20969756 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 62 63 64 65 66 16 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 32 33 33 33 3 4 7 17 15 9 22 27 32 13 14 15 16 43 21 11 12 15 34 13 35 36 14 37 38 39 40 41 42 18 19 20 21 22 44 45 46 47 48 49 50 51 52 23 24 53 54 55 25 56 26 57 27 28 29 30 58 31 59 31 60 61 33 62 63 64 65 66 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 24 22 56 25 57 26 2 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 62 63 64 65 66 3.281 -3.119 3.7566 3.75 3.9931 -1.0668 1.567 -3.397 5.1391 -1.2599 -0.5443 -0.5501 0.9354 0.9291 -2.6795 -4.7951 3.8346 -5.6057 -4.9779 -5.2664 5.0221 3.2243 6.0832 1.9901 1.1567 -0.1449 -1.2015 -0.3104 -2.4237 -1.5325 -2.589 -1.9451 -1.2533 -1.2684 -1.0104 -0.6328 -0.6581 -0.9994 1.4178 1.0629 1.0436 1.4023 -2.9486 -6.6808 -5.4137 -5.3853 -6.0149 -4.7449 -4.336 -4.6894 -5.1391 -6.3246 5.7565 6.995 6.3509 1.6943 1.4319 0.4949 -3.2541 -1.6604 -3.5399 -2.2172 -2.8565 -0.9655 -0.3329 -1.905 -1.8728 -1.9756 -2.7799 -1.9257 1.8648 3.2188 -1.8821 -1.8281 1.2808 -2.4418 -2.7263 -1.3262 -3.0205 -1.6441 -2.0533 -1.4627 -0.3145 -2.5692 -0.1426 -1.2926 -0.021 0.9048 -0.9507 1.2081 2.195 2.5095 3.0068 2.3025 3.2969 2.5927 3.0899 2.497 2.2619 -3.3573 -3.5772 -1.8629 -0.3798 -1.1686 -3.1521 -3.9446 -2.5379 -0.81 -1.9944 -2.3698 -3.5434 -2.667 0.2061 -0.2237 0.6428 -0.5148 -2.2209 -1.0125 -1.5413 -0.4169 -1.636 0.5741 2.8065 1.9344 3.6925 2.4357 3.3179 1.5289 3.0845 3.2132 1.6861 1.7187 0.4448 1.4979 -0.5762 1.8116 -0.5552 -1.2547 0.4437 -0.8086 -1.0812 0.0773 1.3987 -0.6909 1.1737 -0.8844 0.3537 -0.8163 -0.1115 -0.1336 -0.0585 -2.2651 -0.8039 0.0196 -1.2266 0.6393 0.2314 0.8485 0.0857 2.218 0.6925 2.8247 2.062 -2.1151 -3.4409 -0.5291 1.9105 2.0724 -0.1474 -1.6777 2.1477 0.5982 -1.5095 -1.4082 -1.7046 -0.2162 -0.5986 0.9336 -0.1298 1.0074 -0.4742 -2.7792 -2.8341 -2.3116 -2.0884 -1.5158 -0.416 1.4703 -0.6254 2.8481 0.114 3.8917 2.5347 -1.6765 -2.2698 -3.9004 -3.2971 -4.1309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013FF91C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18263663886754492244 10670039 82 18411990135397384918 1100329 8 17977952285293414906 11479125 193 15362803795996077580 11513181 2 17987249849427064551 12156800 1 17695116271658400077 12166972 35 18191873538160609319 12788726 201 18413107260227112978 13583140 156 16953107401074323328 13947920 24 18041272283410473644 14117953 113 16681749962626732445 14681490 219 18343020038349732223 14931854 50 18410008857897778007 150020 26 17615696567073014219 15210252 30 17898005974256540404 17138139 8 17985799598270025949 19311894 1 17982462490627764494 20764821 26 18191574260301720513 21641784 216 18261972802988930180 244849 19 16629952210988336058 24893992 56 18334855078873635491 3027735 51 18413113839858326523 463206 1 17981310210283385592 469060 322 17894922793043428221 50150288 127 17702675328468948769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.68 10.75 5.12 2.37 3.73 1.84 -0.65 -6.5 -4.47 -3.28 1.39 -1.66 1.84 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1322.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 144 165 149 159 22 59 126 97 153 170 20 106 7 154 49 124 160 76 121 123 164 138 117 88 17 61 136 163 52 81 145 172 118 82 25 131 56 157 86 162 125 122 46 119 83 146 102 179 19 70 171 51 37 128 79 69 18 87 36 180 152 8 66 21 167 141 62 98 28 75 132 2 155 111 12 175 64 90 108 92 3 16 168 5 150 115 68 169 11 113 112 134 137 40 148 23 95 173 63 129 116 158 93 44 71 9 58 133 177 147 91 161 120 96 35 166 84 48 65 104 156 41 103 151 53 140 6 14 80 45 72 74 135 24 4 30 32 107 109 105 50 178 143 33 54 60 31 176 55 114 78 13 29 85 89 34 101 73 139 38 94 27 10 42 43 142 39 100 47 99 15 110 174 130 26 67 57 77 127 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.5 10 0.06 13 0.36 14 0.36 15 0.57 16 0.3 17 -0.06 2 -0.57 21 0.11 22 0.09 23 0.18 24 -0.11 25 -0.18 26 0.03 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 4 -0.65 43 0.37 5 -0.02 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.85 8 -0.73 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 4 16 18 19 20 hydrophobe 5 5 9 17 21 22 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings 33 0 0 0 1 1 0 0 1 2