23327291 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 8 8 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 18 18 18 19 20 20 21 21 22 23 24 24 24 15 22 24 5 13 18 5 15 17 6 7 9 11 14 8 10 25 12 16 26 10 27 28 29 30 15 31 32 13 33 34 35 36 19 37 17 20 21 19 38 39 40 23 41 22 42 23 43 44 45 46 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 3 4 6 7 3 1 6 5 9 11 14 1 1 7 5 10 8 25 2 1 8 7 12 16 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 35 36 37 38 39 40 41 42 43 44 45 46 0.1865 4.6037 -1.6745 -0.216 -1.3488 -2.5649 -1.0838 0.0413 -3.3065 -2.4821 -1.9005 -0.3581 -0.743 -3.4745 -0.5235 1.2632 1.1036 -2.1123 -3.2385 2.5492 2.2333 3.5067 3.6642 5.875 -0.7149 0.2918 -4.3314 -3.3703 -2.5302 -2.8723 -1.7479 -2.4524 -1.201 0.4629 0.154 -1.2054 -4.3169 -2.4814 -1.2866 -3.8812 2.687 2.141 4.6264 6.6327 5.9751 6.0829 3.046 1.193 -0.8406 0.7842 -0.1155 0.7193 -1.0559 -1.9973 -0.2204 -1.5293 1.9562 -2.7974 -1.8767 1.1992 2.0541 -1.1238 0.2334 0.0177 0.9151 -1.6718 1.005 0.4399 -0.8909 0.5566 -0.4963 -2.6765 -0.4505 0.2377 -1.9774 -2.2602 1.8306 2.8867 -3.4561 -3.4514 -1.4358 -2.4951 1.8341 -0.6112 0.6201 1.3262 -2.7062 2.0378 -1.3838 1.2999 -0.2713 0.2484 0.5935 -0.4472 -1.1876 -0.0136 0.0589 0.5174 1.2366 0.7929 1.5119 1.5902 1.1529 -0.4523 -1.6147 -0.5913 0.5068 0.4476 0.0379 -2.2872 -1.8782 0.5326 -0.2483 -0.155 0.232 -0.336 2.1127 1.6164 1.1986 2.5059 2.5873 0.8745 2.2308 0.9844 -0.2101 -0.7716 -2.066 -2.3939 -0.3313 -3.1068 -2.6846 -2.6502 0.8363 -0.5718 0.3217 -0.605 -1.0462 0.6943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0163F23B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.9411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 16733818680111033635 10906281 52 18268729216258837497 10948715 1 17969775285836362551 11578080 2 16664320646015893695 11961588 58 17313926594267419607 12011746 2 18334580191579912131 12035759 4 17985525789772482759 12173636 292 18339653260604229650 12403814 3 17240489159948749415 12553582 1 18343300384019179992 12969540 114 18411125935698915476 13027679 85 18266465493003690361 13140716 1 18192162503053739490 13224815 77 18409164416061829714 13583140 156 16732699454710229528 13994607 96 18335145305779814116 14142880 1 18259704488757063381 14289901 80 15936700302299524138 14787075 74 18116161132468735083 14790565 3 18271253707182106913 15163728 17 15479607905353860025 15420108 30 15387791829450877328 16945 1 18050294661031905795 17492 54 18268406024063866365 17980427 23 14562824239283180495 192875 21 17975392656182575834 20600515 1 17388856164428183739 21756936 100 18201167589458870680 23227448 37 17676773161952684748 2334 1 18409735083617931370 23402539 116 18202563982153297844 23419403 2 18115868684620514691 23493267 7 17676198074532669040 23558518 356 17618782453524783025 23559900 14 18334575695171107562 25 1 18115855322507713021 2748010 2 18409172120726847619 34934 24 18409165506883491080 350125 39 18043540609909718521 4340502 62 17969793969392902281 474 4 18193554467568098025 4921388 177 16200434705892702630 5939293 188 16249980512295765704 633830 44 18198069075223190902 90525 40 18057602062348795998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 7.14 2.55 1.6 10.52 0.07 0.58 -2.46 0.84 -0.27 -0.35 -1.87 0.24 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1075.949 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.57 11 0.06 13 0.27 14 -0.29 15 0.57 16 -0.14 17 0.12 18 0.41 19 -0.29 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 37 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 5 0.57 6 0.14 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 cation 5 4 5 6 11 15 rings 5 5 6 7 9 10 rings 6 16 17 20 21 22 23 rings 6 3 5 6 14 18 19 rings 6 3 5 7 8 12 13 rings 6 4 5 7 8 16 17 rings 24 4 3 1 0 0 0 0 1 2