91572 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 8 8 8 8 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 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 6 9 8 12 14 15 24 42 6 7 8 25 10 26 9 13 27 28 11 12 17 14 18 20 16 29 16 19 21 22 30 23 31 19 32 33 24 34 35 36 37 38 39 40 24 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 5 6 8 7 25 2 1 6 1 10 5 26 2 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 -0.2517 -2.5835 3.8394 -5.0661 -1.1101 -1.4738 0.1888 -2.1965 0.6324 -2.4597 1.8492 -2.946 0.9564 2.6246 4.366 2.1803 -2.8861 2.3222 3.5038 -3.8078 5.7187 4.5815 -3.7628 -4.219 -0.9022 -1.9113 -1.8565 -3.0881 0.6285 2.7953 -2.5285 1.7258 3.8683 -4.166 5.591 6.3718 6.2381 5.215 3.629 5.0498 -4.0762 -5.245 0.0853 1.5535 0.1278 -2.4717 2.1395 0.837 1.7296 2.5806 0.566 -0.0179 -0.0203 0.379 2.3548 0.6014 -1.0774 1.7795 -1.2417 -1.2345 -1.7252 -0.451 -0.6981 -2.0672 -2.061 -1.6679 2.9344 1.0764 3.4337 2.9134 3.2729 2.2571 -1.5676 -1.7221 -2.635 -0.1452 0.0441 -0.2352 -1.5669 -1.6278 -2.3179 -2.9975 -3.0068 -3.2719 -1.7318 1.1055 0.9191 1.3802 -0.7797 -1.5107 -0.1786 0.188 -0.7945 -0.7505 -0.476 0.5007 0.7868 0.5065 0.3235 1.1338 -1.2868 -1.114 -0.7342 1.2221 -0.2905 1.4746 -0.5748 0.6814 -1.5073 -2.4885 0.7854 -0.3594 1.2618 1.893 -2.2604 -1.8753 -1.2052 2.2022 -1.0878 0.4587 -0.7096 2.2542 1.9572 1.1346 -1.0087 0.8569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000165B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.9689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.171 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 9943539483475223227 10928967 22 18410852157700173302 11370993 144 17202212815112858206 11552529 35 17632570548222222535 11578080 2 17967805072410978733 11640471 11 12247396731454455997 11796584 16 17750783351656659530 12363563 72 18114184172186602691 12422481 6 17984735301685349451 12553582 1 18271814561333165783 12633257 1 17561089145859285155 12714826 92 18335703776035152308 12824470 246 17968370161257281010 12892183 10 17988364870434537913 13103583 49 18271821119969831203 13140716 1 18201712917051174288 13224815 77 18261955146367709214 13544653 18 18336259145566176005 13583140 156 17845927451039785056 14142880 1 12175616266297720273 14223421 5 18272928345074124685 14251764 30 18059307478547300366 14341114 176 18130792295144720370 14341114 328 16772962543985273059 14787075 74 18408888460387106648 14790565 3 17476071809823159120 14848178 5 17749938999630241154 14848178 96 9439411232775267354 14955137 171 17704079482438239792 14957384 54 12535622756820315658 15163728 17 10591756640770826408 15209289 33 18408325479599164450 15238133 3 15625958567634826147 15475509 84 17846511322111670401 17780758 139 18200585887620193458 1813 80 18040441009411472853 18186145 218 12540991659324256852 19862831 5 13840266978929023124 200 152 15213024821366671172 20028762 73 17845364617009199815 20681677 274 18341325699341773201 20775530 9 17970912395403074779 21033648 29 16271354198100951378 22393880 68 11891340858956040528 22950370 63 18342181046885318294 23559900 14 18261382364902240853 2838139 119 10663819646193682202 3472631 163 11743841344030556451 5104073 3 18271796871032604762 5486654 36 18411421682904821777 57724786 102 12823295723911254506 633830 44 14057859132197383582 7097593 13 17988645263132159149 7970288 3 18114750442240285819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 10.15 2.78 1.47 4.74 0.4 -0.02 -8.29 3.24 -1.44 0.59 -0.39 -0.27 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1068.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 -0.14 11 0.03 12 0.08 13 -0.15 14 0.08 15 0.42 16 -0.15 17 -0.15 18 -0.18 19 -0.29 2 -0.36 20 -0.15 23 -0.15 24 0.08 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.53 41 0.15 42 0.45 5 0.14 6 0.42 7 -0.14 8 0.28 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 15 21 22 hydrophobe 5 1 5 6 7 9 rings 6 10 12 17 20 23 24 rings 6 2 5 6 8 10 12 rings 6 3 11 14 15 18 19 rings 6 7 9 11 13 14 16 rings 24 2 2 0 0 0 0 0 1 3