21229885 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 16 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 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 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 21 23 23 24 24 25 26 27 27 27 28 28 28 9 13 10 16 12 22 12 13 18 17 22 39 13 28 10 11 14 11 12 15 29 19 30 20 31 22 32 33 23 24 34 35 36 20 37 38 25 26 27 25 40 26 41 42 43 44 45 46 47 48 49 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 1 12 11 29 8 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 -0.4342 -2.3229 -1.2864 0.2359 0.4299 0.9332 1.8484 -3.4326 -1.4128 -3.269 -2.5865 -0.7811 0.7829 -4.4084 -4.0815 -1.3255 2.2884 1.28 -5.2206 -5.0572 4.96 0.0345 3.0535 2.8591 4.3892 4.195 6.3883 1.9405 -3.0015 -4.5486 -3.973 -1.4811 -1.3596 1.3428 0.8829 2.2854 -5.9807 -5.6912 0.6003 2.6207 2.3299 4.9744 4.6287 6.4642 6.8404 6.9796 2.0049 1.1515 2.8815 2.9289 -1.5094 0.3996 -0.9941 1.9101 -2.1736 3.5549 0.2738 1.7379 -1.0821 1.2943 1.2497 2.8324 0.683 -2.0284 -2.3974 -1.7908 1.6384 -0.2636 -1.6192 -1.0367 -1.7627 -2.3036 -0.9011 -1.9264 -0.5241 -0.6346 4.4449 1.689 1.7359 -3.0874 -2.6473 -3.3219 2.5468 0.8178 1.389 0.0549 -2.356 -2.829 -2.997 -0.4602 -2.3311 0.1722 0.2598 -0.4201 -1.4348 3.9065 5.2052 5.001 1.1965 1.4079 -1.5397 2.0375 -1.0053 0.1259 -0.0144 0.2394 0.4337 0.5237 0.8861 -0.819 -0.0477 -0.6695 -0.1007 0.9089 -0.0137 -2.1556 -1.2941 -1.0097 -0.2886 1.1021 -1.0612 0.8966 -1.1987 0.7591 -0.4352 1.1357 1.8114 -0.9022 0.1184 -0.1476 1.4946 -2.7623 -2.7578 -1.8033 -2.0015 -1.4943 -0.5777 -1.7777 1.7297 -2.0201 1.4723 -1.0616 0.5391 -0.8931 2.088 1.152 1.0494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0143F13D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17470462733474812417 10498660 4 18263360287457039194 1100329 8 18339089190023469369 11112241 14 17772448325996112112 11370993 70 17902221549134905497 11621639 179 17753872941272682621 12166972 35 17749394779649499726 12422481 6 17901923555851235704 12788726 201 18119528739110984832 13402501 40 18408600388166588640 13533116 47 18268429217024582965 14787075 74 18334297552619292748 14790565 3 17330835721477753353 15849732 13 18199481965741629593 15927050 60 17695061494088521164 16090146 7 17988650684320468347 17357779 13 18410011026666507442 17492 54 17821726104980119035 18336668 15 18041005050481545220 20691752 17 16588570024744249067 20771845 165 18042676385455633669 20775438 99 17836903957302518823 20905425 154 17757854581000920259 21344244 246 17981032330747890943 22182313 1 17751361905463462483 22393880 68 18114165468073683327 23419403 2 18044350920146766428 23559900 14 18340195388699092737 3298306 158 17977947113535819648 392239 28 18339366262832502104 4280585 95 18336817632990723466 465052 167 14261053442350442407 484989 97 17969506099284358315 532947 4 18266735968516518904 6287921 2 17987784341380193664 6669772 16 17768525345648767433 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 10.46 4.27 1.57 3.41 4.67 -0.18 -7.03 -3.19 2 0.89 -0.09 0.1 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.414 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 116 37 97 123 145 30 124 98 187 43 26 199 156 174 87 139 147 209 196 54 193 40 212 159 65 72 115 31 20 25 120 122 119 52 102 184 51 2 44 55 214 148 191 125 153 75 144 194 204 133 69 83 143 112 79 66 34 11 197 182 158 164 198 132 207 149 183 160 208 94 180 3 9 42 8 101 107 57 172 146 189 137 93 29 23 78 7 192 95 162 39 131 33 130 134 27 176 89 16 70 213 178 121 61 126 175 84 74 48 142 171 96 22 206 92 46 195 85 80 190 108 202 200 111 4 170 47 181 12 161 136 10 32 6 113 103 167 77 151 150 68 168 71 18 38 117 28 127 138 129 179 211 64 90 56 21 13 152 17 110 157 35 82 201 49 58 186 105 177 128 100 155 53 166 60 86 210 19 67 135 188 76 114 140 109 185 62 50 81 5 36 59 173 91 24 106 14 205 41 99 15 88 154 118 163 141 203 73 45 63 165 104 169 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.24 10 0.08 11 -0.18 12 0.62 13 0.65 14 -0.15 15 -0.15 16 0.34 17 0.12 18 0.3 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.25 29 0.15 3 -0.57 30 0.15 31 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.42 6 -0.55 7 -0.7 8 0.03 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 5 9 12 13 rings 6 17 21 23 24 25 26 rings 6 8 10 14 15 19 20 rings 28 0 0 0 1 1 0 0 1 2