PC-Compounds ::= { { id { id cid 24899523 }, 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, 40, 41, 42 }, element { s, f, f, f, o, o, o, n, n, n, 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, 1, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 5, 6, 8, 16, 24, 24, 24, 17, 14, 15, 11, 17, 34, 17, 18, 38, 12, 13, 25, 14, 26, 27, 15, 28, 29, 30, 31, 32, 33, 35, 36, 37, 19, 20, 22, 39, 23, 40, 22, 23, 24, 41, 42 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 40, 41, 42 }, conformers { { x { { -62113, 10, -4 }, { 69166, 10, -4 }, { 67595, 10, -4 }, { 70686, 10, -4 }, { -67624, 10, -4 }, { -70516, 10, -4 }, { 2362, 10, -4 }, { -49803, 10, -4 }, { -14127, 10, -4 }, { 7513, 10, -4 }, { -25184, 10, -4 }, { -31195, 10, -4 }, { -35921, 10, -4 }, { -39265, 10, -4 }, { -44017, 10, -4 }, { -52116, 10, -4 }, { -934, 10, -4 }, { 21494, 10, -4 }, { 28343, 10, -4 }, { 28433, 10, -4 }, { 49068, 10, -4 }, { 4213, 10, -3 }, { 4222, 10, -3 }, { 63809, 10, -4 }, { -21181, 10, -4 }, { -23343, 10, -4 }, { -37828, 10, -4 }, { -42777, 10, -4 }, { -31375, 10, -4 }, { -43868, 10, -4 }, { -32574, 10, -4 }, { -37686, 10, -4 }, { -52019, 10, -4 }, { -16088, 10, -4 }, { -58922, 10, -4 }, { -4552, 10, -3 }, { -46544, 10, -4 }, { 3164, 10, -4 }, { 23054, 10, -4 }, { 23838, 10, -4 }, { 47288, 10, -4 }, { 47553, 10, -4 } }, y { { -10765, 10, -4 }, { -15814, 10, -4 }, { -4137, 10, -4 }, { 5862, 10, -4 }, { -1009, 10, -3 }, { -10195, 10, -4 }, { 20515, 10, -4 }, { 1074, 10, -4 }, { 7504, 10, -4 }, { -122, 10, -4 }, { 16388, 10, -4 }, { 13604, 10, -4 }, { 15506, 10, -4 }, { 641, 10, -4 }, { 2574, 10, -4 }, { -25378, 10, -4 }, { 10276, 10, -4 }, { -116, 10, -3 }, { -12369, 10, -4 }, { 9024, 10, -4 }, { -3214, 10, -4 }, { -13396, 10, -4 }, { 7997, 10, -4 }, { -4324, 10, -4 }, { 26602, 10, -4 }, { 13199, 10, -4 }, { 21933, 10, -4 }, { 24003, 10, -4 }, { 16391, 10, -4 }, { -364, 10, -4 }, { -7874, 10, -4 }, { -6014, 10, -4 }, { 3147, 10, -4 }, { -1514, 10, -4 }, { -33938, 10, -4 }, { -26114, 10, -4 }, { -25485, 10, -4 }, { -7928, 10, -4 }, { -20375, 10, -4 }, { 17993, 10, -4 }, { -22204, 10, -4 }, { 15974, 10, -4 } }, z { { -2612, 10, -4 }, { 2951, 10, -4 }, { -15258, 10, -4 }, { 3803, 10, -4 }, { -15962, 10, -4 }, { 9141, 10, -4 }, { -4518, 10, -4 }, { -1145, 10, -4 }, { 5154, 10, -4 }, { 541, 10, -3 }, { 2408, 10, -4 }, { -11397, 10, -4 }, { 13299, 10, -4 }, { -11694, 10, -4 }, { 12522, 10, -4 }, { -1523, 10, -4 }, { 1418, 10, -4 }, { 3536, 10, -4 }, { 8227, 10, -4 }, { -3001, 10, -4 }, { -157, 10, -4 }, { 6379, 10, -4 }, { -4847, 10, -4 }, { -2136, 10, -4 }, { 2387, 10, -4 }, { -19039, 10, -4 }, { -14075, 10, -4 }, { 12141, 10, -4 }, { 23238, 10, -4 }, { -21576, 10, -4 }, { -10094, 10, -4 }, { 1496, 10, -3 }, { 1997, 10, -3 }, { 9384, 10, -4 }, { -1627, 10, -4 }, { -10172, 10, -4 }, { 7842, 10, -4 }, { 10265, 10, -4 }, { 13336, 10, -4 }, { -6908, 10, -4 }, { 10102, 10, -4 }, { -9952, 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 "017BEFC300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 420778, 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 { 35591, 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 13470687057548235067", "10299344 5 18341898493592325947", "10554248 39 