11574585 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 9 8 8 7 7 7 6 6 6 6 6 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 29 21 20 27 20 8 9 14 7 11 12 14 8 13 30 12 10 15 11 16 17 20 31 32 33 34 19 35 18 36 21 22 19 26 37 23 24 38 25 39 25 40 41 29 28 42 43 44 45 46 47 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 3 1 1 1 1 1 1 1 7 5 8 13 30 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 40 41 42 43 44 45 46 47 -1.4814 5.2958 4.0979 1.0339 -0.002 3.1722 1.1309 1.7203 -0.3385 -1.301 -1.042 3.0225 0.8049 1.9746 -0.7344 -2.6232 -2.0679 -2.9966 -2.0561 4.1381 -2.2313 -2.8458 -3.19 -3.8046 -3.9766 -4.3395 6.4822 7.6278 -5.4701 1.8633 0.3979 1.707 0.0704 1.7343 -0.0254 -3.3748 -2.3276 -2.7109 -3.3235 -4.4099 -4.7213 6.7114 6.319 8.5525 7.4021 7.7883 -6.4713 3.3247 0.0142 1.3745 -1.3285 1.3074 -1.4556 0.5676 -0.3369 -1.6542 -0.7122 0.7567 -0.4334 -0.115 -1.9844 -2.9799 -1.1418 1.6979 -2.4654 -3.3798 0.3997 2.9472 1.309 3.8237 2.1855 3.4428 -2.8833 0.7725 0.1829 -3.2356 1.3389 0.6083 -0.5548 -0.919 -2.8226 -3.7429 -0.4453 -4.4168 0.3595 4.8027 1.8938 4.1263 0.7323 1.8139 0.7397 0.1993 -0.8649 -3.5474 -1.3786 0.4293 -0.9895 0.3594 -0.8074 1.0237 -1.3356 -0.3135 0.2341 -0.1696 -0.2909 0.1335 -2.6593 1.1261 0.4888 -0.3921 0.2506 -0.165 0.2898 -0.2074 -0.3332 1.3331 0.1749 1.8411 1.2622 -0.4146 0.1701 0.9647 -0.6246 -1.5866 -3.3746 -3.0994 -2.5584 1.7664 0.7985 -0.7615 0.4729 1.8422 -0.2756 2.6945 1.6595 -0.9003 0.468 0.7898 2.0361 0.6898 -0.8105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B09D3900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.647 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17983576595842730077 10050765 1 18340204086377456906 10411042 1 18123468551657207731 10493431 412 18338240345039213696 1100329 8 18339370781380846305 11101153 10 18194965369116394440 11115154 58 18125985291398488839 11578080 2 16772419277835229735 11646440 116 18192153917720667379 12107183 9 18047743807578931210 12166972 35 17678453297509395743 12390115 104 18341902844441806096 12788726 201 18267878335776315255 13004483 165 18196084667088329935 13140716 1 17975143341673466979 13540713 5 18260541178846922554 13631057 29 18340198686859202099 13965767 371 17898578574626643348 140371 6 18263370354850097910 14068700 675 18265044923991159895 14400156 260 18050320165370571001 15131766 46 15433174661333554756 15420108 30 18190738626800430296 16087824 20 18410853258197211959 1979834 28 17688060534430461785 20600515 1 17913510196383778951 20642791 13 18412266146537482863 21033648 29 18122339082548289112 21236236 1 18412261753160166930 21267235 1 18114742766996473170 21304303 172 18200595916870229347 21756936 100 18271516521258437464 23419403 2 17843096342422762577 23558518 356 18335144146123579635 23559900 14 17973998754875069934 23929065 36 18270947042295343736 249057 25 18113899407982361820 25147074 1 18114191881969566564 255183 313 18270138837462579737 283562 15 18410287030277220515 3380486 145 17458900427652071420 5104073 3 18340756062999979002 5969126 39 18129653222805530087 6677587 24 15873865223186236509 7471813 234 18055070132532283391 7808743 9 18340205194114607072 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.85 11.82 4.73 1.43 22.47 1.21 -0.46 0.57 3.21 -9.71 0.55 -0.02 0.51 -1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.031 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 4 19 18 14 9 13 6 12 17 11 5 10 16 3 15 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.09 11 0.28 12 0.14 14 0.04 15 -0.15 16 -0.15 17 0.09 18 0.07 19 -0.15 2 -0.43 20 0.81 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.07 27 0.28 29 -0.18 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 47 0.18 5 -0.7 6 -0.57 7 0.43 8 -0.33 9 -0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 29 hydrophobe 1 3 acceptor 1 5 acceptor 3 4 6 14 cation 5 4 6 8 12 14 rings 6 17 21 22 23 24 25 rings 6 9 10 15 16 18 19 rings 7 4 5 7 8 9 10 11 rings 29 1 1 0 0 0 0 0 1 1