PC-Compounds ::= { { id { id cid 5391260 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 9, 15, 11, 27, 16, 28, 15, 6, 7, 10, 8, 17, 18, 9, 11, 13, 19, 20, 12, 15, 21, 14, 16, 22, 23, 24, 25, 16, 26 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 7634, 10, -4 }, { -2919, 10, -4 }, { 41698, 10, -4 }, { -8573, 10, -4 }, { -12639, 10, -4 }, { -23742, 10, -4 }, { 1354, 10, -4 }, { -29782, 10, -4 }, { 1107, 10, -3 }, { -15615, 10, -4 }, { 5582, 10, -4 }, { 24583, 10, -4 }, { -40842, 10, -4 }, { 19094, 10, -4 }, { -5481, 10, -4 }, { 28578, 10, -4 }, { -20963, 10, -4 }, { -31757, 10, -4 }, { -33903, 10, -4 }, { -22112, 10, -4 }, { -25843, 10, -4 }, { 31894, 10, -4 }, { -48906, 10, -4 }, { -36997, 10, -4 }, { -45106, 10, -4 }, { 22277, 10, -4 }, { 2042, 10, -4 }, { 42651, 10, -4 } }, y { { -22083, 10, -4 }, { 25102, 10, -4 }, { 11294, 10, -4 }, { -38197, 10, -4 }, { -2899, 10, -4 }, { 6919, 10, -4 }, { 1318, 10, -4 }, { 11915, 10, -4 }, { -8441, 10, -4 }, { -15941, 10, -4 }, { 1466, 10, -3 }, { -5294, 10, -4 }, { 22023, 10, -4 }, { 17971, 10, -4 }, { -26355, 10, -4 }, { 8009, 10, -4 }, { 14989, 10, -4 }, { 1795, 10, -4 }, { 3535, 10, -4 }, { 16616, 10, -4 }, { -19449, 10, -4 }, { -13136, 10, -4 }, { 17587, 10, -4 }, { 30741, 10, -4 }, { 25496, 10, -4 }, { 2836, 10, -3 }, { 33462, 10, -4 }, { 20941, 10, -4 } }, z { { 1378, 10, -4 }, { -4604, 10, -4 }, { 2841, 10, -4 }, { 728, 10, -4 }, { -3244, 10, -4 }, { -5709, 10, -4 }, { -1733, 10, -4 }, { 7356, 10, -4 }, { 534, 10, -4 }, { -2396, 10, -4 }, { -2433, 10, -4 }, { 2083, 10, -4 }, { 4748, 10, -4 }, { -898, 10, -4 }, { -6, 10, -4 }, { 1356, 10, -4 }, { -12528, 10, -4 }, { -11251, 10, -4 }, { 1311, 10, -3 }, { 1362, 10, -3 }, { -3428, 10, -4 }, { 3838, 10, -4 }, { -118, 10, -3 }, { -641, 10, -4 }, { 14211, 10, -4 }, { -1457, 10, -4 }, { -4703, 10, -4 }, { 2048, 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 "0052439C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 461079, 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 { 30472, 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 { "10382601 240 18120102688523091585", "10465860 228 18054516798783953217", "10493431 412 18411983567738391737", "10967382 1 18266176132429892940", "10980938 120 18265336101668302449", "12382932 28 18410572894351350288", "12491281 212 18336266846405763800", "13140716 1 18337107848104899971", "13380535 76 18413385462158980495", "14178342 30 18193824062997798584", "14790565 3 18194697964441944164", "15309172 13 18409166576156436641", "15502708 68 18267023856148258745", "15906896 17 18200591531170550447", "16945 1 18337101259777652220", "193761 8 17832986426708665781", "19591789 44 18194690254642831758", "20157964 124 18122341277957007357", "20510252 161 18053945340009324960", "20739085 24 18046645411841044976", "21501502 16 17974570509364040932", "21524375 3 18273495654857175357", "21731228 192 18340496616224648787", "2334 1 18409725179455241959", "23402539 116 18198893902434030767", "23558518 356 17974006451224745664", "23559900 14 18342461465870176332", "2748010 2 18409455760446495463", "305870 269 18339081480351223513", "3091708 16 9194657745540832563", "33824 294 18265053527332957953", "528886 8 18410566297334305088", "54173680 148 18193273216188370386", "58807428 26 18337096870315905386", "6992083 37 18115304612879139869", "7364860 26 17980763740350918423", "81228 2 18047748492644185611", "8272917 22 18124319298989780221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3058, 10, -1 }, { 519, 10, -2 }, { 346, 10, -2 }, { 7, 10, -1 }, { 92, 10, -2 }, { 3, 10, 0 }, { 1, 10, -2 }, { -44, 10, -1 }, { 106, 10, -2 }, { 88, 10, -2 }, { 6, 10, -2 }, { 21, 10, -2 }, { -11, 10, -2 }, { -31, 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 { 656709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1688, 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 { 2, 1 } } } } }, 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 -0.23", "10 -0.14", "11 0.08", "12 -0.15", "14 -0.15", "15 0.71", "16 0.08", "2 -0.53", "21 0.15", "22 0.15", "26 0.15", "27 0.45", "28 0.45", "3 -0.53", "4 -0.57", "5 -0.17", "6 0.14", "7 0.03", "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 { 2, 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 13 hydrophobe", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 1 5 7 9 10 15 rings", "6 7 9 11 12 14 16 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 33 } } }