15430317997746029170", "11089746 13 10953745516387844922", "11315181 36 17918274251691973489", "11524674 6 16845290558044327279", "12166972 35 18187368744221581572", "12236239 1 18343022155974435040", "12516196 113 18411699881074998296", "12596602 18 17846499227309249496", "12760667 363 18272366504113464983", "13288520 33 18341894095967989801", "13668630 136 18412547600107655950", "13862211 1 18334013865940237304", "14123256 10 17894911836449740003", "14251764 18 17775566463578196156", "14729087 3 11169912801096470854", "14849402 71 17346028000372455808", "15142383 8 12607408775976082418", "15183329 4 18260261958316598531", "15348495 7 14261337094179064415", "15352257 5 17775293724834472158", "15461852 350 11891341954367880145", "15716309 27 17632578249119267249", "17780758 139 17846500331701211673", "17857418 61 18407758136141839851", "18222031 100 18187358844068542096", "19489759 90 14634874132244175665", "20028762 73 18412826889289404342", "20281389 69 8502657003975641319", "21054139 6 18333730221667782922", "21150785 3 17095244734897820286", "21267235 1 18410860961981287465", "21298829 104 10809612702352093847", "21623969 137 16702310035528739198", "21756936 100 9079115558189700077", "22288116 15 13912612697238825907", "23035841 295 18272089400738306263", "23081809 10 17968663718383398016", "23522609 53 18123221019380133312", "23559900 14 18266171928490873513", "2767999 5 11025794297659290271", "2838139 119 7997972367077043939", "3004659 81 18113893883963367945", "3009799 131 14418134015115198671", "34797466 226 17561367301543869516", "351380 3 18272928341179752791", "4015057 19 17749402497785066281", "406291 66 17415826145782352799", "4325135 7 18259985972344586615", "4938544 92 17631741457116765169", "497634 4 18408603630841010677", "5104073 3 15338294336965926495", "5385378 56 10951781763252299444", "559249 180 18342457028947205253", "5969126 39 17894625933684040349", "7226269 152 10809341135574641831", "7495541 125 18060136565758646120", "999808 66 18131074848512065887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44339, 10, -2 }, { 2097, 10, -2 }, { 187, 10, -2 }, { 116, 10, -2 }, { 873, 10, -2 }, { 32, 10, -2 }, { 12, 10, -2 }, { 1005, 10, -2 }, { 261, 10, -2 }, { -173, 10, -2 }, { -5, 10, -2 }, { -105, 10, -2 }, { -6, 10, -2 }, { -86, 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 { 908668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2587, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 30, 27, 44, 35, 41, 7, 42, 2, 40, 33, 38, 13, 34, 16, 46, 14, 48, 49, 53, 51, 50, 20, 4, 39, 45, 21, 10, 17, 26, 47, 11, 31, 18, 8, 29, 23, 37, 3, 15, 19, 32, 43, 52, 9, 6, 36, 24, 12, 25, 5, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.33", "10 -0.55", "11 0.3", "14 0.36", "15 0.36", "16 0.11", "17 0.69", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 1.16", "3 -0.34", "34 0.37", "38 0.37", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.73" } }, { 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 { 72, 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 { "7", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 18 19 20 21 22 23 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 24, 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 3 } } }