2, 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 { 403525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1335, 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, 33, 28, 50, 24, 54, 48, 42, 20, 30, 27, 17, 41, 26, 18, 14, 7, 46, 36, 45, 35, 49, 13, 10, 25, 21, 52, 44, 2, 53, 43, 15, 34, 40, 39, 23, 38, 29, 47, 31, 19, 3, 6, 12, 16, 51, 9, 4, 32, 22, 37, 11, 8, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.46", "10 0.66", "16 0.36", "2 -0.65", "24 0.5", "3 -0.57", "4 -0.9", "5 0.5", "6 0.33", "8 0.23" } }, { 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 { 4, 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 { "7", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion", "5 1 4 5 6 8 rings" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }