35746207 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 16 9 9 8 8 7 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 2 3 4 4 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 21 21 22 22 23 8 10 16 17 20 34 20 8 11 8 9 12 20 24 25 11 14 15 13 26 16 17 18 27 19 28 21 22 19 29 30 23 31 23 32 33 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 7 8 9 12 13 26 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 1.6485 -2.28 -1.9971 -0.8523 -0.8939 0.9188 -0.7226 0.5302 -0.7544 2.7743 2.204 -1.9528 -2.1342 4.0688 2.9583 -2.2925 -2.149 4.7937 4.2477 -0.8479 -2.4655 -2.3221 -2.4801 -1.6277 0.1379 -2.8715 4.5016 2.5412 5.7976 4.8264 -2.5882 -2.3332 -2.6144 -0.9023 -0.7522 0.1812 1.285 -5.0165 -3.2297 -0.1438 -1.361 -0.7387 -2.8718 0.1146 0.3509 -0.7276 0.6929 0.5541 1.0519 1.0865 1.6476 1.2454 1.4921 -3.6823 2.4351 2.9962 3.39 -3.1116 -3.1893 -1.2874 0.365 1.2503 1.5943 2.0315 2.7415 3.7394 4.4399 -5.5504 -1.7117 2.1161 -2.5009 0.0906 1.4894 0.6861 -0.6177 -0.4175 -0.9244 -0.7349 0.5196 -0.5304 -0.2019 -1.0557 1.4855 1.127 -1.2187 -0.0818 1.1729 0.3539 1.439 -0.9067 0.4222 -1.5432 -1.4729 -0.6856 -2.0333 2.4687 -0.3097 1.9178 2.4736 -1.6984 0.6651 0.912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0221719F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17762099516317620573 10670039 82 17761778764815567116 11578080 2 11910302855884145223 121448 382 18270665524326703284 12156800 1 15254477676612444952 12173636 292 18341896251324459685 12788726 201 18192973014769575595 13134695 92 16968854468936204047 13140716 1 17979634868200002538 13149001 5 17617625076161500095 13294875 104 17838610068165884906 133893 2 17760349012423251775 13583140 156 17749100106776423672 13681431 1 17257650015318227019 14466204 15 17761770668394836914 14713325 29 18197791088318886022 14955137 171 16396915531353648768 1813 80 17546455934410195606 20510252 161 18341323478906900167 20600515 1 18049451640688351391 21033648 29 18340205198610462904 21120745 212 17760957394372074564 21304303 282 17906126855063663558 21524375 3 18270963414768665703 22907989 373 18127966619197617196 23175994 123 16462219263733448783 23419403 2 15475705884367590559 23557571 272 18126282176026046036 23559900 14 16957915527053056157 25 1 17773325543138373636 3187 122 17693352844049247136 350125 39 18338804394636209431 35225 105 18261667168399095291 469060 322 18334860545760023453 6086070 43 16242369706300525933 6442390 28 18268167404212721419 7288768 16 17988098715400483208 81228 2 18267594695825084831 9981440 41 18264472997709298289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.91 6.49 4.66 1.77 7.96 5.73 0.12 -6.35 -0.43 -4.05 -0.97 -0.44 -0.37 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 24 13 15 23 12 16 21 4 7 17 8 18 19 11 10 9 5 20 6 3 22 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.04 11 0.23 12 -0.18 13 0.03 14 -0.15 15 -0.15 16 0.19 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 0.66 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.09 8 0.33 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 20 anion 5 1 6 8 10 11 rings 6 10 11 14 15 18 19 rings 6 13 16 17 21 22 23 rings 23 0 0 0 1 1 0 0 1 1