PC-Compounds ::= { { id { id cid 53622227 }, 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, 38, 39 }, element { f, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 10, 6, 8, 26, 7, 10, 31, 12, 20, 7, 22, 23, 24, 25, 12, 27, 28, 10, 11, 29, 30, 13, 14, 15, 16, 32, 17, 33, 19, 34, 18, 18, 35, 36, 21, 37, 21, 38, 39 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, 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, 38, 39 }, conformers { { x { { -63739, 10, -4 }, { -1748, 10, -3 }, { 25265, 10, -4 }, { -9239, 10, -4 }, { 49864, 10, -4 }, { 11111, 10, -4 }, { 4739, 10, -4 }, { 31579, 10, -4 }, { -33104, 10, -4 }, { -19285, 10, -4 }, { -40585, 10, -4 }, { 46244, 10, -4 }, { -48832, 10, -4 }, { -39331, 10, -4 }, { 55137, 10, -4 }, { -55826, 10, -4 }, { -46324, 10, -4 }, { -54574, 10, -4 }, { 68612, 10, -4 }, { 63045, 10, -4 }, { 72725, 10, -4 }, { 5914, 10, -4 }, { 9853, 10, -4 }, { 9596, 10, -4 }, { 5681, 10, -4 }, { 26284, 10, -4 }, { 30487, 10, -4 }, { 26685, 10, -4 }, { -38694, 10, -4 }, { -32497, 10, -4 }, { -11607, 10, -4 }, { -49883, 10, -4 }, { -32919, 10, -4 }, { 51831, 10, -4 }, { -45344, 10, -4 }, { -60018, 10, -4 }, { 75897, 10, -4 }, { 65734, 10, -4 }, { 83177, 10, -4 } }, y { { 17071, 10, -4 }, { -10144, 10, -4 }, { -6978, 10, -4 }, { -20871, 10, -4 }, { 14058, 10, -4 }, { -7378, 10, -4 }, { -20143, 10, -4 }, { 5015, 10, -4 }, { -17856, 10, -4 }, { -15735, 10, -4 }, { -5209, 10, -4 }, { 5596, 10, -4 }, { 117, 10, -4 }, { 13, 10, -2 }, { -2363, 10, -4 }, { 11952, 10, -4 }, { 13136, 10, -4 }, { 18462, 10, -4 }, { -1583, 10, -4 }, { 14545, 10, -4 }, { 7008, 10, -4 }, { 1337, 10, -4 }, { -7006, 10, -4 }, { -28973, 10, -4 }, { -20726, 10, -4 }, { -7184, 10, -4 }, { 5458, 10, -4 }, { 13971, 10, -4 }, { -2424, 10, -3 }, { -23673, 10, -4 }, { -25238, 10, -4 }, { -4842, 10, -4 }, { -2739, 10, -4 }, { -9028, 10, -4 }, { 18209, 10, -4 }, { 27678, 10, -4 }, { -7657, 10, -4 }, { 21396, 10, -4 }, { 7779, 10, -4 } }, z { { -14433, 10, -4 }, { -16709, 10, -4 }, { 45, 10, -3 }, { 2157, 10, -4 }, { -7479, 10, -4 }, { 3894, 10, -4 }, { -1396, 10, -4 }, { 5781, 10, -4 }, { 104, 10, -4 }, { -5923, 10, -4 }, { 2633, 10, -4 }, { 2423, 10, -4 }, { -7276, 10, -4 }, { 14908, 10, -4 }, { 9464, 10, -4 }, { -4912, 10, -4 }, { 1727, 10, -3 }, { 7362, 10, -4 }, { 6128, 10, -4 }, { -10442, 10, -4 }, { -4003, 10, -4 }, { -281, 10, -4 }, { 14789, 10, -4 }, { 2906, 10, -4 }, { -12301, 10, -4 }, { -9698, 10, -4 }, { 16693, 10, -4 }, { 1739, 10, -4 }, { -6865, 10, -4 }, { 9387, 10, -4 }, { 11014, 10, -4 }, { -16888, 10, -4 }, { 22698, 10, -4 }, { 17358, 10, -4 }, { 26823, 10, -4 }, { 9198, 10, -4 }, { 11414, 10, -4 }, { -18414, 10, -4 }, { -677, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033235D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 360403, 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 { 35521, 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 { "10 15 17967538969522178315", "105312 117 17346884459399484831", "10670039 82 17846217730778652409", "11089746 13 17632571665308871258", "12596602 18 17312824896127062104", "13167372 99 18335138705111444496", "13668630 136 12247684876726464580", "14251752 14 18344146995140159858", "14257110 125 18413389830736760859", "14931854 50 17632009754975438745", "15183329 4 16917352515483904574", "15348495 7 16081378496010466816", "15716309 27 8070031068857422418", "17780758 139 13117997791207575311", "20281389 69 18410011069879599840", "20621476 66 18409451414466781120", "21054139 6 10735882759739131124", "21150785 3 13973958822854712954", "21315759 148 14562801132854636122", "2303208 19 14634859835083966354", "23081809 10 18261667177717243786", "23198884 109 16630525128885156445", "23559900 14 13973676265589097962", "2767999 5 18342736308182732632", "2838139 119 17917989464704491033", "312425 54 15285639880474008105", "4015057 19 13110956578483216202", "4938544 92 13551458234419260575", "5104073 3 17604985004973745946", "59682541 52 16845017805940160982", "6299153 45 18339643318224815218", "6328613 192 18338519741895435120", "6608658 132 17703503303801106233", "7062679 6 18412548712514605024", "9953998 17 13984659261014825045" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40408, 10, -2 }, { 214, 10, -1 }, { 203, 10, -2 }, { 129, 10, -2 }, { 2041, 10, -2 }, { 36, 10, -2 }, { 1, 10, -2 }, { -1251, 10, -2 }, { 149, 10, -2 }, { -217, 10, -2 }, { 18, 10, -2 }, { -109, 10, -2 }, { -37, 10, -2 }, { -109, 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 { 84062, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 52, 92, 127, 120, 99, 79, 94, 91, 65, 2, 62, 17, 78, 53, 116, 114, 55, 66, 24, 121, 118, 85, 7, 103, 69, 97, 63, 4, 64, 70, 80, 44, 73, 77, 48, 117, 115, 105, 13, 90, 93, 32, 49, 14, 8, 45, 98, 9, 89, 83, 71, 67, 126, 11, 68, 10, 5, 125, 75, 123, 12, 3, 96, 102, 37, 87, 36, 76, 59, 28, 72, 108, 27, 29, 22, 18, 21, 31, 132, 74, 81, 122, 60, 110, 61, 34, 88, 46, 95, 111, 50, 39, 43, 42, 26, 41, 104, 84, 15, 30, 47, 100, 113, 82, 57, 124, 23, 86, 19, 38, 16, 25, 56, 131, 107, 33, 112, 128, 119, 6, 40, 51, 129, 20, 109, 106, 101, 130, 54, 58 } } } } }, 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 -0.19", "10 0.57", "11 -0.14", "12 0.17", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "26 0.36", "3 -0.9", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "5 -0.62", "6 0.27", "7 0.3", "8 0.41", "9 0.2" } }, { 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 { 8, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 11 13 14 16 17 18 rings", "6 5 12 15 19 20 21 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 2 } } }