31899713 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 47 48 49 50 51 52 53 16 8 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 17 20 15 40 16 21 24 23 25 21 23 12 14 16 16 17 39 11 12 15 28 13 29 30 31 32 14 33 34 35 36 37 38 18 19 21 20 22 23 41 42 43 26 44 45 27 46 47 48 49 50 51 52 53 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 10 11 15 12 28 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 43 44 45 46 47 48 49 50 51 52 53 1.4084 -7.331 -1.3054 0.0666 5.2414 2.0228 4.0745 -2.8633 -0.7099 -5.1389 -5.648 -3.8785 -4.5352 -3.312 -6.2291 -1.5885 0.7027 1.6496 2.9719 2.9853 1.3023 4.192 4.0969 -0.3917 6.4269 -1.7629 7.5531 -4.8802 -6.4784 -6.0342 -3.4913 -4.1047 -4.9009 -4.2561 -3.5674 -2.5284 -5.869 -6.5641 -1.0903 -8.011 4.6257 4.9497 3.9863 -0.443 0.3096 6.2427 6.6904 -1.7454 -2.4849 -2.1149 7.7326 7.2935 8.4771 -1.4429 -1.9567 -2.0695 2.7829 -1.2048 3.3012 -2.7073 -0.6613 0.1324 -1.292 0.0707 -1.7173 1.1217 0.6283 -2.3538 -0.9502 0.0931 1.0907 0.5874 -0.7756 2.472 1.433 -1.6482 4.1295 -1.9962 4.2624 -1.3295 -1.1718 0.424 -0.0274 -2.6562 -1.8921 2.055 1.3388 0.4617 1.3835 -3.3213 -2.471 1.0663 -2.6463 1.4402 1.082 2.4671 4.3731 4.8099 -2.9963 -2.0778 3.9414 3.6261 5.2966 -0.32 -1.2244 -1.9085 -0.2203 0.9974 0.5799 -0.1547 0.1835 0.9424 -1.1125 -0.3861 0.1595 0.3192 -0.18 -0.4493 -0.1641 -0.9296 0.2023 0.1451 0.0532 0.1304 -0.0376 -0.2366 0.3562 -0.0023 -0.443 0.0069 0.05 -0.6206 0.8108 1.3807 0.4421 -1.2027 -0.0409 -1.5084 -0.6061 0.8743 -1.9835 -0.9204 0.5672 -0.8338 0.2658 0.9102 1.0029 -0.7106 -0.2936 1.0737 -0.4883 0.4571 -1.01 -1.6671 -0.0996 -0.5716 0.4263 1.8694 0.729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E6C04100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.5378 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410293613986623304 10688039 33 18334013895293293749 11578080 2 13913765002615374668 11646440 116 18413673504473288810 12107183 9 18271538498848723809 12166972 35 17894916243102036484 12516196 113 18413388726898848506 12645989 146 18339642351804672711 12788726 201 18263921034603687754 13673619 4 18186805790162551263 13685833 64 18410013238875566034 138480 1 14952090521597320101 14341114 176 18339929307254072015 14790565 3 16901026687815598744 14866123 147 18052823542382208537 15081414 286 18338514252320803221 15196674 1 18410573994079073917 15927050 60 17695623340620319604 16087824 20 18122624956099265413 17844677 252 18341620334636439827 21049683 271 18337399347936180164 21236236 1 18197212551734416684 21267235 1 18411705374512275494 21478907 32 18339361859900342016 221357 26 18408602587105571575 23559900 14 18340480192000677001 3004659 81 18186801375110308998 335352 9 18411133598627693781 3421961 26 18341893042957333760 350125 39 18341047437776391088 5104073 3 18342174466615632865 8863177 126 18116160037706197067 9709674 26 18192712469701209339 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.32 16.11 4.39 0.81 0.01 5.54 0.02 -16 -2.4 0.76 0.04 0.01 -0.08 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1043.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 25 23 11 19 16 20 26 6 30 9 28 21 7 17 29 22 12 5 8 4 14 13 10 3 18 2 24 15 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 12 0.3 14 0.3 15 0.28 16 0.69 17 0.1 18 -0.09 19 -0.18 2 -0.68 20 -0.05 21 0.81 22 0.18 23 0.81 24 0.28 25 0.28 3 -0.57 39 0.37 4 -0.43 40 0.4 5 -0.43 6 -0.57 7 -0.57 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 17 18 19 20 rings 6 8 10 11 12 13 14 rings 27 1 1 0 0 0 0 0 1 14