55965901 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 16 16 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 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 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 29 29 29 3 4 7 15 19 21 16 23 29 10 12 16 19 43 19 20 11 16 30 13 31 32 14 33 34 14 35 36 37 38 17 39 40 18 41 42 44 45 46 21 22 47 23 24 26 25 48 27 28 27 49 50 51 52 53 54 55 56 2 2 1 1 1 1 2 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 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 10 7 11 16 30 3 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 3.3661 -0.8834 4.1401 1.9288 1.0466 -2.9343 3.7897 0.9345 -1.3981 3.014 3.3253 5.2652 4.8207 5.5876 4.0299 1.5551 3.8033 4.354 -0.4347 -2.5836 -2.5038 -3.8159 -3.9579 -4.8804 -6.087 -5.1645 -6.2289 -7.2261 -2.8623 3.3119 2.7918 2.9695 5.807 5.6159 5.1675 5.0183 5.3268 6.6641 3.5494 5.106 2.7317 4.2804 1.4913 5.4321 3.8679 4.1796 -3.2856 -4.7791 -5.2826 -7.1643 -7.89 -6.8675 -7.8081 -1.9721 -3.7429 -2.7774 -1.0424 -0.4811 -1.5523 -1.1541 1.5378 -1.3114 0.6118 0.5824 0.4418 1.365 2.8601 0.8346 3.131 2.3183 -1.7132 1.1787 -3.2136 -3.788 0.2523 -0.0239 -0.5592 0.0494 -0.5949 0.7755 0.8573 -0.5129 0.2131 1.6328 -2.6951 1.0139 3.4055 3.2696 0.2958 0.4865 2.8709 4.1991 2.6712 2.4764 -1.2187 -1.5318 -3.4365 -3.7155 0.3373 -3.6152 -3.3334 -4.8678 -0.9839 1.2845 -1.0117 0.2677 2.0032 2.5073 1.0008 -3.1161 -3.225 -2.8334 -0.994 2.7464 -2.0995 -0.9432 -1.0234 -1.5847 -0.7539 1.1241 0.3873 0.2815 0.1877 -0.6122 0.303 -0.7327 0.5061 0.0338 0.5894 1.8839 1.2614 0.9216 2.1901 0.1911 -1.0379 0.7249 0.0299 -1.7332 -1.1992 0.6008 -1.2489 1.2759 0.9759 -0.7674 -1.3959 0.3642 1.3105 0.1597 -1.7383 -0.6037 1.3536 0.5304 0.5253 -0.2605 1.9388 1.963 2.7531 1.9239 2.8049 1.6816 -2.6914 -1.7499 -0.1877 1.1543 1.2789 -1.7242 -1.6257 -0.1667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0355F8CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.5143 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 149 17970325054519601190 11315181 36 16200159841013383929 11796584 16 17846499261568695751 12236239 1 17274830168149462300 12788726 201 16415213247554729297 13533116 47 18261673684012072088 13631057 29 17343503602614217558 15183329 4 18060419106346220637 15250474 111 18272641368160054935 15274700 147 15810881369773261893 17138139 8 17130694162213993150 17349148 13 16773804679597388349 17809404 112 17822867471148376418 18681886 176 16486978448904642248 20511986 3 17988916808123453924 21049683 118 17556834122518989088 22393880 68 17988081230794205844 23198884 109 18271524295291863021 23559900 14 16343416310628993665 3004659 81 17917711279524931887 339767 52 17418375791958658710 3729539 64 16807290190289475643 4073 2 18263648522727786251 4098825 35 18342461491191294723 5385378 56 16878216489983607697 59682541 52 18261383413132405495 6669772 16 17967526891636864210 8988823 20 18335701607646184802 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.09 16.37 3.33 1.99 13.69 1.51 0.53 -4.8 -3.59 -7.24 0.56 0.86 1.12 -1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1163.886 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.6 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 71 170 106 196 51 194 44 197 183 30 86 163 159 60 72 189 122 192 200 135 54 80 46 81 59 61 26 113 123 153 116 39 49 182 188 156 167 195 124 141 110 187 98 181 130 186 31 193 133 93 154 76 172 34 114 178 103 150 165 115 3 112 152 42 149 132 55 41 147 166 180 96 7 174 171 52 4 79 126 63 45 185 125 25 199 144 56 87 64 65 32 73 2 142 129 13 58 40 120 90 38 143 92 28 201 107 10 88 105 168 198 162 29 160 77 62 146 139 33 23 148 118 43 136 164 161 21 50 108 158 35 91 53 84 22 177 89 184 131 121 173 145 20 82 27 109 94 24 101 75 151 18 127 15 155 12 36 137 99 11 100 9 157 6 111 104 67 102 16 8 140 175 119 74 37 176 70 179 95 14 17 83 19 138 128 190 5 68 47 66 97 48 69 191 134 169 78 85 57 117 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.33 10 0.42 12 0.36 15 0.11 16 0.57 19 0.44 2 -0.08 20 0.17 21 -0.11 22 0.05 23 0.08 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.65 4 -0.65 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 19 20 21 rings 6 22 23 24 25 26 27 rings 6 7 10 11 12 13 14 rings 29 1 0 1 0 0 0 0 1 5