PC-Compounds ::= { { id { id cid 60451502 }, 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, 43 }, element { s, f, o, o, o, n, n, n, c, c, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 14, 16, 23, 11, 26, 17, 25, 14, 17, 33, 10, 14, 15, 25, 37, 10, 11, 13, 16, 20, 17, 18, 19, 23, 28, 21, 22, 29, 21, 30, 22, 31, 24, 32, 34, 35, 24, 36, 27, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 43 }, conformers { { x { { 1455, 10, -3 }, { 77491, 10, -4 }, { 32595, 10, -4 }, { -6899, 10, -4 }, { -75814, 10, -4 }, { -436, 10, -3 }, { 1857, 10, -3 }, { -68147, 10, -4 }, { 43131, 10, -4 }, { 30923, 10, -4 }, { 43621, 10, -4 }, { -26472, 10, -4 }, { 54575, 10, -4 }, { 9209, 10, -4 }, { -54254, 10, -4 }, { 30768, 10, -4 }, { -11671, 10, -4 }, { -32319, 10, -4 }, { -34517, 10, -4 }, { 55555, 10, -4 }, { -46209, 10, -4 }, { -48408, 10, -4 }, { 66509, 10, -4 }, { 66999, 10, -4 }, { -77771, 10, -4 }, { 34137, 10, -4 }, { -91791, 10, -4 }, { 54578, 10, -4 }, { 38942, 10, -4 }, { -26438, 10, -4 }, { -30145, 10, -4 }, { 56734, 10, -4 }, { -954, 10, -3 }, { -50634, 10, -4 }, { -53972, 10, -4 }, { 76299, 10, -4 }, { -71629, 10, -4 }, { 24407, 10, -4 }, { 3666, 10, -3 }, { 41216, 10, -4 }, { -99023, 10, -4 }, { -93506, 10, -4 }, { -93202, 10, -4 } }, y { { 27912, 10, -4 }, { 9184, 10, -4 }, { -1868, 10, -3 }, { -11254, 10, -4 }, { -17435, 10, -4 }, { 10866, 10, -4 }, { 3772, 10, -4 }, { 4622, 10, -4 }, { 2293, 10, -4 }, { 9539, 10, -4 }, { -11565, 10, -4 }, { 802, 10, -4 }, { 9301, 10, -4 }, { 12538, 10, -4 }, { 3345, 10, -4 }, { 22565, 10, -4 }, { -559, 10, -4 }, { 13341, 10, -4 }, { -10464, 10, -4 }, { -18414, 10, -4 }, { 14611, 10, -4 }, { -9193, 10, -4 }, { 2452, 10, -4 }, { -11406, 10, -4 }, { -5445, 10, -4 }, { -32796, 10, -4 }, { 68, 10, -4 }, { 20068, 10, -4 }, { 29155, 10, -4 }, { 2231, 10, -3 }, { -20308, 10, -4 }, { -2915, 10, -3 }, { 19035, 10, -4 }, { 24431, 10, -4 }, { -18356, 10, -4 }, { -16723, 10, -4 }, { 14091, 10, -4 }, { -36824, 10, -4 }, { -37476, 10, -4 }, { -35401, 10, -4 }, { -7989, 10, -4 }, { 4566, 10, -4 }, { 7622, 10, -4 } }, z { { -8881, 10, -4 }, { 93, 10, -2 }, { -5704, 10, -4 }, { 5123, 10, -4 }, { -1447, 10, -4 }, { -2621, 10, -4 }, { -555, 10, -4 }, { 1803, 10, -4 }, { -473, 10, -4 }, { -2774, 10, -4 }, { -1989, 10, -4 }, { 1567, 10, -4 }, { 3333, 10, -4 }, { -3441, 10, -4 }, { 1724, 10, -4 }, { -7302, 10, -4 }, { 1484, 10, -4 }, { 3357, 10, -4 }, { -144, 10, -4 }, { 303, 10, -4 }, { 3434, 10, -4 }, { -64, 10, -4 }, { 5624, 10, -4 }, { 4107, 10, -4 }, { 256, 10, -4 }, { -6975, 10, -4 }, { 953, 10, -4 }, { 4813, 10, -4 }, { -9882, 10, -4 }, { 5049, 10, -4 }, { -1605, 10, -4 }, { -663, 10, -4 }, { -572, 10, -3 }, { 4909, 10, -4 }, { -1463, 10, -4 }, { 5898, 10, -4 }, { 3157, 10, -4 }, { -9981, 10, -4 }, { 2602, 10, -4 }, { -14918, 10, -4 }, { -582, 10, -4 }, { 10772, 10, -4 }, { -6828, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039A6AAE00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 830031, 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 { 40597, 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 16702301277800472952", "10162869 55 18341323488003458287", "10165383 225 18200869678676618112", "106641 1 18131064957492345256", "10670039 82 14851874838571931983", "10906281 52 18115889481015828484", "11456790 92 18271821129367193225", "11578080 2 13109864643097817755", "11638347 137 15913334567854719164", "11719270 70 18343022190007320886", "12166972 35 18412828001548920657", "12236239 1 18412547626600223905", "12516196 113 18341892978986550440", "12596602 18 17489872613992407362", "13073987 5 18201441320409242321", "13402501 40 18334576824499540810", "13533116 47 18341615936173379145", "1361 2 18411139108491115530", "13685833 64 18408041801309265121", "13835254 42 18058454210126869344", "13885169 127 18335981987702023805", "14170010 4 18410012143647927280", "14251764 18 18412829092343356801", "14251764 46 15791449331211884265", "15183329 4 18335993007817627837", "15419008 47 17168136845946483413", "16120349 18 18340201994485667200", "1768 124 18343301461581432230", "17857418 61 18412545413800302101", "21130935 74 18272091535142218042", "21197605 99 18413671292939859238", "21267235 1 18335143076575982940", "21315759 40 14562529574488069369", "22224240 67 18272925051836106320", "23559900 14 18338513157156656673", "23569943 247 17974289820124480770", "249057 25 18271258183376656369", "249057 3 18260548952710912471", "3004659 81 18186802491174136416", "3103668 31 17604420779115449245", "335352 9 18260832621898823566", "34797466 226 16917353640986986048", "4073 2 17968382375949235290", "4340502 62 15267062532311765764", "5283156 175 18343023285977932825", "59755656 215 17458341927616746195", "59755656 520 17386000724468066115", "6004065 56 18410012160859503648", "6441014 3 17116640939144479022", "99344 41 18412826872383594887", "9962374 69 18336541737545587263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51967, 10, -2 }, { 2424, 10, -2 }, { 25, 10, -1 }, { 76, 10, -2 }, { 2983, 10, -2 }, { 41, 10, -2 }, { -3, 10, -2 }, { 647, 10, -2 }, { 361, 10, -2 }, { -296, 10, -2 }, { -73, 10, -2 }, { -52, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1114997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2908, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 8, 16, 28, 43, 27, 12, 20, 30, 21, 36, 37, 17, 24, 22, 41, 10, 23, 11, 42, 25, 31, 15, 29, 14, 13, 6, 34, 35, 38, 33, 3, 18, 39, 4, 44, 1, 32, 19, 26, 9, 5, 40, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.17", "11 0.08", "12 0.09", "13 -0.15", "14 0.44", "15 0.12", "16 -0.11", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 0.57", "26 0.28", "27 0.06", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.57", "8 -0.55", "9 0.05" } }, { 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 { 7, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 1 7 10 14 16 rings", "6 12 15 18 19 21 22 rings", "6 9 11 13 20 23 24 rings" } } }, count { heavy-atom 27, 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 25 } } }