PC-Compounds ::= { { id { id cid 53623970 }, 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 }, element { br, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 18, 19, 8, 10, 9, 11, 18, 20, 25, 8, 9, 26, 27, 28, 29, 30, 31, 11, 13, 14, 13, 15, 16, 32, 15, 33, 17, 34, 18, 25, 20, 21, 22, 23, 35, 24, 36, 24, 37, 38 }, order { single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 12, lbottom 34, right 17, rtop 18, rbottom 25, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -16714, 10, -4 }, { 33011, 10, -4 }, { -3785, 10, -3 }, { -3788, 10, -3 }, { 18317, 10, -4 }, { 31807, 10, -4 }, { -54104, 10, -4 }, { -42696, 10, -4 }, { -51153, 10, -4 }, { -28458, 10, -4 }, { -28341, 10, -4 }, { -8068, 10, -4 }, { -18439, 10, -4 }, { -17759, 10, -4 }, { -7669, 10, -4 }, { 2377, 10, -4 }, { 15667, 10, -4 }, { 21385, 10, -4 }, { 34284, 10, -4 }, { 25634, 10, -4 }, { 42357, 10, -4 }, { 25062, 10, -4 }, { 41598, 10, -4 }, { 3307, 10, -3 }, { 24562, 10, -4 }, { -55911, 10, -4 }, { -63325, 10, -4 }, { -34561, 10, -4 }, { -46353, 10, -4 }, { -58037, 10, -4 }, { -52905, 10, -4 }, { -1868, 10, -3 }, { 371, 10, -4 }, { -1277, 10, -4 }, { 49038, 10, -4 }, { 18432, 10, -4 }, { 47762, 10, -4 }, { 32613, 10, -4 } }, y { { 14007, 10, -4 }, { -5632, 10, -4 }, { -5149, 10, -4 }, { 12634, 10, -4 }, { -669, 10, -4 }, { -43624, 10, -4 }, { 11933, 10, -4 }, { 7882, 10, -4 }, { 8742, 10, -4 }, { -528, 10, -3 }, { 3216, 10, -4 }, { -15791, 10, -4 }, { -14949, 10, -4 }, { 2486, 10, -4 }, { -7002, 10, -4 }, { -25777, 10, -4 }, { -23498, 10, -4 }, { -9902, 10, -4 }, { 10042, 10, -4 }, { 10831, 10, -4 }, { 20861, 10, -4 }, { 22886, 10, -4 }, { 32674, 10, -4 }, { 33695, 10, -4 }, { -34617, 10, -4 }, { 22673, 10, -4 }, { 6754, 10, -4 }, { 15264, 10, -4 }, { 7549, 10, -4 }, { 14395, 10, -4 }, { -1858, 10, -4 }, { -21688, 10, -4 }, { -7655, 10, -4 }, { -36043, 10, -4 }, { 20136, 10, -4 }, { 23792, 10, -4 }, { 41169, 10, -4 }, { 42964, 10, -4 } }, z { { 30144, 10, -4 }, { 10685, 10, -4 }, { -15233, 10, -4 }, { 8839, 10, -4 }, { -9922, 10, -4 }, { -2888, 10, -4 }, { -9268, 10, -4 }, { -18475, 10, -4 }, { 5308, 10, -4 }, { -5232, 10, -4 }, { 5917, 10, -4 }, { 2628, 10, -4 }, { -6655, 10, -4 }, { 15047, 10, -4 }, { 1342, 10, -3 }, { 97, 10, -3 }, { -591, 10, -4 }, { -1112, 10, -4 }, { 3614, 10, -4 }, { -7342, 10, -4 }, { 7482, 10, -4 }, { -14669, 10, -4 }, { 62, 10, -4 }, { -10873, 10, -4 }, { -1857, 10, -4 }, { -10506, 10, -4 }, { -12152, 10, -4 }, { -18373, 10, -4 }, { -28799, 10, -4 }, { 11691, 10, -4 }, { 7596, 10, -4 }, { -15202, 10, -4 }, { 20723, 10, -4 }, { 955, 10, -4 }, { 16008, 10, -4 }, { -23227, 10, -4 }, { 2889, 10, -4 }, { -16525, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03323CA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 801212, 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 { 45757, 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 { "10498660 4 17489034871583352168", "10673678 19 18341611465835227685", "10928967 22 8790622380730508536", "10937287 8 18194119844526318196", "11049842 53 16126144923146710087", "11370993 70 18265046006454852052", "11640471 11 18338797943784812530", "11725454 13 17531236279899455561", "12166972 35 18127123083230587683", "12403259 327 16225761952001811560", "12633257 1 14924220594381579892", "12788726 201 17060349478891559857", "13103583 49 7925092411028430021", "13134695 92 18119256056249262246", "13583140 156 17603866663692899307", "13590594 115 17977668602307758018", "13965767 371 18114174281024801780", "14251764 38 18115300077795037301", "14468879 13 17968379052008681169", "17980427 23 17701535100350927962", "1813 80 17838910226335463814", "19319366 153 18271511045249703183", "20642791 105 18051398862880247514", "20715895 44 18263629702614125077", "21033648 144 18041549364482328356", "21033648 29 14635684489709630159", "21304303 282 17768788103812026350", "2132832 1 17984978198279188154", "21475661 188 17386274407862321085", "21860390 5 18341331094126938502", "22749437 52 18340210803299645272", "23557571 272 14620229672607515411", "23559900 14 18338517422101717411", "469060 322 17902809779334292851", "474 4 18409165515098898659", "57724786 102 17676490600750759692", "5969126 39 17689717459730515470", "6034566 193 18045515362995762245", "6328613 192 18191310584413971868", "6523845 18 17905364975579413500", "7471813 234 17915171313202005698", "9981440 41 18266737081308791866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50258, 10, -2 }, { 998, 10, -2 }, { 413, 10, -2 }, { 186, 10, -2 }, { 708, 10, -2 }, { 252, 10, -2 }, { 97, 10, -2 }, { -696, 10, -2 }, { -226, 10, -2 }, { -677, 10, -2 }, { -81, 10, -2 }, { 155, 10, -2 }, { -115, 10, -2 }, { -76, 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 { 108184, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 24, 21, 39, 34, 27, 20, 28, 30, 26, 31, 25, 4, 23, 33, 22, 11, 37, 14, 32, 36, 29, 12, 5, 35, 19, 18, 8, 17, 6, 13, 9, 38, 2, 16, 7, 15, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.11", "10 0.08", "11 0.08", "12 0.03", "13 -0.15", "14 0.11", "15 -0.15", "16 -0.18", "17 0.11", "18 0.33", "19 0.04", "2 -0.08", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.49", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.57", "6 -0.56", "8 0.28", "9 0.28" } }, { 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 { 3, 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 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 5 18 19 20 rings", "6 10 11 12 13 14 15 rings", "6 19 20 21 22 23 24 rings", "7 3 4 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 1 } } }