54424996 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 16 8 8 8 8 8 7 7 7 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 11 7 28 2 1 11 8 10 12 29 1 1 18 9 16 20 33 1 1 19 15 34 21 24 35 3 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 1.5528 1.516 -2.1897 3.0914 4.945 -4.7208 1.8585 -1.1872 -4.6451 0.8141 0.1854 1.26 3.0038 2.6517 3.3918 -2.2801 3.8112 -3.6036 4.5623 -3.9027 4.924 -4.0632 -4.0172 6.126 -4.3385 -4.2925 -4.4532 0.2286 0.308 -1.3687 2.0566 3.3618 -3.5399 5.1568 4.3277 -5.5318 -4.4259 3.5917 -3.9762 -3.9001 6.6767 5.8242 6.8065 -4.4623 -4.38 -4.7653 1.2352 2.1935 2.0581 -0.5325 0.4949 -3.9964 0.8923 1.8254 2.3383 0.8653 2.0553 1.7695 0.1639 -0.2233 -0.4103 1.8464 0.076 1.5576 -1.2551 0.0728 -2.1565 -0.6079 -0.6141 -3.0297 -1.9753 -1.9814 -2.662 -0.0623 3.047 1.6312 -1.1182 -0.0896 1.924 -1.1203 -2.3472 2.2126 3.3316 -0.6141 -0.0864 -0.1028 -2.8271 -4.0816 -2.8731 -2.5002 -2.5048 -4.3077 2.3986 -2.1538 1.6687 -2.3293 -1.4696 -0.2332 -0.216 -0.4091 0.4346 0.7923 0.0358 -1.0512 -0.1382 2.35 1.0267 0.4604 -1.3674 -0.2395 1.1764 -0.2382 0.2663 -1.4452 0.9704 0.4166 -1.4435 0.9722 -0.2347 0.7615 0.4874 -1.3911 2.5654 3.1736 -1.2718 2.0759 -0.6207 -0.0529 0.3627 -3.1691 -2.3945 1.9219 1.3407 0.4236 -0.426 -2.3868 1.9205 0.6872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033E75A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.285 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18336260163653084810 10498660 4 11675141675904972615 10622 236 18334285496414750707 10928967 22 18126855017384913967 11370993 144 16415491419575066289 11621639 183 16628831761262884000 11796584 16 18271251521269820316 12422481 6 17846207796936534950 12616971 3 17676491592497567688 12633257 1 15338848624402776717 13009979 54 18409736135843097577 13583140 156 16630516328476490117 14251751 18 18343861096046856850 14251764 75 8790066084303628695 14480069 147 17822583793107164011 14739800 52 9438534871064441190 14848178 5 18409718578006072875 14848178 96 10737548510906528923 14950920 106 16629954546907284667 15163728 17 10737287909497296360 15484559 13 12984810343798591292 15510800 12 17989208118480684943 15537594 2 18260561034316655913 17492 89 18338512066546024195 17909252 39 18119255201186364850 20626108 58 18335697256443543172 22393880 68 17313093142535792349 23559900 14 18342726443060286881 2838139 119 10737587007257877778 3459 110 16127797690870389575 44062 13 18334572435047992285 46194498 28 14852470872315561871 463206 1 18262518087330432059 508706 21 18273219694755668823 5104073 3 18060700602148857025 559249 180 18337669699248085781 57307002 182 13829558921565935467 574716 61 17530686523911487789 7970288 3 18337951311263421067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 13.31 3.49 2.03 1.39 2.33 -0.02 11.88 0.78 -2.87 0.03 1.57 -0.53 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.43 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 26 23 29 10 27 24 5 28 9 6 25 11 21 20 22 14 3 8 12 4 13 15 19 16 17 18 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 3 0 1 0 1 0 1 24