49795380 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 54 55 56 57 58 59 60 61 8 8 8 7 7 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 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 26 26 27 27 28 28 29 29 31 31 31 32 32 32 33 34 34 34 25 30 34 33 9 10 12 10 16 14 33 44 21 25 49 22 31 32 13 16 14 12 15 17 35 18 20 15 36 37 26 27 19 38 23 25 24 39 22 40 41 42 43 24 45 46 28 47 29 48 30 50 30 51 53 54 55 52 56 57 58 59 60 61 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 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 51 52 53 54 55 56 57 58 59 60 61 4.6145 -0.215 -6.0241 -1.975 -3.4506 -5.3076 3.2617 5.9746 -1.3737 -3.2416 -2.2432 -1.4781 -0.0426 -4.0592 -3.5865 -2.2989 -1.7114 1.0562 2.3419 0.1442 4.3013 4.9501 2.5287 1.4298 3.4882 -2.5791 -0.3407 -2.0763 0.1622 -0.7056 6.2399 7.2078 -6.1882 1.1963 -0.49 -4.1095 -2.1989 0.8919 -0.7006 3.8303 5.0266 5.3472 4.1545 -5.6013 3.5216 1.5751 -3.6491 0.3677 2.3436 -2.7561 1.2359 7.6154 6.9928 6.5948 5.3353 7.9733 7.0581 -7.1302 1.542 1.7387 1.4109 -2.6227 5.8539 1.3046 -1.6189 -3.1519 -0.9209 -0.9445 1.5405 -2.8402 -1.86 0.7374 -0.3479 -3.0442 -0.7201 0.5147 -3.7625 2.0795 -2.4882 -2.6869 -3.799 -0.2377 0.8213 -3.4415 -3.9977 -2.1062 3.1045 2.3232 4.3729 3.5916 4.6163 2.844 0.7546 0.0987 6.0334 -0.2982 1.434 -4.8384 -1.9403 -4.238 0.2217 -0.9759 0.3829 1.5122 -1.8784 -3.604 -4.5839 2.9478 1.5629 -0.513 5.1661 3.7137 0.5286 3.394 2.75 3.4625 1.3014 -0.1878 -0.3101 5.8849 5.4055 7.0747 0.0173 -1.221 1.4233 -0.019 0.665 1.2724 0.8718 1.452 -0.1871 0.5028 -0.0537 -0.2958 -0.7083 0.7604 0.4962 0.2402 -0.3583 -0.0533 -0.5565 -1.8665 1.585 0.7059 -1.7146 -2.3695 0.1245 -0.7355 -0.2706 -1.0251 -0.5602 -0.9376 0.8397 1.525 1.5626 -1.1114 -0.735 0.691 0.2663 0.8713 -2.3921 2.4613 1.9403 -0.2194 0.3937 1.4484 -2.126 -3.2722 -0.8398 0.0476 0.8762 -1.324 -0.4661 0.5327 1.4153 -0.1931 0.8404 2.088 2.0604 1.9647 -0.0828 -1.8264 -1.3735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D13400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.7159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10256941 240 17483975035226231692 12107183 9 18268139856567694665 12788726 201 17841399778432236439 14394314 77 18125720089430636004 14725015 67 18124873718642552659 14747282 140 17977680714195096636 15160629 57 17915452801238231077 15351339 4 15529132954279824128 15840311 113 17534602001747246241 15961568 22 18411140191117805526 16067690 210 18202013126785760370 16110190 28 18339362938053256280 17627616 140 16899064059421933230 19611394 137 17770495331589969714 21033648 144 18334301984752028110 21049683 118 16765910448546450849 21796203 349 17840559549722089544 24771293 8 18334292072694801259 25019877 29 16952526871794146502 474144 1 17773304644181076292 50080093 196 17261055229385393280 5047190 48 18409166606321402012 50677037 204 17615147498892061560 508706 21 17834955652055118391 5252454 2 17895208670783993674 6608658 132 18119828915040226550 9982175 69 17694809680103755404 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 657.19 12.47 8.68 1.63 11.87 9.77 -0.27 2.68 10.62 1.03 -6.09 0.57 -0.49 2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1428.839 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.9 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 8 11 53 52 19 51 44 40 57 43 39 20 56 47 42 10 46 26 4 17 41 9 45 54 35 31 21 38 37 6 27 32 25 12 28 36 33 2 14 13 16 23 48 34 49 50 29 24 22 55 5 30 3 18 15 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.57 10 0.14 11 -0.03 12 -0.18 13 0.05 14 0.15 15 -0.15 16 0.08 17 0.03 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 0.3 22 0.27 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.27 32 0.27 33 0.57 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.15 51 0.15 58 0.06 6 -0.54 7 -0.73 8 -0.81 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 cation 3 4 5 10 cation 5 4 5 9 10 16 rings 6 13 18 19 20 23 24 rings 6 17 26 27 28 29 30 rings 6 4 10 11 12 14 15 rings 34 0 0 0 0 0 0 0 1 4