24981810 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 17 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 25 22 18 19 17 9 10 11 12 17 39 7 8 26 27 9 28 29 10 30 31 32 33 34 35 12 13 14 15 36 16 37 16 38 40 18 41 42 20 22 21 43 23 25 24 24 44 45 46 47 48 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -3.9799 -2.4815 -0.3416 3.3968 1.0898 3.3115 3.4888 2.5173 4.1342 3.1689 3.4878 2.352 4.737 2.4653 4.8502 3.7145 -0.1378 -1.2829 -3.6414 -4.025 -5.1973 -4.4301 -5.986 -5.6025 -5.6079 4.2929 2.7919 2.508 4.1008 2.4327 1.498 4.14 5.1772 4.1248 2.5135 5.6323 1.6395 5.8225 1.0749 3.8042 -1.3208 -1.0982 -3.4164 -6.9006 -6.2276 -5.1403 -5.3133 -6.6951 -2.6083 -0.9444 -2.4194 1.0166 -0.5765 3.889 3.2221 2.9813 1.8432 1.6061 -0.3784 -1.1607 -0.9843 -2.549 -2.3727 -3.155 -1.2144 -0.2297 -0.3862 0.8712 1.4621 -1.0527 0.7955 -0.4618 2.8063 4.105 4.8461 3.1196 3.8572 3.4447 2.866 1.366 1.9482 1.6887 0.9653 -0.3915 -3.2271 -2.8447 0.4394 -4.236 0.3451 0.446 1.3906 1.2461 -0.9683 3.5901 2.9448 2.9317 1.2033 -0.8104 -0.6067 0.1438 -0.2821 0.4104 -0.948 1.342 -0.8188 1.4709 0.0648 -0.1436 0.1994 -0.2174 0.1258 -0.0826 -0.4946 -0.591 -0.3285 -0.7949 -0.3234 0.6092 0.6143 1.0806 -0.8222 0.8495 0.2907 -1.4294 -1.5983 2.3311 0.9519 -1.8065 -0.4954 2.0028 2.0736 0.3687 -0.3753 0.2323 -0.2205 -0.1392 0.3432 -1.4332 -1.5311 0.9907 1.8117 -0.218 -1.868 -0.7768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D313200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18340201878188662853 11045977 3 18334577906567665695 11370993 144 18334857182642355879 11405975 8 18335699429718301971 11595378 159 16298375851789504309 12616971 3 18060134332481049647 12925494 130 18338514132884827081 13583140 156 18411138022175327255 13785724 45 18054235319560235350 13878862 14 18266156410251761501 13965767 371 18046039796331286664 14251764 38 18412270506282761697 14251764 75 18124038098400931256 14341114 176 18336551516722214927 14674994 50 13749989266492562628 14790565 3 17832431173806605196 14848178 96 18341607169955321361 151778 21 18340485672595360804 15348495 7 18261398845145150523 17844677 252 18409455765147358687 17868525 174 18338228259364810848 18785283 64 18335698399368853134 21065198 57 18408604751605902583 21133410 127 18042397104965008437 21315763 129 18339640045322260375 21315764 268 18408322181770714511 21792934 111 18113629976542549937 22122407 14 18059304175817455817 23559900 14 18409727318370054467 24771293 8 18129641111931444922 350125 39 18410292476284851604 4015057 19 18340754993289435877 4073 2 17967823746712360330 4144715 1 18261967275360569531 5104073 3 18334012826099482611 57724786 102 18343026566921549041 58902169 19 17772729621232724821 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.66 15.08 4.46 1.11 16.36 2.21 -0.25 3.25 -1.34 -5.09 -0.23 0.25 0.41 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.489 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 57 121 21 114 18 47 112 43 90 41 115 5 52 104 60 12 16 24 110 69 106 93 20 49 15 88 76 30 117 79 59 71 32 113 118 9 102 11 46 19 54 55 42 78 65 105 51 100 10 108 61 75 81 40 68 13 53 101 72 39 84 66 91 97 44 36 38 99 62 33 14 95 50 22 109 98 25 34 23 119 107 116 48 67 45 87 28 89 83 82 80 73 17 103 35 64 3 74 111 31 63 4 94 70 120 96 6 2 92 56 77 26 7 58 37 85 8 27 86 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.37 11 0.1 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 0.34 19 0.08 2 -0.36 20 -0.15 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 0.14 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.84 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 19 20 21 22 23 24 rings 6 4 6 7 8 9 10 rings 25 0 0 0 0 0 0 0 1 2