PC-Compounds ::= { { id { id cid 8363 }, 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 { o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 5, 10, 9, 29, 10, 5, 7, 8, 18, 19, 9, 10, 11, 12, 20, 13, 21, 14, 16, 22, 15, 23, 15, 24, 17, 25, 27, 17, 26, 28 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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, 27, 28, 29 }, conformers { { x { { 2669, 10, -4 }, { -35315, 10, -4 }, { -11443, 10, -4 }, { 26204, 10, -4 }, { 13885, 10, -4 }, { -20659, 10, -4 }, { 31473, 10, -4 }, { 32329, 10, -4 }, { -33083, 10, -4 }, { -973, 10, -3 }, { -18569, 10, -4 }, { 42954, 10, -4 }, { 43809, 10, -4 }, { -43417, 10, -4 }, { 49122, 10, -4 }, { -28903, 10, -4 }, { -41326, 10, -4 }, { 13272, 10, -4 }, { 13905, 10, -4 }, { 26742, 10, -4 }, { 28268, 10, -4 }, { -9033, 10, -4 }, { 47088, 10, -4 }, { 48608, 10, -4 }, { -53147, 10, -4 }, { -27288, 10, -4 }, { 58059, 10, -4 }, { -49373, 10, -4 }, { -44474, 10, -4 } }, y { { 4378, 10, -4 }, { 18037, 10, -4 }, { 21746, 10, -4 }, { 4978, 10, -4 }, { 13094, 10, -4 }, { 536, 10, -4 }, { 4232, 10, -4 }, { -1779, 10, -4 }, { 4874, 10, -4 }, { 9949, 10, -4 }, { -12978, 10, -4 }, { -3329, 10, -4 }, { -9342, 10, -4 }, { -4303, 10, -4 }, { -10118, 10, -4 }, { -22157, 10, -4 }, { -17819, 10, -4 }, { 21508, 10, -4 }, { 17083, 10, -4 }, { 9459, 10, -4 }, { -1265, 10, -4 }, { -16633, 10, -4 }, { -3938, 10, -4 }, { -14632, 10, -4 }, { -1067, 10, -4 }, { -32678, 10, -4 }, { -16009, 10, -4 }, { -24965, 10, -4 }, { 19128, 10, -4 } }, z { { -1721, 10, -4 }, { 5781, 10, -4 }, { -6701, 10, -4 }, { -1011, 10, -4 }, { -3548, 10, -4 }, { -1594, 10, -4 }, { 11854, 10, -4 }, { -1153, 10, -3 }, { 3032, 10, -4 }, { -3606, 10, -4 }, { -434, 10, -3 }, { 14217, 10, -4 }, { -9167, 10, -4 }, { 4914, 10, -4 }, { 3707, 10, -4 }, { -2458, 10, -4 }, { 217, 10, -3 }, { 346, 10, -3 }, { -13764, 10, -4 }, { 20123, 10, -4 }, { -21596, 10, -4 }, { -806, 10, -3 }, { 24242, 10, -4 }, { -17349, 10, -4 }, { 8514, 10, -4 }, { -4619, 10, -4 }, { 5549, 10, -4 }, { 363, 10, -3 }, { 8868, 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 "000020AB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 473253, 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 { 20297, 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 { "10014705 185 10807944743228380371", "11046707 91 18333730225788280429", "11128504 68 17385453132969132734", "11543360 7 14201398325913374171", "11578080 2 17605252133858608668", "12346177 29 18341321245613635797", "12553582 1 18114177549120140010", "12633257 1 18059586797038627257", "12670546 177 13479140115637516658", "13167823 11 18333452058010266746", "13583140 156 15410601618906579903", "13675066 3 17775566433576689460", "13862211 1 18339923831440223791", "1420 369 18335137634847293683", "14252887 29 17418098694065215246", "14386348 63 18060423491307155590", "14420673 8 18197224646204515006", "15239191 94 18186517722083843946", "15537594 2 17967820396964384370", "15885798 251 18408886265062953325", "16752209 62 17823118095290707433", "17804303 29 18341899614531421253", "1813 80 17676493851565612484", "18186145 218 12468351341029293588", "18915474 69 17894917364447319822", "19141452 34 18272370901680233599", "193927 3 18262528094736217155", "19422 9 18261680362543896309", "200 152 16370441142334739348", "20281475 54 18408041831579836164", "20291156 8 18187363255047038052", "21065199 12 17988639718339786864", "2255824 54 17822578334219340308", "22646028 1 17967811648094721050", "22646028 28 18259982699616462690", "22959321 94 18334853918203245682", "23366157 5 17899418867883366877", "23402539 116 17168141213621864524", "23402655 69 11602814701175458286", "23559900 14 18272937145588838100", "23596394 208 13118273742661164712", "26918003 58 17775000159677205978", "2838139 119 14835294126184749233", "312423 11 18114474447272001076", "351380 3 17967253100303664258", "42 15 18273217503799808954", "4214541 1 18413109446085741849", "5104073 3 18412830213108392729", "559249 180 18188202109620916843", "573450 72 18408039606739089633", "5924683 9 17346307267587970847", "602551 16 18411698786111356946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33224, 10, -2 }, { 108, 10, -1 }, { 19, 10, -1 }, { 105, 10, -2 }, { 405, 10, -2 }, { 1, 10, -2 }, { -13, 10, -2 }, { 416, 10, -2 }, { -198, 10, -2 }, { -189, 10, -2 }, { 19, 10, -2 }, { 113, 10, -2 }, { 3, 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 { 714453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1824, 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, 49, 38, 48, 8, 52, 26, 50, 6, 40, 30, 51, 32, 12, 47, 22, 3, 21, 28, 1, 20, 44, 9, 35, 5, 23, 41, 13, 36, 46, 7, 33, 39, 31, 11, 27, 37, 53, 34, 4, 45, 10, 29, 14, 42, 15, 43, 19, 18, 17, 16, 24, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.43", "10 0.63", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "4 -0.14", "5 0.42", "6 0.09", "7 -0.15", "8 -0.15", "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 { 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 { "4", "1 2 donor", "1 3 acceptor", "6 4 7 8 12 13 15 rings", "6 6 9 11 14 16 17 rings" } } }, count { heavy-atom 17, 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 } } }