25237217 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 49 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 11 14 15 16 22 5 11 33 12 7 8 11 24 9 25 26 10 27 28 10 29 30 31 32 13 34 17 18 20 21 35 16 19 17 36 19 37 38 39 40 41 42 43 44 23 45 46 47 48 49 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 4 12 13 34 1 1 2 5 10 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 49 -3.8131 4.7643 2.9275 -2.9144 -1.6392 -5.2913 -5.7182 -6.3541 -7.0658 -7.0311 -3.9436 -0.7512 0.6928 5.5441 3.427 2.5049 1.1379 1.6148 2.9819 6.1929 6.5777 2.549 3.6072 -5.2561 -5.8074 -4.9959 -5.9676 -7.0903 -7.877 -7.2223 -6.4317 -8.0306 -3.0715 -1.0346 4.9177 0.4299 1.2826 3.6838 6.7949 6.8319 5.4259 7.2313 7.1977 6.0951 2.4498 1.5859 3.7183 4.5831 3.3471 -1.2248 0.3177 -1.7446 0.8899 0.451 0.6111 0.564 -0.1652 -0.1495 -1.0425 -0.0209 1.3812 1.0994 0.6315 0.5661 -0.469 -0.2025 2.1346 1.8679 -0.6394 1.6856 -2.7298 -3.8117 1.6448 1.5704 0.017 -0.7504 0.54 0.5828 -0.7144 -1.9388 -1.3597 1.8766 2.4343 1.034 -1.0168 3.1542 2.6888 -1.1237 -0.4335 -1.3598 1.3266 1.9512 2.5944 -2.2869 -3.1616 -4.2767 -3.393 -4.5861 -0.5219 -0.447 -0.7538 -0.182 -0.2844 -0.1439 1.3275 -0.9229 1.3475 0.1203 -0.3144 -0.1457 -0.2261 0.7053 -0.376 -0.531 -0.4559 -0.0713 -0.1462 1.2321 0.3387 0.2057 0.2454 -0.5089 1.7507 1.9455 -1.7631 -1.3295 1.257 2.271 0.3169 -0.1905 -0.0002 0.0397 1.513 -0.5871 0.1062 -0.0334 0.4557 2.0962 1.5338 -0.4642 1.2004 -0.0343 1.2046 -0.0872 -0.7398 0.5089 0.9725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018116E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.4047 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 10879994644579058707 11315181 36 17775286102000412737 11719270 70 18408600375197543906 11963148 33 18261104197282943994 12166972 35 11530480034386494670 12236239 1 17489592255401374637 12516196 113 17917713513208969905 12596602 18 17489873721708802419 13073987 5 18340492166981687641 13533116 47 18342177734885544427 13668630 136 15574712495475403353 13955234 65 18412824715597830088 14251764 18 18271526489524175093 14849402 71 18058447788802862192 14863182 85 18410300186083451166 15250474 111 18129653223180473055 15537594 2 18272367581564934687 15849732 13 13334733544607114200 17492 89 18121777227953433314 17844677 252 16950568796567519717 18335252 114 9511464403022838738 19377110 9 18130788923547992065 20645477 70 18334294245389109543 20735858 18 18411411818098165664 20771845 171 17749402451589718766 21150785 3 13840269182780054240 21267235 1 18341052922433401318 21315763 178 18202562874114857245 21521721 280 18270680986879304392 21623969 137 18259990374849673427 22224240 67 18341888636996004496 22956985 138 17754726140810372258 23559900 14 18337948021323441817 29717793 49 13190058687421121912 3178227 256 18411699915856723408 3663271 9 18131637760063677683 4073 2 18263931097844028187 4093350 32 17132120109058516414 42630746 31 18413671301471115518 4340502 62 18411418410577708750 46194498 28 17458348549902585389 465052 167 17749103384057509832 5104073 3 18198909106591871945 5758199 1 18272651294383188360 58260988 393 16773516582255823040 59682541 35 18272645788361527528 59755656 215 18408323280834020996 59755656 520 11887672866860521437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 20.03 2.59 0.98 21.94 2.7 0.25 1.09 5.45 -4.74 0.07 0.63 0.05 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 23 11 12 21 13 6 16 9 20 7 8 17 2 19 5 3 14 22 10 4 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 11 0.57 12 0.3 13 0.09 14 0.28 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 22 0.28 3 -0.36 33 0.37 34 0.06 36 0.15 37 0.15 38 0.15 4 -0.37 5 -0.51 6 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 14 20 21 hydrophobe 5 6 7 8 9 10 rings 6 13 15 16 17 18 19 rings 23 0 0 0 1 1 0 0 1 2