PC-Compounds ::= { { id { id cid 9580508 }, 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 }, element { s, s, o, o, n, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 9, 11, 10, 18, 8, 8, 6, 17, 31, 15, 17, 22, 20, 10, 12, 14, 13, 15, 13, 23, 24, 16, 25, 26, 18, 27, 19, 28, 21, 29, 21, 22, 30, 32 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 15, rtop 11, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { -32365, 10, -4 }, { -64915, 10, -4 }, { 70291, 10, -4 }, { 77926, 10, -4 }, { 16566, 10, -4 }, { 6121, 10, -4 }, { 40107, 10, -4 }, { 68383, 10, -4 }, { -41573, 10, -4 }, { -55755, 10, -4 }, { -18047, 10, -4 }, { -33589, 10, -4 }, { -19726, 10, -4 }, { -63776, 10, -4 }, { -5306, 10, -4 }, { -77626, 10, -4 }, { 29796, 10, -4 }, { -79661, 10, -4 }, { 31306, 10, -4 }, { 55094, 10, -4 }, { 44229, 10, -4 }, { 5252, 10, -3 }, { -37266, 10, -4 }, { -11742, 10, -4 }, { -60135, 10, -4 }, { -5947, 10, -4 }, { -85686, 10, -4 }, { -89103, 10, -4 }, { 22988, 10, -4 }, { 4549, 10, -3 }, { 15444, 10, -4 }, { 60443, 10, -4 } }, y { { 12222, 10, -4 }, { -14771, 10, -4 }, { -1955, 10, -3 }, { 943, 10, -4 }, { 12969, 10, -4 }, { 4603, 10, -4 }, { 16617, 10, -4 }, { -7187, 10, -4 }, { -2154, 10, -4 }, { -1703, 10, -4 }, { 3273, 10, -4 }, { -13334, 10, -4 }, { -10057, 10, -4 }, { 8509, 10, -4 }, { 1064, 10, -3 }, { 5564, 10, -4 }, { 7913, 10, -4 }, { -6784, 10, -4 }, { -5802, 10, -4 }, { -2277, 10, -4 }, { -10915, 10, -4 }, { 11281, 10, -4 }, { -23473, 10, -4 }, { -17335, 10, -4 }, { 17706, 10, -4 }, { 2165, 10, -3 }, { 12159, 10, -4 }, { -11499, 10, -4 }, { -12733, 10, -4 }, { -21664, 10, -4 }, { 22998, 10, -4 }, { 18675, 10, -4 } }, z { { -97, 10, -3 }, { -5877, 10, -4 }, { 1731, 10, -4 }, { -19, 10, -3 }, { -1137, 10, -4 }, { -361, 10, -4 }, { -1536, 10, -4 }, { 591, 10, -4 }, { 346, 10, -4 }, { 332, 10, -4 }, { -192, 10, -4 }, { 1341, 10, -4 }, { 1017, 10, -4 }, { 4931, 10, -4 }, { -885, 10, -4 }, { 3338, 10, -4 }, { -705, 10, -4 }, { -2418, 10, -4 }, { 558, 10, -4 }, { 168, 10, -4 }, { 996, 10, -4 }, { -1077, 10, -4 }, { 2346, 10, -4 }, { 1677, 10, -4 }, { 9343, 10, -4 }, { -1879, 10, -4 }, { 6282, 10, -4 }, { -4753, 10, -4 }, { 1221, 10, -4 }, { 1987, 10, -4 }, { -2057, 10, -4 }, { -178, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00922FDC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519143, 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 { 45752, 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 12967126116868771614", "100830 39 18338797802568811369", "10299344 5 18411139134133402759", "10319688 140 17241595131508773954", "106641 1 15482665805777199370", "11315181 36 18060705009402273001", "11524674 6 16702020903042266399", "11638347 137 14908187434626744964", "11719270 70 17918276441724589030", "12091667 2 17967814947362937797", "12166972 35 18334296487178149461", "12236239 1 18412826910763682025", "12516196 113 18131912671586814665", "12592606 108 18411698803069822895", "12643181 29 17822010938642705539", "12838862 33 18337374003038468202", "13533116 47 18342738494294874923", "13685833 64 18408604747331534096", "13885169 127 18412262805527621481", "14123256 10 16732983119850871826", "14251764 18 18413390942605691901", "14251764 46 18410856563934756874", "14617045 38 18040154002538198138", "15183329 4 18260824895753869939", "15419008 47 16588016927118946773", "15690457 1 18201996651407243759", "15716309 27 18343863329619345397", "15849732 13 17240483624268902127", "16120349 18 18339077198649170148", "18006028 8 18202282502655013481", "18335252 98 8934997088553322669", "19489759 90 16487260967705514507", "21150785 3 13190342365753043529", "21267235 1 18335704931354876804", "21315763 28 18412262852756242585", "22224240 67 13542462063944079580", "23035841 295 18408040714961964761", "232437 2 18410856547905121438", "23402539 116 18273493499295146421", "23522609 53 18197246769607729329", "23536379 177 18413952793717424513", "23559900 14 18267017435378250121", "246663 6 17312827078618989225", "28498 318 18335419049905036559", "3004659 81 18259701211823487000", "33532 11 18408884010485029090", "335352 9 18408886260667766015", "397830 11 15194703766751323319", "4073 2 17969225697236438922", "4325135 7 18411136935131402342", "559249 180 18272368703021065951", "59755656 215 17821726117759668915", "59755656 520 17603300488530417723", "6138700 20 18408885136103648515", "6438161 24 17968087604629502034", "8209 1 18410575088958059205" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42879, 10, -2 }, { 2531, 10, -2 }, { 156, 10, -2 }, { 65, 10, -2 }, { 554, 10, -2 }, { 16, 10, -2 }, { 1, 10, -2 }, { 559, 10, -2 }, { -35, 10, -2 }, { 58, 10, -2 }, { 4, 10, -2 }, { -37, 10, -2 }, { 2, 10, -2 }, { -73, 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 { 908577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2424, 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, 23, 30, 32, 35, 27, 24, 34, 4, 25, 15, 28, 16, 29, 26, 11, 36, 19, 10, 6, 12, 33, 20, 2, 18, 17, 3, 22, 13, 14, 21, 9, 8, 5, 31, 7 } } } } }, 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 -0.08", "10 0.04", "11 -0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.47", "16 -0.15", "17 0.41", "18 -0.11", "19 -0.15", "2 -0.08", "20 0.13", "21 -0.15", "22 0.16", "23 0.15", "24 0.15", "25 0.15", "26 0.06", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.4", "32 0.15", "4 -0.52", "5 -0.46", "6 -0.49", "7 -0.62", "8 0.91", "9 0.04" } }, { 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 { 5, 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 { "9", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "3 5 7 17 cation", "5 1 9 11 12 13 rings", "5 2 10 14 16 18 rings", "6 7 17 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }