136145 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 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 2 3 14 15 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 13 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 39 0.569 1.9646 -0.5696 2.3108 -1.9594 2.5573 -2.312 2.5767 -2.6637 1.2963 -2.5396 0.0114 -1.2418 0.5181 0.4297 2.7159 2.0437 -0.4288 -0.5283 3.2246 1.5255 -2.7162 -2.0187 1.816 3.5238 -1.5039 -3.1865 2.7733 3.4213 -2.0653 -3.7048 1.3499 1.2646 -3.3732 -2.6437 -0.0385 0.0382 -1.1683 -1.2996 2.3205 2.1512 2.211 0.7126 2.1568 -0.2085 0.7921 -1.7033 -0.2602 -2.266 -1.7066 -1.8029 -2.3966 3.3161 1.6062 2.504 2.8015 1.3456 3.0945 0.7338 0.3203 2.4161 2.9241 -0.041 0.0557 0.4513 0.9187 -2.2588 -1.9113 -0.132 -0.0858 -3.3615 -1.9744 -2.2834 -1.7562 -0.7173 -2.061 -2.3386 -3.4623 0.4364 -0.1852 -0.5873 -0.5981 0.0667 0.6034 0.6765 0.257 -0.3865 -0.3795 0.1183 0.31 -0.3316 0.8955 1.2516 0.5322 -1.065 -1.2395 -1.2368 -1.2052 -1.2488 -0.6839 0.848 1.3904 1.0515 1.3292 1.3275 1.1829 -0.411 -1.2943 -0.6883 -0.3652 -1.4364 -0.3022 1.2083 0.239 1.375 -1.4247 -0.0788 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000213D100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.3822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18050286173970735343 12382932 28 18268423534339557000 13618510 140 18265895954623015486 1420 336 18337955571479906498 14251705 54 18119532291196709443 14251711 518 17836643393977350046 14251717 144 18194677065125560245 14251745 187 17982174731771378632 15775835 57 18337684082312643441 19930374 2 17177690270271964360 21160774 45 17830733158464305100 21249577 28 18408326579516603678 2334 1 17834394905414358927 2748010 2 17834113048196101974 2897 32 17977385258782825365 44154327 71 18337403672809575589 66348 1 18194403526630831213 8199 65 17617376624718296469 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.53 4.38 3.75 0.8 0.09 0.23 -0.01 -0.53 -0.19 0.03 0.21 -0.04 0.07 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 492.877 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 9 10 5 4 3 2 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 13 0 0 0 0 0 0 0 1 1