51361283 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 35 16 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 20 20 21 14 17 19 12 21 6 9 11 8 9 7 8 10 22 23 12 13 16 17 14 24 18 15 25 15 26 19 27 28 20 29 30 21 31 32 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 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 32 -5.3345 2.8426 2.7155 -1.5746 -0.6017 -0.2354 0.3543 0.3378 -1.7479 1.0567 -2.6165 1.7703 -3.0756 -3.869 -4.0911 0.4353 2.367 2.3419 1.294 3.7274 3.9036 -0.3877 1.0684 -2.3877 -3.2547 -5.1015 -0.5892 3.0719 1.8357 1.0857 4.5008 4.7647 -1.3707 -3.5498 0.8375 0.2696 2.0904 0.1614 -0.9783 1.2897 1.4626 -1.9977 -0.598 1.6173 1.7916 -0.2843 0.9592 -2.6584 -2.3896 2.7469 -3.5304 2.6551 1.476 -1.5144 -0.5944 -1.5084 2.7126 1.2133 -2.5116 -2.055 3.5441 -4.1572 3.36 0.9752 -0.5853 0.6041 -0.6484 -0.2743 0.5857 -0.5501 -1.2812 -0.0128 0.4202 -0.3968 -0.5915 -0.0609 0.8183 -0.2141 0.5166 0.7019 -0.5621 0.4772 1.3343 0.2026 -0.4836 -1.8831 -2.0221 -1.1308 1.362 0.8216 1.0192 -1.3105 1.0038 2.1899 0.4713 -0.9014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB60300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.1998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18265327494590654501 1100329 8 18051417266788347273 11578080 2 17751073613719629861 12553582 1 17834398921372778783 12592029 89 18411701018961432248 12644460 14 18268727034061711497 12788726 201 17473253761952815562 13004483 165 17036405181780971851 13083527 12 18264752303600683123 13140716 1 17765158654667488369 13533116 47 18409729539648731731 13540713 5 18201438031092047385 138480 1 18194120712078167314 14787075 74 17984985049179442197 14955137 171 17987797381075386686 15375462 189 17901117325622011723 15475509 35 17534941531385557313 15927050 60 18267867366783658942 17780758 139 16456556804489338562 19591789 44 18268148832499904726 20028762 73 17551237693563593503 20567600 347 18334856177076722082 20600515 1 17481990034258886246 20691752 17 18114473270492802597 20905425 154 18200317619341084508 21421861 104 18268443342960990969 21501502 16 18271248214429910237 21524375 3 18271810184814413636 21650355 55 17400353451922901002 22393880 68 18341620282643340573 22956985 138 18115290186464145458 23366157 5 18261681376150935900 23419403 2 17752469976232864572 23558518 356 17261013945489421373 23559900 14 18196080058894337315 25147074 1 18059290973235621633 2871803 45 18270962453091688733 3091708 16 9115566554160755938 34934 24 18130224969315969879 352729 6 17977958104388512372 3759504 43 18118968246179673508 4340502 62 18261114136258590711 43471831 8 18410853299791468368 5104073 3 18268730337714527913 5312544 6 18337668728025983012 5902787 121 18123472674561548167 59755656 215 18337672035583551719 6138700 20 18341059523856170750 633830 44 18272094940956475012 7097593 13 17977669706093345115 7364860 26 18341054003963410404 81228 2 17404004311663629100 90316 7 17329991296230129562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.13 7.92 4.43 1.01 7.93 2.73 0.03 -0.94 -0.51 -5.32 1.47 -0.02 0.4 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 923.569 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.7 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 37 20 27 34 25 21 39 15 18 5 7 31 30 22 40 28 8 19 16 29 38 17 10 26 6 14 32 23 11 9 24 13 33 12 36 2 3 35 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.11 10 -0.18 11 -0.18 12 0.14 13 -0.11 14 0.11 15 -0.15 16 -0.15 17 -0.11 18 -0.15 19 -0.11 2 -0.08 20 -0.15 21 -0.01 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 4 0.33 5 -0.57 6 -0.33 7 0.36 8 0.23 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 3 acceptor 3 4 5 9 cation 5 2 10 16 17 19 rings 5 3 12 18 20 21 rings 5 4 5 6 8 9 rings 6 4 9 11 13 14 15 rings 21 0 0 0 0 0 0 0 1 1