61395455 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 16 8 8 8 7 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 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 8 15 7 15 20 31 20 9 15 10 11 12 13 14 9 16 17 20 21 22 13 23 14 24 25 26 18 27 19 28 19 29 30 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 3.2287 0.5811 -5.9633 -3.7071 1.4619 -3.291 -0.7138 3.7998 2.7046 -4.6685 -2.6476 -2.6457 -1.359 -1.3571 1.6181 5.1219 2.9437 5.3307 4.2573 -4.6945 -5.2171 -5.2165 -3.1386 -3.1352 -0.8632 -0.8598 5.9649 2.1123 6.3463 4.4391 -5.9795 -1.9253 -2.1772 1.9977 2.2336 -0.0462 -0.5742 -1.6417 -0.2984 0.5706 -0.0033 -0.8413 -0.8407 -1.3751 -1.3745 -1.3495 0.1748 1.962 1.5562 2.44 1.5126 -0.3535 -0.3549 -0.6362 -0.6351 -1.5811 -1.5801 -0.5094 2.6613 1.9433 3.5112 2.9785 -0.0017 -0.0004 -0.046 0.0441 -0.0007 0.0025 0.0006 -0.0019 -0.0012 0.0041 -1.206 1.21 -1.207 1.2091 -0.001 -0.0027 -0.001 -0.0026 -0.0018 0.0037 0.8868 -0.8786 -2.1536 2.1583 -2.1517 2.153 -0.0033 -0.0004 -0.0031 -0.0018 -0.0455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A8D1FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.6161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17617941327309726594 11089746 13 18341043099489741326 11370993 144 18113336410040741970 11552529 35 17243023616019176642 12107183 9 18263634070590649354 12596602 18 16588029043068817457 12633257 1 16153713162519862805 12788726 201 17203333239363985497 13103583 49 12613037141770668573 13402501 40 18408322177054520469 13544653 18 10015579540903017343 13740256 8 9223237347097156706 13785724 45 17906448823615552898 14123255 352 18410575080637351341 1420 369 8502376641427069700 14251764 38 18270405966769018977 14790565 3 17758405450129697340 15163728 17 17345208722480595797 15188451 53 15864649374593951523 15196674 1 18410856563971719105 17834072 32 18412546513338459501 17959699 21 18413388756657242440 193927 3 11386358227781482738 20157964 124 18340768148515807199 20374829 77 11312060928721519423 21033648 29 18340482378318716904 21421861 104 17822838794332457330 21503847 285 18336547131834840810 21864079 5 18411135857178993906 22289505 5 18272092673930543420 23227448 37 18341332275226931727 23402655 69 18272368685329188382 23559900 14 18341894039854307986 270888 7 18410854373523028617 27216 239 18188775083906869795 2838139 119 18338509721736597405 335352 9 18410856543420250486 3472631 163 18272088284220909181 351380 180 18410292484774247337 4028521 119 18131636711358323704 4259306 186 9727627289753589889 465052 167 7853566933284099257 474 4 18410009927181233931 5104073 3 18040432196122926418 543358 83 18411982438747126442 57724786 102 18040998488220137188 59682541 35 18114477708470834873 6328613 192 18189343519330314676 633830 44 18409162199500704022 76465 3 10159710079302518670 8272917 22 18341613690211711598 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.85 12.54 2.65 0.91 2.41 0.93 0 9.18 0.04 -0.21 0 0.61 -0.33 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 848.716 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 38 46 10 36 13 25 44 55 30 23 35 51 47 21 5 16 6 4 27 34 39 31 40 33 12 28 19 32 56 8 3 2 24 54 11 7 20 50 53 18 48 43 17 49 45 41 52 37 29 14 42 9 26 15 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.2 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.44 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.15 20 0.66 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.5 4 -0.57 5 -0.57 6 -0.14 7 0.08 8 0.04 9 0.23 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 6 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 1 5 8 9 15 rings 6 6 7 11 12 13 14 rings 6 8 9 16 17 18 19 rings 20 0 0 0 0 0 0 0 1 1