PC-Compounds ::= { { id { id cid 3059 }, 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 }, element { f, f, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16 }, aid2 { 11, 17, 13, 25, 18, 26, 18, 7, 8, 9, 11, 12, 10, 19, 14, 20, 13, 18, 15, 16, 21, 14, 22, 17, 23, 17, 24 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -14539, 10, -4 }, { -54044, 10, -4 }, { 41226, 10, -4 }, { 28226, 10, -4 }, { 44152, 10, -4 }, { 587, 10, -4 }, { -13588, 10, -4 }, { 9831, 10, -4 }, { 5008, 10, -4 }, { 23497, 10, -4 }, { -20693, 10, -4 }, { -20148, 10, -4 }, { 27917, 10, -4 }, { 18673, 10, -4 }, { -34358, 10, -4 }, { -33813, 10, -4 }, { -40919, 10, -4 }, { 32985, 10, -4 }, { 6235, 10, -4 }, { -2064, 10, -4 }, { -14762, 10, -4 }, { 21975, 10, -4 }, { -39893, 10, -4 }, { -38926, 10, -4 }, { 42354, 10, -4 }, { 34678, 10, -4 } }, y { { 501, 10, -3 }, { -6384, 10, -4 }, { 133, 10, -2 }, { -25466, 10, -4 }, { -1271, 10, -3 }, { 4773, 10, -4 }, { 188, 10, -3 }, { -5552, 10, -4 }, { 17893, 10, -4 }, { -2756, 10, -4 }, { 2103, 10, -4 }, { -1137, 10, -4 }, { 10363, 10, -4 }, { 20688, 10, -4 }, { -69, 10, -3 }, { -3929, 10, -4 }, { -3705, 10, -4 }, { -13679, 10, -4 }, { -15721, 10, -4 }, { 2606, 10, -3 }, { -1355, 10, -4 }, { 30956, 10, -4 }, { -511, 10, -4 }, { -6277, 10, -4 }, { 22876, 10, -4 }, { -32763, 10, -4 } }, z { { -21801, 10, -4 }, { 1568, 10, -4 }, { 2247, 10, -4 }, { 3592, 10, -4 }, { -6421, 10, -4 }, { 1874, 10, -4 }, { 1756, 10, -4 }, { 292, 10, -4 }, { 3572, 10, -4 }, { 409, 10, -4 }, { -10246, 10, -4 }, { 13691, 10, -4 }, { 2106, 10, -4 }, { 3687, 10, -4 }, { -10312, 10, -4 }, { 13623, 10, -4 }, { 1622, 10, -4 }, { -1258, 10, -4 }, { -1157, 10, -4 }, { 4818, 10, -4 }, { 23135, 10, -4 }, { 5018, 10, -4 }, { -19653, 10, -4 }, { 22913, 10, -4 }, { 3526, 10, -4 }, { 243, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000BF300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 531426, 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 { 30503, 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 { "10465860 71 16153434947597448807", "10498660 4 16153696597094714421", "11471102 20 18411139160225141952", "12236239 1 17489592285518782793", "12553582 1 18200026236355038758", "12670546 56 17846500331242496753", "13140716 1 17981596376012912040", "13296908 3 18335415742616798600", "13533116 47 18272934942676635043", "13538477 17 16988275490736290725", "13544592 145 18040155111040414227", "14386348 63 17967253117567688995", "15219456 202 18187078464271185221", "15375462 189 17918272069220683696", "16945 1 18341045319888022384", "1813 80 17988097586367253516", "18186145 218 17894627024420720329", "19049666 15 18041548135968784841", "19422 9 17775568654053689047", "200 152 18201718462027455057", "20279233 1 17967533497100860019", "20645477 70 18412824672684989238", "20871999 31 16950572042697131591", "21267235 1 18271816696301260846", "22112679 90 17132109152021762016", "2255824 54 18272654597139049388", "22646028 28 17988924457217511031", "23557571 272 17313096458324690612", "23559900 14 17095799932693988562", "3286 77 18408887334688956719", "3323516 105 18259702289712624299", "33824 294 18409729590750522130", "465052 167 18130795594144217279", "474 4 17557691753645640704", "5104073 3 18343587321972499081", "573450 72 16917351429004754947", "6049 1 18040991826034939909", "77492 1 17489871569983109609", "7970288 3 18199190577237581926", "8272917 22 18272379654807485583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33828, 10, -2 }, { 856, 10, -2 }, { 174, 10, -2 }, { 118, 10, -2 }, { 294, 10, -2 }, { 9, 10, -2 }, { -29, 10, -2 }, { 266, 10, -2 }, { 8, 10, -2 }, { -253, 10, -2 }, { 2, 10, -1 }, { 114, 10, -2 }, { -2, 10, -2 }, { 37, 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 { 746145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1827, 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 { 2, 4, 5, 3, 1, 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 { "24", "1 -0.19", "10 0.09", "11 0.19", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "18 0.63", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.5", "3 -0.53", "4 -0.65", "5 -0.57", "8 -0.15", "9 -0.15" } }, { 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 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 18 anion", "6 6 8 9 10 13 14 rings", "6 7 11 12 15 16 17 rings" } } }, count { heavy-atom 18, 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 4 } } }