PC-Compounds ::= { { id { id cid 58753384 }, 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, 35, 36, 37 }, element { o, o, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 34, 10, 5, 11, 12, 9, 10, 24, 6, 22, 23, 8, 10, 8, 9, 13, 14, 15, 16, 25, 26, 27, 17, 28, 18, 29, 19, 30, 20, 31, 18, 32, 33, 21, 35, 21, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -709, 10, -4 }, { 12133, 10, -4 }, { -17569, 10, -4 }, { 28116, 10, -4 }, { -9275, 10, -4 }, { 4675, 10, -4 }, { 22127, 10, -4 }, { 8122, 10, -4 }, { 31867, 10, -4 }, { 15134, 10, -4 }, { -28933, 10, -4 }, { -14109, 10, -4 }, { 26285, 10, -4 }, { 45358, 10, -4 }, { -34336, 10, -4 }, { -34797, 10, -4 }, { 39759, 10, -4 }, { 49288, 10, -4 }, { -45604, 10, -4 }, { -46065, 10, -4 }, { -51468, 10, -4 }, { -9833, 10, -4 }, { -12182, 10, -4 }, { 3541, 10, -3 }, { -9615, 10, -4 }, { -22921, 10, -4 }, { -6895, 10, -4 }, { 19129, 10, -4 }, { 52836, 10, -4 }, { -30011, 10, -4 }, { -31364, 10, -4 }, { 42785, 10, -4 }, { 59739, 10, -4 }, { -9332, 10, -4 }, { -49799, 10, -4 }, { -50703, 10, -4 }, { -60252, 10, -4 } }, y { { 13741, 10, -4 }, { -32255, 10, -4 }, { -9866, 10, -4 }, { -16, 10, -1 }, { -15076, 10, -4 }, { -9719, 10, -4 }, { 7502, 10, -4 }, { 3289, 10, -4 }, { -2481, 10, -4 }, { -20321, 10, -4 }, { -204, 10, -3 }, { -1287, 10, -3 }, { 20881, 10, -4 }, { 716, 10, -4 }, { 6142, 10, -4 }, { -2466, 10, -4 }, { 24114, 10, -4 }, { 14049, 10, -4 }, { 139, 10, -2 }, { 5289, 10, -4 }, { 13473, 10, -4 }, { -26008, 10, -4 }, { -1234, 10, -3 }, { -22982, 10, -4 }, { -415, 10, -3 }, { -16096, 10, -4 }, { -21098, 10, -4 }, { 29016, 10, -4 }, { -7098, 10, -4 }, { 6892, 10, -4 }, { -897, 10, -3 }, { 34535, 10, -4 }, { 16592, 10, -4 }, { 1013, 10, -3 }, { 20294, 10, -4 }, { 4883, 10, -4 }, { 19498, 10, -4 } }, z { { -5368, 10, -4 }, { -2043, 10, -4 }, { 4912, 10, -4 }, { -458, 10, -4 }, { -5563, 10, -4 }, { -377, 10, -3 }, { -162, 10, -3 }, { -3683, 10, -4 }, { -173, 10, -4 }, { -2009, 10, -4 }, { 2161, 10, -4 }, { 18862, 10, -4 }, { -83, 10, -3 }, { 1729, 10, -4 }, { 12081, 10, -4 }, { -10487, 10, -4 }, { 1091, 10, -4 }, { 2325, 10, -4 }, { 9354, 10, -4 }, { -13216, 10, -4 }, { -3295, 10, -4 }, { -5312, 10, -4 }, { -15746, 10, -4 }, { 683, 10, -4 }, { 23732, 10, -4 }, { 24523, 10, -4 }, { 19465, 10, -4 }, { -1765, 10, -4 }, { 2809, 10, -4 }, { 22012, 10, -4 }, { -18453, 10, -4 }, { 1614, 10, -4 }, { 3813, 10, -4 }, { -7939, 10, -4 }, { 17066, 10, -4 }, { -23029, 10, -4 }, { -5415, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0380816800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76408, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35546, 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 17618785756313182558", "11089746 13 17917425454337479936", "11370993 70 18410855494519561914", "11471102 20 18410854330842056414", "11640471 11 17774736281002249923", "12236239 1 17846495899163002341", "12633257 1 17895462687807271696", "13103583 49 12540693683236318685", "13140716 1 18335984259196112234", "13583140 156 17603583062638298377", "13675066 3 17676211277251379273", "14178342 30 17023193785132654235", "14466204 15 18341041987004190896", "14790565 3 18191032411797665548", "14848178 96 18270396212903655496", "15188451 53 15502665961684995273", "15196674 1 18410855490266799022", "15375358 24 18260267451405124977", "1601671 61 18187369856918453892", "19784866 170 18187369843737879724", "20157964 124 18339640049812464973", "20511986 3 17916850345094305625", "20739085 24 18260835890902212052", "21033648 29 17386002828558604685", "21713013 43 11527683959110459864", "22950370 63 8214151775845044752", "23559900 14 18412265000234921298", "2838139 119 18342171163601730321", "335352 9 18411417311530175078", "34797466 226 15410610444985485761", "350125 39 18122630715132457171", "474 4 18411417306486082171", "495365 180 18341603828575805712", "5104073 3 18334575758624900706", "602551 16 15936987308998738857", "6328613 192 18338523070869876340", "633830 44 18273220806745737172", "8272917 22 18342460296578684246", "9981440 41 18338794623601267035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 1057, 10, -2 }, { 249, 10, -2 }, { 11, 10, -1 }, { 314, 10, -2 }, { 79, 10, -2 }, { 28, 10, -2 }, { -674, 10, -2 }, { -14, 10, -2 }, { -189, 10, -2 }, { 1, 10, -2 }, { 132, 10, -2 }, { 1, 10, -1 }, { 13, 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 { 897394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 1, 7, 5, 6, 12, 10, 2, 11, 8, 9, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 0.62", "11 0.1", "12 0.37", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "24 0.37", "28 0.15", "29 0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "37 0.15", "4 -0.55", "5 0.51", "6 -0.12", "7 0.03", "8 0.05", "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 { 3, 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 1 donor", "1 2 acceptor", "1 3 cation", "1 4 donor", "6 11 15 16 19 20 21 rings", "6 4 6 7 8 9 10 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 21, 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 15 } } }