PC-Compounds ::= { { id { id cid 8318394 }, 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 }, element { s, s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19 }, aid2 { 10, 12, 18, 19, 15, 11, 12, 12, 15, 28, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 14, 15, 29, 30, 16, 31, 32, 17, 18, 19, 33, 34, 35 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -25166, 10, -4 }, { 70916, 10, -4 }, { 6495, 10, -4 }, { -21927, 10, -4 }, { -195, 10, -3 }, { -62915, 10, -4 }, { -5947, 10, -3 }, { -53026, 10, -4 }, { -45464, 10, -4 }, { -39053, 10, -4 }, { -3548, 10, -3 }, { -15499, 10, -4 }, { 22063, 10, -4 }, { 32804, 10, -4 }, { 8046, 10, -4 }, { 46825, 10, -4 }, { 5188, 10, -3 }, { 55936, 10, -4 }, { 64985, 10, -4 }, { -73084, 10, -4 }, { -6279, 10, -3 }, { -66938, 10, -4 }, { -5995, 10, -3 }, { -55249, 10, -4 }, { -54302, 10, -4 }, { -45792, 10, -4 }, { -42424, 10, -4 }, { 961, 10, -4 }, { 23265, 10, -4 }, { 22888, 10, -4 }, { 31348, 10, -4 }, { 31577, 10, -4 }, { 46382, 10, -4 }, { 5468, 10, -3 }, { 71363, 10, -4 } }, y { { 18563, 10, -4 }, { 119, 10, -3 }, { -15551, 10, -4 }, { -7029, 10, -4 }, { 639, 10, -3 }, { 244, 10, -3 }, { -10045, 10, -4 }, { 13978, 10, -4 }, { -15494, 10, -4 }, { 8785, 10, -4 }, { -4484, 10, -4 }, { 4399, 10, -4 }, { 2475, 10, -4 }, { -8378, 10, -4 }, { -3435, 10, -4 }, { -3034, 10, -4 }, { 6405, 10, -4 }, { -6795, 10, -4 }, { 9619, 10, -4 }, { 5794, 10, -4 }, { -243, 10, -4 }, { -17874, 10, -4 }, { -7459, 10, -4 }, { 18629, 10, -4 }, { 21629, 10, -4 }, { -20745, 10, -4 }, { -2276, 10, -3 }, { 16086, 10, -4 }, { 8126, 10, -4 }, { 9563, 10, -4 }, { -15716, 10, -4 }, { -13907, 10, -4 }, { 10681, 10, -4 }, { -1379, 10, -3 }, { 16508, 10, -4 } }, z { { -1983, 10, -4 }, { -6925, 10, -4 }, { 1254, 10, -4 }, { 534, 10, -4 }, { -898, 10, -4 }, { -3655, 10, -4 }, { 4662, 10, -4 }, { -1165, 10, -4 }, { 1335, 10, -4 }, { -962, 10, -4 }, { 394, 10, -4 }, { -638, 10, -4 }, { -196, 10, -4 }, { 832, 10, -4 }, { 36, 10, -4 }, { 288, 10, -4 }, { 9518, 10, -4 }, { -9177, 10, -4 }, { 6749, 10, -4 }, { -1329, 10, -4 }, { -14299, 10, -4 }, { 293, 10, -3 }, { 15319, 10, -4 }, { 8516, 10, -4 }, { -8904, 10, -4 }, { -8286, 10, -4 }, { 8948, 10, -4 }, { -1847, 10, -4 }, { -9519, 10, -4 }, { 8128, 10, -4 }, { -721, 10, -3 }, { 10241, 10, -4 }, { 17805, 10, -4 }, { -17325, 10, -4 }, { 12107, 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 "007EEDBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 211614, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2544, 10, -2 } }, { 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 18340477963762178080", "10411042 1 18120376725740591027", "10968037 39 18335139791553463183", "11287383 113 18273214209976520426", "11315181 36 18408889542708621129", "11524674 6 16702301265200590663", "12091667 2 18409168818493128195", "12236239 1 17603584114720675682", "12516196 113 18343582949390154032", "12730499 353 18060422409344889454", "12916748 109 18413108351575774784", "13288520 33 18410294722958571805", "13533116 47 16153697701381617232", "14123256 10 18334859419898161278", "1420 363 18272936024596689806", "14251718 22 18407760335191378016", "14251732 16 18412544340211484960", "14251764 18 17386007295377177292", "14251764 46 18410855460128161812", "14933364 13 18272090496102718304", "15716309 27 17561082510071372983", "17093844 174 18259701203776871385", "17844677 252 17988932149978893472", "18681886 176 18336543910224266616", "19489759 90 18040434386529580537", "20281389 69 18259700082473986764", "21095086 128 16487255477967222686", "21150785 3 16950287342600992630", "21267235 1 18335988653527846211", "220451 1 17822010891408244098", "221357 26 17561082489082132304", "2297311 6 18343025475530539021", "23035841 295 18410573968040387746", "23081809 10 17385440995175224192", "23198884 109 15267342933398796211", "23402539 116 17749106695123691607", "23559900 14 18411411847857345505", "300161 21 17968089798719375851", "3004659 81 18186241749361556084", "335352 9 18335416864843122365", "34797466 226 17988929985505169892", "3545911 37 18342176657196652646", "4073 2 18187088394805682554", "42788 4 18342175561790094544", "4325135 7 18333170570269934814", "4463277 17 18412825789323537168", "5104073 3 18265052440120579395", "542803 24 17240203231475996756", "5486654 2 18334858324592044482", "59755656 215 18341615888976309422", "67856867 119 18041847327696498869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38288, 10, -2 }, { 2016, 10, -2 }, { 146, 10, -2 }, { 79, 10, -2 }, { 136, 10, -1 }, { 13, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { -6, 10, -1 }, { -152, 10, -2 }, { 3, 10, -2 }, { 77, 10, -2 }, { 4, 10, -2 }, { 89, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 786646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2226, 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, 36, 33, 21, 39, 9, 38, 43, 26, 37, 22, 17, 16, 14, 35, 6, 15, 28, 10, 18, 34, 42, 23, 2, 29, 30, 32, 5, 13, 31, 3, 40, 25, 27, 24, 4, 7, 12, 19, 8, 41, 20, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 -0.14", "11 0.05", "12 0.44", "13 0.06", "14 0.18", "15 0.57", "16 -0.18", "17 -0.15", "18 -0.11", "19 -0.11", "2 -0.08", "28 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.49", "8 0.18", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 10 11 12 rings", "5 2 16 17 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 } } }