22404535 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 8 8 8 8 8 8 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 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 19 19 19 7 8 10 13 9 14 13 20 38 20 9 21 22 10 23 24 25 26 27 28 12 13 15 16 20 19 29 30 17 31 18 32 18 33 34 35 36 37 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 2.1481 -0.5981 4.3752 -1.9803 -0.0501 -0.3027 3.2604 1.5013 3.9208 0.3269 -2.5801 -2.1235 -1.7236 4.9852 -3.8796 -2.9664 -4.7225 -4.266 5.4463 -0.7714 2.9268 3.9751 2.2062 1.1437 4.7666 3.1933 0.6755 -0.1726 4.2638 5.8441 -4.2477 -2.6267 -5.7343 -4.9227 6.1596 4.6005 5.9218 0.8596 -1.2903 -1.5127 0.3269 -1.9854 1.8826 1.2939 -1.2743 -2.5572 0.0896 -2.5125 -0.2963 1.0136 -1.3391 1.6043 -0.629 1.9904 0.348 1.6576 1.7975 1.3923 -1.4821 -2.0444 -3.3359 -2.7731 0.1266 0.864 -2.2445 -3.4869 2.3862 1.6706 -1.6461 3.0163 0.0889 2.4184 1.0167 1.7224 2.7738 2.132 0.5346 0.0161 0.0313 -1.763 0.6112 -1.5697 1.4185 0.5338 1.3581 -0.4247 -0.1908 -0.0433 -0.7405 -0.0895 0.1918 0.4866 0.7215 0.8689 -1.5184 -0.4326 2.4411 1.1058 0.2228 1.5473 2.0534 1.6284 -1.4287 -0.4528 0.1733 0.5876 0.0838 0.6045 1.0194 1.2807 -1.8024 -2.2099 -1.6473 0.3414 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0155DDB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.9257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.585 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18411139147783325892 10681291 71 18410580595617809746 10906281 52 18200318694137923689 12403814 3 18114453470968017453 13583140 156 17098319909980890522 14341114 328 18040433295782019602 14787075 74 18334293184558723939 14790565 3 18410862078921250056 14840074 17 17458915945759236972 15163728 17 16916238637338139009 15342168 16 18410854326304495807 15475509 84 12865266874293495849 15575132 122 18040156214768148396 23559900 14 17770510737257000958 3729539 64 15912227325365003676 38570 142 17895209830967826222 4409770 3 15883199909297197234 44154327 71 18410572851754832352 7064713 232 18340477903147403976 7808743 9 18340205301725867146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.37 10.54 2.87 1.32 9.42 0.87 0.23 -6.14 -1.1 0.87 0.34 0.76 0.04 -2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 762.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 40 6 18 54 11 39 24 64 59 61 44 56 29 51 46 65 47 31 33 34 67 5 48 41 45 43 27 2 36 22 52 66 10 55 4 60 21 19 17 8 57 38 9 20 14 26 50 7 28 62 63 32 30 25 58 12 53 49 16 35 23 37 3 15 13 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 10 0.28 11 0.09 12 0.09 13 0.63 14 0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.43 20 0.63 3 -0.56 31 0.15 32 0.15 33 0.15 34 0.15 38 0.5 4 -0.57 5 -0.65 6 -0.57 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 20 anion 6 11 12 15 16 17 18 rings 20 0 0 0 0 0 0 0 1 1