PC-Compounds ::= { { id { id cid 67109393 }, 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 }, element { n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 18, 20 }, aid2 { 3, 4, 13, 3, 5, 14, 21, 6, 8, 15, 15, 19, 16, 17, 19, 16, 20, 18, 20, 19, 25, 26, 15, 17, 16, 18, 22, 23, 24 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -9231, 10, -4 }, { 14709, 10, -4 }, { 3396, 10, -4 }, { -15027, 10, -4 }, { 18085, 10, -4 }, { -2669, 10, -3 }, { -38465, 10, -4 }, { 28542, 10, -4 }, { -26179, 10, -4 }, { 41584, 10, -4 }, { 33755, 10, -4 }, { -47078, 10, -4 }, { -16991, 10, -4 }, { 2288, 10, -3 }, { -28081, 10, -4 }, { 31633, 10, -4 }, { -15969, 10, -4 }, { 23907, 10, -4 }, { -36645, 10, -4 }, { 41867, 10, -4 }, { 503, 10, -3 }, { -7627, 10, -4 }, { 17424, 10, -4 }, { 49647, 10, -4 }, { -46315, 10, -4 }, { -5517, 10, -3 } }, y { { -12483, 10, -4 }, { -10193, 10, -4 }, { -11711, 10, -4 }, { -23941, 10, -4 }, { -1936, 10, -3 }, { -2081, 10, -3 }, { 156, 10, -4 }, { -14628, 10, -4 }, { 19643, 10, -4 }, { 5911, 10, -4 }, { 21092, 10, -4 }, { 218, 10, -2 }, { -1691, 10, -4 }, { 664, 10, -4 }, { -7238, 10, -4 }, { -2381, 10, -4 }, { 11943, 10, -4 }, { 1256, 10, -3 }, { 13368, 10, -4 }, { 17297, 10, -4 }, { -19798, 10, -4 }, { 16895, 10, -4 }, { 1551, 10, -3 }, { 24375, 10, -4 }, { 31786, 10, -4 }, { 17738, 10, -4 } }, z { { -7248, 10, -4 }, { -4029, 10, -4 }, { -13711, 10, -4 }, { -32, 10, -2 }, { 5236, 10, -4 }, { 2398, 10, -4 }, { 6314, 10, -4 }, { 11976, 10, -4 }, { -18, 10, -2 }, { 1069, 10, -3 }, { -6767, 10, -4 }, { 8568, 10, -4 }, { -4373, 10, -4 }, { -3502, 10, -4 }, { 1781, 10, -4 }, { 6782, 10, -4 }, { -6218, 10, -4 }, { -10413, 10, -4 }, { 4107, 10, -4 }, { 341, 10, -3 }, { -19704, 10, -4 }, { -10967, 10, -4 }, { -18539, 10, -4 }, { 6069, 10, -4 }, { 7211, 10, -4 }, { 13059, 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 "0400021100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 383506, 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 { 41003, 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 { "10465860 228 18409165507073349418", "10498660 4 17275386516563764745", "10759866 29 18408047316580263568", "12173636 292 18342454855044946295", "122479 349 18343865489766414031", "12251169 10 18261390027091715638", "12363563 72 13551184511188404102", "12403814 3 18113896070318324437", "12633257 1 18114453483747242696", "13583140 156 17095515150597747725", "13764800 53 18060144249280772595", "14341114 328 18186802525697314360", "14787075 74 17250621348619977774", "15775835 57 18341332287953486912", "1741750 31 18272654545230001401", "17810953 82 18196660588154747737", "1798214 55 18272654536571910728", "19050596 39 18259983807686266184", "19862831 5 11672066336959420125", "201361 129 18334853935673395258", "20715895 44 17905320737559637881", "21065198 48 18334290998230303514", "21503847 285 18408608037508675922", "21756936 100 18196932395655551020", "23559900 14 18128265492738658351", "38570 142 17533807003006052452", "392239 28 17540541648489335170", "474 4 17895194471458160124", "49207404 50 18263098655656270443", "5104073 3 18407758135920281434", "633830 44 17987239915805596245", "7064713 232 18411976970737229288", "7097593 13 18187635852453279874", "7808743 9 18270683198428680952", "90316 7 17894911811044336405", "960060 61 9294704469168640865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35182, 10, -2 }, { 865, 10, -2 }, { 253, 10, -2 }, { 103, 10, -2 }, { 27, 10, -2 }, { 9, 10, -2 }, { -3, 10, -2 }, { -482, 10, -2 }, { 281, 10, -2 }, { 8, 10, -1 }, { 5, 10, -2 }, { -43, 10, -2 }, { 1, 10, -2 }, { -88, 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 { 786293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 18, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 12, 15, 11, 21, 19, 26, 24, 6, 5, 18, 23, 8, 17, 20, 22, 2, 25, 7, 10, 9, 3, 13, 4, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 0.72", "10 -0.57", "11 -0.62", "12 -0.9", "13 -0.15", "14 -0.15", "15 0.48", "16 0.48", "17 0.16", "18 0.16", "19 0.72", "2 0.72", "20 0.47", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "3 -0.66", "4 -0.42", "5 -0.42", "6 -0.23", "7 -0.57", "8 -0.23", "9 -0.62" } }, { 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 { 2, 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 12 donor", "3 10 11 20 cation", "3 8 10 16 cation", "4 7 9 12 19 cation", "5 1 4 6 13 15 rings", "5 2 5 8 14 16 rings", "6 10 11 14 16 18 20 rings", "6 7 9 13 15 17 19 rings" } } }, count { heavy-atom 20, 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 } } }