24686235 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 50 51 52 53 54 55 56 57 58 16 8 8 7 7 7 7 6 6 6 6 6 6 6 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 22 22 23 24 25 25 26 26 27 27 27 28 28 29 29 31 31 31 32 32 32 18 21 15 27 30 32 8 9 12 10 11 13 12 23 18 23 10 33 34 11 35 36 37 38 39 40 14 15 17 16 18 19 20 21 22 41 24 42 25 26 43 24 44 45 46 28 47 29 48 31 49 50 30 51 30 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 5.2747 -3.7842 1.6817 0.5259 -2.2805 1.0078 3.2539 -0.1776 -0.1487 -1.5742 -1.5473 1.4493 -3.6783 2.8094 -4.4103 3.5601 -4.3387 3.6398 -5.8025 3.0756 4.9062 -5.7309 1.9271 -6.4628 3.0085 2.6733 -4.1101 2.5392 2.2038 2.137 -2.9144 1.2869 -0.2595 0.3826 0.4205 -0.238 -2.1188 -1.4922 -2.0593 -1.462 -3.8026 -6.3863 5.7 -6.2452 1.547 -7.5466 3.3163 2.7188 -4.9638 -4.3757 2.4889 1.9069 -3.1336 -2.0485 -2.6252 0.4355 2.1306 0.9518 2.2444 -1.1875 -4.8161 0.875 0.7906 3.16 3.978 0.74 0.1918 1.3532 0.7935 1.8864 0.8536 1.602 -0.1375 0.3847 1.9198 2.69 -0.0624 -0.9557 0.5902 1.9949 4.1169 1.0039 -1.4739 -1.7344 -2.4931 -2.7707 -3.0314 -3.5495 -3.4007 -5.5564 -0.3248 1.2184 0.2789 -0.876 1.1412 2.4417 0.2419 1.8315 2.7184 -0.8217 -0.1444 2.8271 5.1309 1.0641 -0.8794 -1.3444 -2.875 -2.4718 -3.1688 -3.5805 -4.4165 -3.0216 -3.4362 -5.0885 -5.7263 -6.5398 -0.5575 -1.053 0.7208 0.2606 0.2554 -0.0565 -0.4619 1.5364 -0.8464 1.4176 -1.0234 0.0203 0.2039 -0.1401 -0.4501 -0.113 0.8145 -0.3758 -0.4933 0.1016 -0.3248 0.7711 -0.2903 0.1173 1.395 -0.9835 -0.5812 1.6033 -0.7752 0.5183 -0.7768 -0.4332 1.7886 2.3484 -1.7791 -0.6134 2.3458 1.3089 -1.8169 -1.3709 1.3193 -1.0064 -0.3563 1.2429 -0.3474 0.0812 2.252 -1.9977 -1.1514 0.4831 2.613 -1.6621 -0.4363 -0.2235 -1.8324 -0.9393 -1.1107 -0.0874 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0178AE9B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.5154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.908 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18193829565278068258 11007060 377 17980208805255559408 11135926 11 18408877426136315982 11421498 54 17988652869651382768 12107183 9 17765441941973309441 12236239 1 18060142045810276928 12788726 201 17489315135843275625 13583140 156 18262817240941295633 1361 2 18410013230015995616 13785724 45 17765441941688050111 14117953 113 18053378790947494095 14790565 3 18266461103583881246 15250474 111 18341600547637938623 15274700 147 15369823236957902205 15400415 2 18338799021874858189 15484559 13 18411990174009516452 15664445 248 18268719320390339414 15968369 153 17264120057464575998 16067690 210 16056606409074853387 16993438 75 17901111029010435634 17138139 8 17700116987764058238 17818456 19 17700138694919649769 18681886 176 17704071828358378844 20028762 73 18342737391464511790 20511986 3 18060128851844810413 21133410 32 15943509492080820738 21133410 58 18119515545937361223 21285901 2 17386006122302921444 21421861 104 18336827468539580184 22033318 11 17624448306311654377 22393880 68 18270686488151953836 23559900 14 17631459964448066335 3633792 109 18337095806155825461 38695281 34 18337392755139950328 4058900 60 18262251030949544724 4073 2 18261119616589232049 463206 1 18335423439340916794 5309563 4 17832988247859624034 613672 6 17615100219180046934 70251023 43 18050297968510196834 8272917 22 18410297995133320884 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.73 12.2 6.2 1.18 16.01 6.63 0.31 -5.46 -0.88 -5.97 -0.32 -0.05 0.37 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1369.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 11 9 13 2 8 5 4 6 7 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 -0.05 17 -0.15 18 0.3 19 -0.15 2 -0.36 20 0.05 21 -0.11 22 -0.15 23 0.47 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.08 32 0.28 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 51 0.15 52 0.15 6 -0.62 7 -0.57 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 acceptor 3 6 7 23 cation 5 1 14 16 18 21 rings 6 13 15 17 19 22 24 rings 6 20 25 26 28 29 30 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 18 23 rings 32 0 0 0 0 0 0 0 1 1