PC-Compounds ::= { { id { id cid 11198119 }, 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, 44, 45, 46, 47, 48 }, element { o, o, o, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 4, 8, 13, 17, 5, 9, 10, 6, 14, 7, 15, 8, 17, 13, 25, 26, 27, 28, 29, 30, 12, 13, 18, 16, 31, 32, 21, 33, 19, 36, 20, 34, 35, 18, 37, 21, 23, 22, 38, 39, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48 }, conformers { { x { { -7636, 10, -4 }, { 186, 10, -2 }, { -4942, 10, -4 }, { -21846, 10, -4 }, { -29019, 10, -4 }, { -21736, 10, -4 }, { -7451, 10, -4 }, { -1286, 10, -4 }, { -2645, 10, -3 }, { -24047, 10, -4 }, { 21132, 10, -4 }, { 35907, 10, -4 }, { 13267, 10, -4 }, { -42734, 10, -4 }, { -28264, 10, -4 }, { 43811, 10, -4 }, { 293, 10, -4 }, { 14899, 10, -4 }, { -41828, 10, -4 }, { 58969, 10, -4 }, { -49092, 10, -4 }, { 6645, 10, -3 }, { -48511, 10, -4 }, { 81514, 10, -4 }, { -2538, 10, -3 }, { -20215, 10, -4 }, { -36851, 10, -4 }, { -18487, 10, -4 }, { -20413, 10, -4 }, { -34642, 10, -4 }, { 39463, 10, -4 }, { 3821, 10, -3 }, { -48665, 10, -4 }, { 40672, 10, -4 }, { 41397, 10, -4 }, { -22882, 10, -4 }, { 20414, 10, -4 }, { 62142, 10, -4 }, { 61521, 10, -4 }, { -59683, 10, -4 }, { 63735, 10, -4 }, { 63515, 10, -4 }, { -42045, 10, -4 }, { -5782, 10, -3 }, { -50861, 10, -4 }, { 84808, 10, -4 }, { 84617, 10, -4 }, { 86662, 10, -4 } }, y { { -19551, 10, -4 }, { -20764, 10, -4 }, { 25689, 10, -4 }, { -20547, 10, -4 }, { -7272, 10, -4 }, { 4685, 10, -4 }, { 3784, 10, -4 }, { -8061, 10, -4 }, { -31291, 10, -4 }, { -25758, 10, -4 }, { 2089, 10, -4 }, { 372, 10, -4 }, { -9781, 10, -4 }, { -6675, 10, -4 }, { 16902, 10, -4 }, { 2951, 10, -4 }, { 1523, 10, -3 }, { 13691, 10, -4 }, { 17332, 10, -4 }, { 1897, 10, -4 }, { 5554, 10, -4 }, { 4846, 10, -4 }, { 3045, 10, -3 }, { 4227, 10, -4 }, { -27721, 10, -4 }, { -40279, 10, -4 }, { -34339, 10, -4 }, { -35059, 10, -4 }, { -18612, 10, -4 }, { -2764, 10, -3 }, { 7291, 10, -4 }, { -9634, 10, -4 }, { -15732, 10, -4 }, { -4191, 10, -4 }, { 12957, 10, -4 }, { 26321, 10, -4 }, { 22484, 10, -4 }, { 8972, 10, -4 }, { -816, 10, -3 }, { 5714, 10, -4 }, { 14806, 10, -4 }, { -2382, 10, -4 }, { 37095, 10, -4 }, { 29258, 10, -4 }, { 35266, 10, -4 }, { 11587, 10, -4 }, { -5703, 10, -4 }, { 6349, 10, -4 } }, z { { -2568, 10, -4 }, { 2811, 10, -4 }, { 12627, 10, -4 }, { -264, 10, -4 }, { -2207, 10, -4 }, { -599, 10, -4 }, { 3236, 10, -4 }, { 1601, 10, -4 }, { -10277, 10, -4 }, { 14031, 10, -4 }, { 8237, 10, -4 }, { 9927, 10, -4 }, { 4164, 10, -4 }, { -5273, 10, -4 }, { -2932, 10, -4 }, { -2901, 10, -4 }, { 8915, 10, -4 }, { 10393, 10, -4 }, { -6207, 10, -4 }, { -939, 10, -4 }, { -7256, 10, -4 }, { -13946, 10, -4 }, { -86, 10, -2 }, { -11972, 10, -4 }, { -20592, 10, -4 }, { -9459, 10, -4 }, { -8756, 10, -4 }, { 15685, 10, -4 }, { 21509, 10, -4 }, { 16087, 10, -4 }, { 17686, 10, -4 }, { 13791, 10, -4 }, { -615, 10, -3 }, { -1062, 10, -3 }, { -6718, 10, -4 }, { -2413, 10, -4 }, { 13576, 10, -4 }, { 6816, 10, -4 }, { 2608, 10, -4 }, { -9679, 10, -4 }, { -17635, 10, -4 }, { -21648, 10, -4 }, { -14431, 10, -4 }, { -14248, 10, -4 }, { 945, 10, -4 }, { -457, 10, -3 }, { -8565, 10, -4 }, { -21395, 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 "00AADEA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 605067, 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 { 45723, 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 { "10076449 9 18341341088457625107", "10165383 225 18410857612841103357", "10411042 1 17903359543965572483", "10759866 29 18115298969444840522", "10906281 52 18129388094184022067", "10967382 1 18341598292821974891", "11315181 36 17775570853641525168", "12011746 2 18342448258048837693", "12236239 1 17894628150239975282", "12390115 104 18271247115103113385", "12670543 26 18343584006521463820", "12788726 201 17915737587444589080", "13540713 4 17986378104494513400", "13690498 29 18268147750073720759", "14251752 14 18408322182013463534", "14251757 5 18411138038975284256", "14790565 3 18054227627163012505", "14931854 50 18270104739622524429", "15183329 4 18336553729722168310", "15196674 1 18267855108756429355", "16945 1 18197472191324020523", "18608769 82 18336267929376059779", "20871999 31 18409161129905465489", "21267235 1 18269837665671247587", "21279426 13 18198339567921040038", "21637258 2 14261346917528828156", "21792961 116 18411145731873537346", "22393880 68 18341886437682351682", "23559900 14 18202277044284531928", "2748010 2 18054773233716037649", "2838139 119 16732702770836426220", "3004659 81 18410574011971313848", "335352 9 18342453764460681341", "350125 39 18410849955009028757", "3759504 43 18040714753684459851", "394222 165 17755570552432628483", "4058900 60 18046628898139931729", "5265222 85 18338239383504174382", "59755656 215 18272933796073237422", "59755656 520 16443066110611850642", "7237137 82 18409168848415461748", "9709674 26 18126830823812263497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 1407, 10, -2 }, { 295, 10, -2 }, { 119, 10, -2 }, { 3084, 10, -2 }, { 62, 10, -2 }, { -5, 10, -2 }, { -519, 10, -2 }, { 794, 10, -2 }, { -494, 10, -2 }, { 7, 10, -2 }, { 64, 10, -2 }, { -6, 10, -2 }, { 32, 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 { 1019935, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2636, 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 "2010.05.05" }, value ivec { 1, 11, 8, 14, 2, 15, 7, 12, 3, 10, 5, 9, 6, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "11 -0.12", "12 0.14", "13 0.54", "14 -0.15", "15 -0.15", "17 0.54", "18 -0.14", "19 -0.14", "2 -0.57", "21 -0.15", "23 0.14", "3 -0.57", "33 0.15", "36 0.15", "37 0.15", "4 0.42", "40 0.15", "5 -0.14", "6 0.03", "7 -0.01", "8 0.09" } }, { 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 { 44, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "3 4 9 10 hydrophobe", "4 12 16 20 22 hydrophobe", "6 1 4 5 6 7 8 rings", "6 5 6 14 15 19 21 rings", "6 7 8 11 13 17 18 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 7 } } }