69821521 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 4 -1 7 1 1 2 3 4 5 6 6 6 7 8 8 8 9 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 12 10 7 7 10 13 21 11 9 10 12 11 14 15 16 17 15 22 23 18 24 19 25 20 26 20 27 28 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 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 -1.2176 -0.2585 0.8197 -4.6996 -4.1666 1.3941 -4.0342 -0.8772 -1.765 0.5166 -3.0932 -1.3175 2.781 -3.5336 -2.6457 3.4293 3.4979 4.7948 4.8633 5.5118 0.9996 -4.5658 -3.0052 2.9439 3.0048 5.3009 5.4217 6.5749 -1.9925 3.2821 0.6215 -1.5209 -1.9927 0.094 -1.3035 0.6548 -0.421 0.4661 -0.2345 1.917 -0.1797 1.0278 2.1035 -0.089 -0.5411 -0.3595 -0.8116 -0.7206 0.0005 1.1899 3.0806 0.1838 -0.6157 -0.2892 -1.093 -0.9311 -0.7431 0.2027 -1.8201 -0.9011 1.1755 0.3931 0.1377 -0.2292 -0.2443 -0.6302 0.1391 0.1693 0.3012 0.5373 0.5527 -0.9306 1.4418 -1.0216 1.3508 0.119 1.327 0.8385 0.8654 -1.8567 2.4076 -1.9801 2.2388 0.0482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429645100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18113903732676864112 11045515 52 17022619771264214276 11046707 91 18333448742110826441 11315181 36 18259985968482083864 11370993 144 16701472155875480123 11578080 2 17823675603505585916 12236239 1 17967540042678744956 12553582 1 18339637935997835574 12596602 18 18259704506495815792 12616971 3 17385734547552615332 12633257 1 17346321552169045299 12788726 201 18336275599638627850 13583140 156 17774143605791078318 13675066 3 17489866021143683076 13760787 5 16877668937550680084 13862211 1 18341890844567373463 14178342 30 17987256472962395057 14420673 8 17836084468999836630 15099037 37 18271810103230977997 17804303 29 18344145899243140721 18222031 100 18271802470973664999 200 152 16587743110105573940 20028762 73 17916302930201813759 20281475 54 18041837316696988994 20645477 70 15068625933974609464 21033648 29 16701443581748126432 21065201 7 18270684134994775806 21452121 71 18261398892073402849 21650355 55 18411980239370865361 22079108 93 14261346994358211303 22182313 1 17987255347675598207 22646028 1 17967250880153445746 2297311 6 18272380750145517532 23366157 5 18045507670852026133 23402539 116 18201994426481964949 23557571 272 18058742298914988741 23559900 14 18410003368813827688 2838139 119 13757526461639629803 3009799 131 18269253760761929973 312423 11 18334586758495262900 314173 85 18343304777401146739 474 4 17460327766187395932 5104073 3 18413392055055346672 573450 72 18261954046740036912 57724786 102 15482668031150553858 602551 16 18343581850369123542 633830 44 13183022925843328188 7970288 3 18337952406322046811 8863177 126 17681003091324585907 90316 7 18338235959830482393 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 387.76 10.56 2.38 1.22 8.11 1.36 -0.02 -5.15 1.82 -3.14 0.15 0.89 -0.23 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 819.339 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 6 8 7 10 3 1 5 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.54 11 0.13 12 0.18 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.55 7 0.91 8 0.09 9 0.18 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 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 6 13 16 17 18 19 20 rings 6 8 9 11 12 14 15 rings 20 0 0 0 0 0 0 0 1 2