59026350 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 8 8 8 8 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 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 22 22 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 34 34 34 18 24 19 25 23 30 27 34 6 9 10 17 8 13 21 12 14 11 21 13 15 16 17 22 20 35 19 36 18 37 38 20 23 39 40 23 41 26 42 43 27 44 45 28 29 46 47 31 48 32 49 50 51 52 33 53 33 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 4.801 -4.3419 -6.2932 -6.5532 -0.3999 -0.5995 -3.4079 -2.2169 0.8634 -1.4372 -2.6498 1.539 -3.6331 1.4581 -2.8977 2.8826 0.5822 3.4979 -4.1176 2.796 -1.264 -4.8453 -5.0926 5.4642 -4.275 6.8866 -5.229 7.2186 7.8768 -6.3941 8.541 9.1991 9.5311 -7.4899 0.9202 -2.1454 3.3687 0.6985 3.2917 -0.3559 -5.6189 4.9771 5.4726 -3.2497 -4.5601 -5.1712 -4.9654 6.4559 7.6308 -6.218 -5.6819 -7.4065 8.7995 9.9701 10.5607 -8.4861 -7.4881 -7.2641 0.1815 -1.8525 -0.0453 -3.2733 1.0275 0.1806 3.5828 4.069 0.9851 1.841 1.3414 0.0277 2.2596 1.6918 -0.0398 -0.2556 -0.426 0.442 -0.5113 1.3988 3.207 1.7655 0.393 -0.8056 -2.5836 -0.9264 -3.7602 -1.834 -0.1308 -0.2732 -1.9462 -0.2428 -1.1505 -4.337 2.4306 -0.7746 -1.0095 -1.1744 1.9281 3.6727 2.4624 -1.7837 -0.5218 -2.9386 -1.9407 -4.3479 -4.3964 -2.4579 0.582 0.655 -1.0412 -0.6238 -2.6525 0.3772 -1.2374 -3.9069 -4.9362 -4.9685 -0.4084 -0.5065 -1.3135 0.4616 1.0169 2.0404 -0.2237 0.243 0.4916 0.5901 0.115 1.24 -0.2917 -0.556 0.0389 0.9432 2.1731 -0.1038 -0.4391 -0.8394 0.6367 -0.7664 -0.8424 0.3783 0.7169 -0.0841 0.6429 -1.0899 0.4919 -2.7179 -1.5196 0.0623 -0.9434 0.3631 -1.1392 0.3093 1.5491 2.9443 -1.65 1.0042 -1.0851 0.2689 1.4391 0.8661 1.5597 1.5656 -0.21 -1.5483 1.2746 -3.2707 -3.0357 -2.9361 -2.3031 0.5103 -1.2781 0.2296 1.2788 -0.5016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0384ABAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.4137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.881 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10375874082207847949 10369192 42 12901546806792417913 10391435 84 18340195367561599882 10411042 1 18266179607860269337 10554248 39 16371012854886978426 10674148 151 18202000993930507513 11200772 48 18040438793593924786 117089 54 18337114587410234371 11763389 116 17917714582793672718 12082328 90 18270961246501193284 12741549 16 16630802201879813561 13690498 29 18114455765055813375 13782708 43 18060699468989367482 14856354 85 18411136913761937797 15064986 266 18342458140980082457 15183329 4 17240487975471504348 15392192 29 18413109451419913293 15461852 350 18409456873960902366 15510800 12 18202008732691597711 1577012 14 17969501503273238456 16067689 302 18269838782600251504 17686467 74 18341607149361680736 18681886 176 18411972551701198064 2026 5 17846496981310892518 20505436 4 17679305170139860985 20982279 24 16844468055123256958 21133410 32 15792590697881373987 21307412 95 18340473557268150831 23559900 14 18341038687994826648 23569943 247 17905049154488670546 23576562 1 17894633690294659436 354706 132 16732977640153863547 395649 100 18408322172938368606 4330586 98 18340766048297697412 437795 150 18187365471730970579 44880168 125 17916301813573509215 44880568 143 18339366263165642716 49967989 163 18334300872613844426 54039377 194 18337396032021077731 54728670 133 15769231440321526403 563151 97 17677893414299741120 57527293 21 17344908748831782925 58083652 198 14620215443644361306 6086070 43 14996569546706732336 636775 8 18412833490864940230 6376802 90 17983587299317969740 999808 66 17917713500308159334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 26.19 4.15 1.53 51.12 1.33 0.23 24.45 10.85 -11.21 -0.54 -0.83 0.28 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1447.795 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.2 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 41 54 88 100 83 103 49 62 75 57 22 30 76 97 8 34 16 12 87 50 26 7 14 28 77 40 94 46 84 82 61 58 93 15 89 92 23 101 63 69 5 21 51 78 19 44 25 73 80 71 81 29 31 105 48 27 74 85 91 37 42 20 9 95 13 39 33 53 72 10 99 65 35 3 104 64 90 67 24 60 43 6 96 38 66 32 2 79 52 11 68 70 17 98 45 55 86 36 18 4 56 102 59 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 -0.02 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.16 22 -0.15 23 0.08 24 0.42 25 0.28 26 -0.14 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 48 0.15 49 0.15 5 0.59 53 0.15 54 0.15 55 0.15 6 -0.71 7 -0.31 8 -0.31 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 5 6 9 12 17 rings 6 11 13 15 19 22 23 rings 6 26 28 29 31 32 33 rings 6 7 8 10 11 13 21 rings 6 9 12 14 16 18 20 rings 34 0 0 0 0 0 0 0 1 1