69689584 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 67 68 69 70 71 72 73 74 75 8 8 8 7 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 30 31 32 32 33 33 34 36 36 36 37 37 37 17 34 36 35 37 13 14 17 15 20 48 17 24 25 26 29 26 30 30 68 69 11 12 15 16 13 38 39 14 40 41 44 45 42 43 46 47 18 19 21 49 22 50 26 51 52 23 53 23 54 55 28 56 57 27 58 59 63 64 65 60 61 62 31 32 31 33 34 66 35 67 35 70 71 72 73 74 75 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 -5.703 6.0213 7.0512 -4.4807 -0.3273 -6.8375 2.6477 2.5303 4.0823 -1.7494 -2.206 -3.031 -3.3283 -4.1856 -0.7703 -0.9948 -5.6744 -1.0337 -0.2739 0.9141 -0.3514 0.4083 0.3695 -7.1956 -7.8991 2.1121 -7.7082 -8.0268 3.7181 3.6033 4.2488 4.3374 5.3684 5.451 5.9674 5.4301 7.5156 -2.5933 -1.3836 -2.848 -3.3876 -3.9371 -5.0531 -3.62 -3.0065 -1.2398 0.0737 -1.0496 -1.5724 -0.1868 0.8773 1.0416 -0.3786 0.9762 0.9033 -6.3018 -7.7295 -7.8994 -8.8761 -8.2529 -7.4882 -8.9767 -8.5093 -6.7511 -7.7174 3.8975 5.7513 4.4218 3.589 6.0098 5.5026 4.403 8.38 6.7654 7.8693 2.3778 2.8624 0.3515 0.4418 -0.4443 0.4944 0.8711 -1.5211 -2.926 0.1419 1.3544 -0.3749 0.9742 -0.7021 0.6502 -0.9235 1.1773 -2.2624 -0.5473 -0.1075 -3.2252 -1.5099 -2.8489 -0.8449 1.2282 -0.2653 1.2081 -0.7827 0.7375 -1.6189 -0.5253 1.8561 -0.6529 1.7375 0.4817 4.1102 -0.9732 2.136 1.835 -1.2449 0.412 -1.5553 -0.9648 1.85 0.2061 1.4265 1.1341 -0.6447 -2.6026 0.4799 0.8991 -0.7977 -4.2674 -1.2168 -3.5979 -1.4212 -1.3689 2.2692 0.8046 -1.7937 -0.2566 -0.2633 1.7662 1.66 0.1821 2.814 -1.645 -3.1336 -3.6754 4.8945 4.2988 4.1921 -0.8874 -1.5698 -1.4607 -0.9274 -1.0401 -1.6369 -0.6668 2.3697 -0.2403 1.6674 1.9323 0.8588 0.44 -0.4278 1.1627 -1.3924 0.2048 1.5229 -0.3829 -0.6272 0.0064 -1.5162 3.0559 -0.7376 -2.2601 -1.8708 -0.7032 0.4343 2.1575 1.9415 -1.9734 0.8648 1.1252 0.5549 0.3125 -0.2856 -0.524 -0.8236 -0.6831 -1.892 0.2426 -0.9653 1.8007 1.844 -0.4349 0.8156 -1.9815 -2.1035 2.1412 1.0152 3.061 0.8833 -1.848 3.4907 3.8989 -0.4332 -3.1384 -2.4483 -0.9476 0.0966 0.0935 0.1807 -2.3269 -2.7689 -1.816 2.4356 2.2229 2.3239 0.5756 -0.4879 -0.072 1.3306 -1.1811 0.3934 -1.0549 -2.5588 -2.4223 -0.9771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042760F000000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.0963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18272097080720119691 10930396 42 11170196535595121558 11828532 37 16128368333020801662 11991303 11 18130217263786685935 12539765 74 18041555837668261523 13782708 43 10231745709263050385 14856354 85 18202559601961642581 15183329 4 18272655627509331201 15840311 113 17458060431370849383 18365409 1 16878515647784158251 20465049 17 17846494833732031590 21781051 124 17561080354035298623 23522609 53 18272663320576798785 27425 322 18040711519505637530 34797466 226 18259701173195077259 394071 54 15791738490053971054 4058900 60 18341339881361156283 484989 97 17560799995576102559 59755656 215 16487255448488033145 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 713.95 21.53 3.04 2.35 18.98 0.13 -0.99 9.59 8.7 -3.41 1.23 -0.79 -0.19 -1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1515.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 120 33 8 69 160 82 185 28 87 66 36 74 70 170 156 89 150 37 95 179 175 35 83 159 77 56 75 129 47 64 51 26 165 169 117 181 114 102 148 60 158 67 38 140 45 43 57 107 157 162 143 94 146 187 142 84 128 161 10 139 164 166 184 85 90 81 96 31 99 73 123 122 110 112 65 149 118 188 176 174 46 172 108 103 71 61 189 127 91 72 16 154 6 44 105 9 20 54 144 11 109 17 115 124 131 147 116 32 134 145 177 88 48 29 183 135 178 130 3 55 12 13 59 168 97 173 126 111 41 21 76 132 53 14 1 136 86 92 25 19 101 30 42 121 63 39 78 62 153 18 113 58 34 151 182 167 137 79 125 52 171 4 133 104 100 50 2 40 49 93 80 23 68 155 152 106 138 180 98 163 22 141 15 7 186 27 119 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.57 10 0.14 13 0.3 14 0.3 15 0.27 16 -0.14 17 0.69 18 -0.15 19 -0.15 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 0.3 25 0.3 26 0.48 29 0.31 3 -0.36 30 0.41 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.28 37 0.28 4 -0.66 48 0.36 49 0.15 5 -0.9 50 0.15 53 0.15 54 0.15 55 0.15 6 -0.66 66 0.15 67 0.15 68 0.4 69 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 9 donor 3 7 8 26 cation 3 8 9 30 cation 6 16 18 19 21 22 23 rings 6 29 31 32 33 34 35 rings 6 4 10 11 12 13 14 rings 6 7 8 26 29 30 31 rings 37 0 0 0 0 0 0 0 1 13