6421572 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 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 4 5 3 15 16 6 17 18 7 19 20 8 21 22 7 9 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 0.7864 1.9775 3.2057 0.9459 -0.416 3.3074 2.2644 -1.6473 4.6113 -2.3267 -2.089 -3.4685 -3.2306 -3.9204 2.1601 1.8409 4.1044 3.1684 0.1919 0.8457 -0.5221 -0.3528 2.3501 5.4212 4.8423 4.5944 -1.9827 -1.5741 -4.0055 -3.5848 -4.8098 0.7209 1.5002 0.9711 -0.6857 1.2971 -0.5329 -1.2843 0.5469 -1.1266 0.9437 -0.5326 0.2482 -1.2282 -0.8378 1.4631 2.5549 1.4077 1.3085 -1.3046 -0.8105 2.3463 1.3134 -2.3668 -0.7894 -0.8202 -2.2212 1.7867 -0.8395 0.5519 -2.0714 -1.3789 0.1157 0.4695 -0.2864 0.5202 0.7143 -0.2755 0.1147 0.2849 -0.7126 -0.8593 1.0385 -1.2571 0.6405 -0.5074 1.5521 0.2008 0.1656 -1.33 0.0227 1.6059 0.4074 1.8113 0.1467 -0.0577 -1.7379 -0.6869 -1.452 1.9443 -2.1509 1.2263 -0.8169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061FC4400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16805590457060522525 11127187 94 18260829298079614823 11137873 295 18412548682581689659 11543360 7 17023478524510881742 11806522 49 18343021086648650688 12032990 46 18412830200323392066 12251169 10 11527940175421425489 12932764 1 17530963562055223369 13296908 3 18412542128255952137 13581323 91 14476963401997342029 13675066 3 10231753384058125190 13705890 14 18410292519239565164 14123260 362 14056724530148741919 15239191 94 17632579365726439879 18186145 218 18113899355403621529 19422 9 17847068791248399480 19433438 38 17967812721636312374 200 152 18202561774128482059 20112054 13 8574712399000772078 20201158 50 18408321081679136899 20279233 1 18261106404589197976 20281475 54 18201159957222714763 20361792 2 17346590894111077281 20645476 183 15719393962215137403 20645477 70 18343860030567543054 20671657 53 18341615897502719296 20871999 31 17603581924772632127 21650355 55 13758063126435110655 21713013 43 18261388975093994047 221490 88 18336835315487209898 22485316 2 17989484156065208081 22646028 28 17917711288183477270 23402539 116 18200879461846837078 23402655 69 18335417933018588220 23403322 49 18412263900200911118 23557571 272 17531809198466871281 23559900 14 18260821592908175480 27216 239 9439392532693103159 2838139 119 15792315798795291406 2871803 45 18260543467837546851 4028521 119 16878214295296977919 465052 167 17702664514079005079 4921388 177 16732996331397322907 57812782 119 18334010609790537384 581208 293 18270395113444255504 8809292 202 18261119611603538610 90316 7 14979970163590143259 93112 12 18113053830982921781 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.13 8.12 1.53 1.03 2.19 0.11 -0.08 -2.74 -2.44 0.51 0.12 -0.62 0.01 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 587.841 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.81 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 2 0.27 23 0.15 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 4 0.41 5 0.41 6 -0.28 7 -0.29 8 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 cation 6 1 2 3 4 6 7 rings 6 8 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 1