49787747 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 16 16 16 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 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 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 19 20 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 11 12 18 21 21 25 9 10 13 16 17 17 19 43 20 23 21 26 11 31 32 12 33 34 35 36 37 38 14 15 16 39 17 40 18 41 42 20 44 45 22 24 46 27 28 27 47 26 29 30 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 5.7687 -1.3517 -0.5943 2.892 -0.9865 -1.6304 -4.004 0.9673 3.4166 3.3844 4.9329 4.8936 1.5973 1.2843 0.6199 -0.0103 -0.645 -0.3819 -3.0286 -3.4357 -0.2136 -3.2152 -4.368 -3.6031 0.942 1.6285 -4.1912 -4.9962 1.3422 2.9856 3.0033 3.1221 3.0986 2.9262 5.295 5.2223 5.1745 5.2302 2.0335 0.8175 0.5027 -0.9889 -1.3133 -3.5959 -3.2934 -2.7604 -3.4478 -4.4974 -6.017 -5.0439 -4.4132 2.3093 0.608 1.431 3.7129 3.3009 3.0164 1.6399 -2.0194 -2.6188 1.5136 1.2451 3.1341 0.6653 -3.0954 2.8264 0.3453 2.8919 0.1892 1.424 0.4261 2.3325 0.3801 2.2012 -0.6774 2.8888 1.6821 -2.6221 1.6668 -0.4177 0.5353 -3.3081 -3.4878 -0.5312 -1.5429 -3.6126 -4.0544 3.6145 3.057 0.4379 -0.5835 3.8788 2.7432 0.0475 -0.6919 -0.2853 3.1138 -1.1016 -0.2296 4.0509 3.7558 2.76 2.5045 0.485 -1.4193 -1.7148 -1.3214 -2.4604 -4.1237 -4.2633 -2.6926 -3.4562 -4.0713 -5.0817 1.284 -2.1356 0.7792 0.0325 -1.5463 -0.2453 -0.2741 -1.225 0.427 0.7778 0.2736 0.6366 -0.4945 -1.4108 -0.1034 -1.9026 -0.6535 -2.8876 -0.3869 0.4123 -0.8941 1.7801 0.4488 2.4893 1.1049 -0.0776 1.8183 -0.3037 2.4933 -0.217 -0.2157 1.459 1.8339 0.4187 0.5786 -0.7725 -0.4126 1.192 -1.7443 0.6237 -3.3758 -3.6825 0.0498 -0.0286 -1.4434 2.298 3.5628 2.3606 0.052 -1.375 -0.1749 2.5326 2.9801 3.0808 0.3414 -1.2652 0.1595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7B36300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.5652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 11007060 377 18116449063303965864 11578080 2 16913978294401875391 12156800 1 17698405929261097606 12422481 6 18197233623018161946 12788726 201 17611745604744542532 131258 38 16335532498313842546 13583140 156 18266744768947063932 14020679 6 17896327909254504928 14251757 17 7997385218628783827 14955137 171 17758116282692239486 15475509 84 17046536081946056843 16067690 210 16081382847117988616 16112460 7 18338809914454811560 17809404 112 17561080341524527307 18769570 83 7565062718723515276 23419403 2 17629216071695709231 238918 7 18341885278015237290 26353 1 9799418788771005536 3493558 16 18337383834087526682 35225 105 17969799492018855033 392239 28 18054504983218353562 4112364 45 17606941048860196201 5171179 24 18265891556671989038 5265222 85 18341040823627092844 56638632 33 17123955397334099090 5912855 24 17765991698072066028 9896288 288 18190749824535240680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.03 9.5 5.38 2.27 3.55 4.12 0.16 -6 -5.15 3.09 -0.71 -1.26 1.04 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.222 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.7 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 8 15 76 65 125 116 39 135 23 55 122 25 150 174 103 131 57 188 187 149 21 63 168 179 9 16 30 86 47 50 102 120 5 72 113 88 92 53 175 133 85 46 7 151 101 100 117 108 171 159 99 56 146 160 124 83 107 155 128 138 157 106 37 36 185 96 121 176 144 156 152 173 147 69 42 52 75 98 145 119 114 59 154 34 64 94 191 22 115 18 41 74 38 166 87 164 129 91 194 12 132 192 143 177 123 110 44 190 70 80 184 193 134 141 186 153 71 112 95 77 169 183 79 163 165 126 136 97 118 189 2 170 167 161 61 105 82 51 43 140 29 32 68 139 109 31 24 4 26 158 142 60 27 35 148 67 172 104 181 182 62 28 137 73 33 178 14 162 89 81 90 58 17 66 20 127 10 45 111 78 6 40 130 180 48 84 49 54 19 93 11 13 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.46 10 0.37 11 0.23 12 0.23 13 0.1 14 -0.15 15 -0.15 16 0.17 17 0.41 18 0.37 19 0.51 2 -0.29 20 0.17 21 0.43 22 -0.15 23 0.17 24 -0.15 25 -0.14 26 0.05 27 -0.15 28 0.14 29 0.18 3 -0.08 30 0.18 39 0.15 4 -0.84 40 0.15 43 0.4 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.87 7 -0.62 8 -0.57 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 3 8 21 25 26 rings 6 1 4 9 10 11 12 rings 6 5 13 14 15 16 17 rings 6 7 20 22 23 24 27 rings 30 0 0 0 0 0 0 0 1 2