2230620 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 16 16 8 8 8 8 7 7 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 5 -1 7 1 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 23 23 23 24 24 24 21 22 22 23 10 11 21 7 7 12 18 22 10 12 15 13 14 16 17 14 25 26 19 27 18 28 20 29 21 20 30 31 24 32 33 34 35 36 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 16 11 28 18 8 21 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 -4.939 -2.9955 0.0711 -5.0522 3.2901 1.7874 2.6784 -2.347 2.3627 1.3288 -0.7453 3.0075 1.3374 -0.0147 2.7108 -2.1461 4.0003 -2.8812 3.7036 4.3483 -4.3538 -3.2927 -1.1983 -0.6606 2.2016 -0.3986 2.2181 -2.695 4.5272 3.9745 5.1212 -0.7425 -0.9233 -1.0707 -0.8884 0.4287 0.8404 3.1152 -0.9104 -1.7979 0.0197 -1.3026 -0.4271 0.5379 -0.3791 -1.3888 -1.9959 0.0786 -2.7553 -3.1545 0.1379 -1.8781 1.0534 -0.7273 1.1126 1.5704 -0.8007 1.408 3.1128 4.5312 -3.3936 -4.1654 -0.2067 -2.819 1.4377 1.5155 2.3295 2.5534 2.6273 5.118 5.0474 4.5166 0.2358 0.1751 -0.4112 0.0839 2.8084 1.9068 1.8107 -0.0504 -0.6284 -0.5634 -0.3721 0.5206 -0.623 -0.4984 -1.8764 -0.2204 0.4218 -0.0735 -1.9752 -0.8262 0.0738 0.1006 -0.01 -0.009 -0.7407 -0.5013 -2.7826 -0.2202 1.2913 -2.9467 -0.9037 0.8138 -0.9523 -0.838 0.9299 -0.122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022095C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412269423803024125 10670039 82 18337685156439681044 10764073 3 17045108933597633818 1100329 8 18050856812358650527 11059048 146 17625841365362294745 11595378 159 18259979379527563137 12156800 1 12084304084389351009 12553582 1 18411422821683324917 12596602 18 17531247326201926027 13122387 1 18339646637691540381 13140716 1 17905617949311806131 13402501 40 18129943498028188504 13583140 156 16733547255516349959 13965767 371 17969503706296010444 14081887 123 18269832030479054385 14341114 328 17676770975809257387 14466204 15 17617094703076368243 14739800 52 18194106637818888280 151778 21 17333957260500194833 15297060 5 18200049364384701408 20715895 44 17608350360753264429 21033648 29 17632297916936531019 21857420 4 15474745121663795655 22149856 69 18198629823045806529 22749437 52 18121210979169788277 23536364 44 17341281193836505350 23559900 14 18123751950673473391 350125 39 18267311936827050862 3524813 1 17917987312825532089 3797600 57 17533523332546178530 469060 322 18340223967685410697 474 4 17168994546245531950 5252454 2 17913789235976766273 7097593 13 17464240648232930267 7808743 9 18269273641748694240 9981440 41 18334863826619542731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.17 9.26 4.2 1.52 4.03 3.01 -0.79 2.31 -0.12 2.45 0.49 -2.63 -0.01 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.516 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 23 26 32 10 5 18 2 30 31 6 8 28 9 3 13 29 17 25 22 20 4 11 15 19 24 14 16 34 7 12 33 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.28 10 0.09 11 0.09 12 0.13 13 -0.15 14 -0.15 15 -0.15 16 -0.11 17 -0.15 18 0.19 19 -0.15 2 -0.37 20 -0.15 21 0.7 22 0.73 23 0.23 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 4 -0.57 5 -0.52 6 -0.52 7 0.91 8 -0.62 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 24 hydrophobe 1 3 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 acceptor 5 1 8 18 21 22 rings 5 3 10 11 13 14 rings 6 9 12 15 17 19 20 rings 24 0 0 0 1 1 0 0 1 1