827322 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 16 7 7 7 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 1 1 1 1 1 2 2 2 3 3 4 4 5 6 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 6 10 6 9 13 8 12 5 9 13 7 8 11 15 12 11 14 23 24 25 16 17 26 27 18 19 28 29 30 31 32 33 20 34 21 35 22 36 22 37 38 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 29 30 31 32 33 34 35 36 37 38 1.9346 2.137 -0.4942 2.8711 3.7745 1.3007 -0.0425 -0.8868 1.9149 0.4581 -0.5088 0.8357 3.3442 0.3456 -2.3003 4.045 0.6878 -2.6334 -3.2768 -3.9595 -4.6029 -4.9441 -1.5146 0.891 0.9929 0.9905 -0.6798 4.4882 4.8799 3.4015 0.0284 0.5718 1.7208 -1.8929 -3.0369 -4.2238 -5.3702 -5.9762 1.9619 -0.6795 -1.8883 -2.7398 -2.0738 0.4273 0.4268 -0.7635 -1.893 2.7138 1.7902 -2.0899 -0.8411 4.1869 -0.6759 0.1651 4.8603 0.161 -1.4314 0.2434 -1.349 -0.5116 2.0835 -3.1167 -1.4405 4.6006 4.463 0.9558 -0.3141 0.5835 4.5074 5.9453 4.6493 0.7227 -2.0839 0.8856 -1.9356 -0.4494 -0.3595 -0.0974 0.9662 0.2016 -0.5893 -0.0182 0.3115 0.4781 0.5189 0.0489 0.3812 1.5153 -0.7311 -0.008 0.0249 -1.5557 1.3241 -1.0344 0.6647 -1.4593 0.2397 -0.8223 0.6572 1.8949 2.3854 -0.7931 -0.2844 -0.9442 -2.0814 -2.3349 2.1243 1.2392 1.6202 -1.5954 1.4997 -2.2945 0.7366 -1.1548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C9FBA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.9392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.178 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17181973323123476689 104564 63 18051689949792864465 10906281 52 18264781015953357944 11578080 2 17559373800008396832 116883 192 17981325590597708815 12035759 4 17900819349195859188 12293681 160 18261970612766345128 12553582 1 18338528442876385914 12623949 98 17834426740435845235 12707595 3 18410004442792813975 12730499 353 18048038764241276803 12788726 201 17906725908791911993 13134695 92 18413100671588778389 13140716 1 18267298738091941433 13540713 5 17683536039797556778 13911987 19 18118147950728927020 13955234 65 18196935698189574033 14178342 30 17759228610412502602 14790565 3 17618506476222976597 14866123 147 17474385777677024299 15210252 30 17749392542061170900 15230672 131 17543349814975144308 16945 1 18339081600235605554 1813 80 17988936547661037599 18785283 64 17974292319868675553 20645477 70 18339634646590872823 20671657 53 18342460326669627383 21029758 11 18409733958579060194 221357 26 18335414656733767767 221490 88 18262805202005754219 22620623 9 17697614194820733654 23419403 2 16957825474193952474 23557571 272 18051107238932441002 23558518 356 17902525791796490834 23559900 14 18268146646235145576 238 59 17976790380411869295 25147074 1 17609785193389055714 2748010 2 17469617659476778944 283562 15 18264773147520251418 3091708 16 9067958842881334904 3298306 158 17906180903454908020 3323516 105 18261111919680841607 532947 4 18053950829574244928 6438718 38 17699560351876869709 6443956 14 18410856602853804308 7164475 11 18122627154615196454 7364860 26 18339077228096197633 81228 2 18049996693127532112 84936 182 17984424315540403049 9709674 26 18190739937303889635 9862522 239 16827838297433680320 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.68 7.44 4.47 1.23 7.09 6.27 0.09 -4.29 3.33 -4.12 -1.93 -0.03 0.02 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 953.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 4 1 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.14 11 -0.15 12 0.43 13 0.01 14 0.18 15 0.09 16 0.18 18 -0.15 19 -0.15 2 0.38 20 -0.15 21 -0.15 22 -0.15 23 0.15 3 -0.7 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 5 -0.34 6 -0.04 7 -0.09 8 0.45 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 17 hydrophobe 1 3 acceptor 3 2 4 9 cation 3 2 5 13 cation 5 1 6 7 10 11 rings 5 2 4 5 9 13 rings 6 15 18 19 20 21 22 rings 7 2 3 6 7 8 9 12 rings 22 0 0 0 0 0 0 0 1 1