54067947 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 8 8 8 8 7 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 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 20 20 22 22 23 23 24 25 25 25 26 26 26 27 27 27 16 25 15 21 26 21 8 9 13 7 8 10 9 11 12 15 14 28 29 17 30 31 18 32 16 33 19 20 21 18 34 35 36 37 22 38 23 39 24 40 24 41 42 43 44 45 27 46 47 48 49 50 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 40 41 42 43 44 45 46 47 48 49 50 -1.9258 -3.5419 -2.4778 -3.2606 -0.8928 0.9885 -0.0703 0.465 -1.2129 2.3951 0.0344 1.0066 -1.7306 3.3486 -2.5253 -1.2104 -0.5156 0.2039 4.1534 3.4183 -2.8079 5.028 4.2929 5.0977 -3.2871 -2.6935 -2.28 2.4961 2.7414 -0.5015 1.0705 2.0535 -2.7632 0.0239 -0.4057 -1.5777 0.6024 4.1244 2.7995 5.6574 4.3476 5.7794 -3.7913 -3.7889 -3.4167 -2.0952 -3.7545 -2.4316 -1.2252 -2.8576 4.3192 -0.3912 -1.6989 -3.0572 1.0431 0.0554 -0.883 1.2365 -0.2536 -0.188 -2.2848 2.5244 2.044 -0.3426 -0.8211 3.2556 -2.4882 3.4958 0.7277 -1.5544 -2.025 0.5863 -1.696 -0.6257 3.974 -2.7306 -2.2218 -1.0677 0.6421 -2.9481 -2.636 2.7306 1.7573 -1.8668 -3.5351 -2.2288 4.4827 1.6733 -2.3975 1.4184 -2.6397 -0.7361 4.8663 3.7263 3.1962 -3.6098 -3.0042 -2.9878 -1.9275 -1.3318 -0.7544 1.2959 -1.4332 0.2843 0.4915 1.2088 1.2693 0.7277 0.8244 1.5922 1.7287 0.4455 -0.0025 0.4172 0.7139 -0.2655 3.1433 -0.0315 0.0271 -0.2699 -0.1692 -1.0502 -1.3474 -1.7375 -0.944 -2.3999 -3.7645 2.2389 2.2239 1.0406 1.7078 0.6299 -0.1436 3.8661 3.4432 3.201 -0.2427 0.5602 0.0229 -1.3519 -1.8822 -2.5757 -1.3316 -0.0011 -1.706 -2.1355 -2.4123 -4.5301 -3.7623 -4.0351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033902EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.4617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18114195098346436184 11477941 20 18267605623097703636 11578080 2 17202178880718808073 11621639 254 18052272971115872836 12160290 23 18197763436860745729 12173636 292 17895772702931425674 12553582 1 18335700597827827754 12788726 201 18259991457044243280 13149001 5 17681266986176954442 14114206 34 18187915205557514207 14790565 3 18048325448428898521 15484559 13 17541364748939361421 17357779 13 18338802346258231426 1813 80 18270396238462072647 18603816 31 16056034611377551662 20602899 9 17629192711094318193 20775530 9 16914800703335799894 21344244 181 17700685173699422973 21421566 26 18273216400019510084 22620623 9 18272080578632939276 238 59 17041457987429356487 26353 1 18196355121105073924 2748010 2 17468481864118475576 394222 165 17247240998910001216 437795 70 17985517105839150061 46194498 28 17546131544394473495 484985 159 16986618380990721622 59025328 239 17555423461093650765 6913067 236 17985812947534101994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 527.19 7.84 4.89 2.58 9.73 4.39 -1.17 -1.92 -4.71 -6.09 -1.55 -1.28 -3.21 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 30 12 33 10 46 21 35 40 28 48 31 47 27 20 36 19 49 34 32 38 43 18 5 8 26 44 22 23 17 45 13 37 14 6 9 16 24 15 25 7 39 50 11 29 3 4 2 41 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.32 11 0.18 12 -0.11 13 -0.18 14 -0.14 15 0.65 16 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.72 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.43 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.33 6 -0.18 7 -0.18 8 -0.2 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 14 19 20 22 23 24 rings 6 5 8 12 13 16 18 rings 27 0 0 0 0 0 0 0 1 1