PC-Compounds ::= { { id { id cid 4294121 }, 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, 32, 33, 34 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 20, 20, 22, 22, 23 }, aid2 { 19, 17, 23, 11, 21, 34, 21, 7, 9, 11, 10, 10, 11, 12, 13, 14, 15, 17, 24, 16, 25, 18, 26, 27, 28, 29, 19, 21, 20, 19, 30, 22, 31, 23, 32, 33 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 11, right 12, rtop 17, rbottom 24, parity any, type planar } }, 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, 32, 33, 34 }, conformers { { x { { 60232, 10, -4 }, { -50543, 10, -4 }, { -5812, 10, -4 }, { 45663, 10, -4 }, { 5535, 10, -3 }, { 2004, 10, -4 }, { -3695, 10, -4 }, { -20185, 10, -4 }, { 15675, 10, -4 }, { -16616, 10, -4 }, { -739, 10, -3 }, { -32289, 10, -4 }, { 24616, 10, -4 }, { 2067, 10, -3 }, { -26509, 10, -4 }, { 38372, 10, -4 }, { -45093, 10, -4 }, { 34426, 10, -4 }, { 43277, 10, -4 }, { -52824, 10, -4 }, { 47243, 10, -4 }, { -64219, 10, -4 }, { -62354, 10, -4 }, { -32952, 10, -4 }, { 20863, 10, -4 }, { 14205, 10, -4 }, { -32503, 10, -4 }, { -21168, 10, -4 }, { -32839, 10, -4 }, { 38094, 10, -4 }, { -50768, 10, -4 }, { -72726, 10, -4 }, { -68178, 10, -4 }, { 51655, 10, -4 } }, y { { -12347, 10, -4 }, { 3538, 10, -4 }, { -23417, 10, -4 }, { 25022, 10, -4 }, { 15764, 10, -4 }, { -2142, 10, -4 }, { 10053, 10, -4 }, { -4716, 10, -4 }, { -443, 10, -3 }, { 8714, 10, -4 }, { -11915, 10, -4 }, { -9718, 10, -4 }, { 6059, 10, -4 }, { -17257, 10, -4 }, { 19481, 10, -4 }, { 3753, 10, -4 }, { -3125, 10, -4 }, { -19563, 10, -4 }, { -9058, 10, -4 }, { -2837, 10, -4 }, { 15037, 10, -4 }, { 4728, 10, -4 }, { 8376, 10, -4 }, { -20032, 10, -4 }, { 1606, 10, -3 }, { -25646, 10, -4 }, { 21676, 10, -4 }, { 28637, 10, -4 }, { 16683, 10, -4 }, { -29583, 10, -4 }, { -7381, 10, -4 }, { 7214, 10, -4 }, { 14104, 10, -4 }, { 3258, 10, -3 } }, z { { 1942, 10, -4 }, { -12086, 10, -4 }, { -5915, 10, -4 }, { 5736, 10, -4 }, { -12624, 10, -4 }, { 1424, 10, -4 }, { 5012, 10, -4 }, { -766, 10, -4 }, { 152, 10, -3 }, { 3805, 10, -4 }, { -2302, 10, -4 }, { -3135, 10, -4 }, { -899, 10, -4 }, { 4046, 10, -4 }, { 6677, 10, -4 }, { -796, 10, -4 }, { -1794, 10, -4 }, { 4149, 10, -4 }, { 1729, 10, -4 }, { 9345, 10, -4 }, { -3359, 10, -4 }, { 5712, 10, -4 }, { -7419, 10, -4 }, { -6552, 10, -4 }, { -2985, 10, -4 }, { 6423, 10, -4 }, { -2179, 10, -4 }, { 9417, 10, -4 }, { 1512, 10, -3 }, { 6227, 10, -4 }, { 18936, 10, -4 }, { 1189, 10, -3 }, { -14487, 10, -4 }, { 3941, 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 "004185E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824649, 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 { 45732, 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 17904197032724092018", "10906281 52 18201171970694706059", "11287383 113 17675927607678268667", "12107183 9 17618786851359979706", "12166972 35 17967819336086701148", "12236239 1 18408323293571398543", "12403259 415 17822003186073235535", "12596602 18 17749110010722452057", "12616971 3 18340757196090941118", "12730499 353 18113341903441187298", "12788726 201 17846788377419002249", "13167372 99 18339925913686855777", "13533116 47 18408885105611850026", "13760787 5 18341607110231701463", "14251764 18 18201722860696373961", "14341114 176 18260272944932105555", "14528608 73 18343018921336326100", "14790565 3 18271530814693437945", "14933364 13 18113339704359519437", "15183329 4 18060706091048326541", "15196674 1 18411417357857267819", "17844677 252 18260552182336597093", "18222031 100 15339119056506911937", "19489759 90 16009032757349259469", "20281389 69 18335136493050527117", "20612939 158 18334018281319461934", "21033648 29 17385712587390021653", "21150785 3 17988354966846264021", "21236236 1 18200031734140057033", "21267235 1 18339367375002424954", "21792934 111 18340757161689115433", "221357 26 18273501156863379164", "23081809 10 18202560670902239615", "23402539 116 18131061641476893023", "23522609 53 17916608508466092897", "23559900 14 18341888640831971080", "29717793 49 18060703862398098030", "300161 21 18412258467056452743", "3004659 81 18409446964928180802", "335352 9 18411138031266214126", "34797466 226 16415201221361931184", "34934 24 18339919423911961642", "350125 39 18411135805971637288", "3545911 37 18260551125500127638", "397830 11 17023765535901033729", "4073 2 17749115529449940099", "4340502 62 17240202131637653331", "474 4 17967820500433898300", "5104073 3 18335415824379842866", "5283173 99 17822566093557635877", "542803 24 18060421313531714031", "54446538 1 18411981325939140256", "59755656 215 18341897329487994638", "59755656 520 17385441029308856835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44176, 10, -2 }, { 1591, 10, -2 }, { 206, 10, -2 }, { 87, 10, -2 }, { 647, 10, -2 }, { 28, 10, -2 }, { 7, 10, -2 }, { 338, 10, -2 }, { 97, 10, -2 }, { -25, 10, -1 }, { -7, 10, -2 }, { 4, 10, -1 }, { 13, 10, -2 }, { -62, 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 { 964797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2412, 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, 7, 10, 9, 6, 4, 11, 8, 12, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.37", "11 0.62", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.06", "16 0.09", "17 0.09", "18 -0.15", "19 0.18", "2 -0.28", "20 -0.15", "21 0.63", "22 -0.15", "23 -0.01", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 -0.57", "6 -0.11", "7 -0.51", "8 0.03", "9 0.12" } }, { 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 { 32, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 4 5 21 anion", "5 2 17 20 22 23 rings", "5 6 7 8 10 11 rings", "6 9 13 14 16 18 19 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }