60378710 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 9 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 22 16 23 20 24 8 6 8 9 7 25 26 10 11 13 27 28 29 18 30 19 31 14 15 17 14 32 33 16 34 20 21 35 22 36 22 37 21 38 39 40 41 42 43 44 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 13 8 32 14 33 12 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 4.4391 -5.3469 -5.2147 1.2628 2.7394 3.0155 3.3951 1.4798 3.8881 4.7336 2.4093 -1.8793 0.35 -0.6936 -3.0683 -4.1913 -1.8131 5.0864 2.762 -4.1252 -2.9361 4.1005 -5.3304 -5.0625 2.1773 3.8316 4.6245 3.6039 4.3311 5.5129 1.3652 0.3547 -0.6968 -3.0656 -0.9053 6.1285 1.9952 -2.8108 -6.3294 -4.6282 -5.151 -6.0249 -4.8447 -4.3247 3.5213 -0.3347 1.716 -3.509 -2.141 -0.9697 0.2262 -2.5013 -2.9891 0.4599 1.1054 -0.6385 -1.5976 -1.4721 -0.879 -0.0903 0.3906 1.573 2.2183 0.9387 1.1791 2.4522 -1.4049 2.7463 -0.7239 -1.2199 -2.4191 -3.8688 -3.3253 -0.2137 0.9585 -1.1306 -1.9991 -1.6929 0.6257 1.756 2.9058 1.9625 -1.4562 -1.212 -2.3696 3.2632 2.335 3.4927 1.6267 1.1777 -0.6945 0.5347 -0.6273 -1.457 -0.6324 -0.1398 -0.3367 -0.3171 -0.1844 0.0609 -0.5072 0.326 0.7494 0.4988 -0.8783 0.446 0.5789 -0.4405 -1.1291 0.8941 2.1204 -1.6693 -2.1126 -2.148 0.2354 0.2467 -1.2788 -0.6631 -0.4346 -1.4807 1.2775 1.4673 -1.4256 0.6907 0.9238 -1.8686 2.5661 2.9386 1.6335 -1.7444 -2.6608 -1.3558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03994E5600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17821723905972740042 11045977 3 18188778228076118623 11595378 159 14779832590320290343 12403259 415 18335991912453196502 12730499 353 18340216266492764522 12769317 202 18272645762343842552 12925494 130 18337111138725380657 13034934 17 18263089966853210115 13402501 40 18408323285261266316 13583140 156 18264210214863016679 146900 427 18342472430035615819 15081414 286 18343313569400207412 17093844 170 18408880720724872220 17349148 13 14634876366138775379 17492 54 10663533877267683362 1768 85 18271250537669698689 18608769 82 18190760793290525998 21033648 29 18187367623139515437 21049683 118 17170102644088556273 21388113 180 18339353175408540820 21401589 2 18127123306700496400 21452121 103 18409162195537701594 22122407 14 18057054506286677585 23557571 272 17894640261784096817 23559900 14 17823424794774255039 4371632 12 17414688141987418505 5104073 3 18188215295344537523 57124632 79 18340760516411494560 5895379 119 17057252047166778568 7808743 9 17900837242805315364 9777508 108 18191313873567779258 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.05 13.46 3.76 1.41 7.86 0.23 0.25 -6.95 2.24 -3.59 0.45 1.15 -0.41 4.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 977.937 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 13 197 69 38 56 40 35 215 107 26 135 154 60 120 59 214 47 194 133 110 95 1 221 104 66 178 22 112 39 4 209 67 204 139 96 176 162 174 109 86 175 30 20 42 202 179 137 158 211 23 125 46 103 180 173 45 73 33 220 188 161 55 12 160 106 168 131 89 190 101 227 25 205 185 163 201 172 155 36 97 31 28 207 167 166 189 126 159 127 181 24 115 29 5 169 51 122 92 206 230 149 76 62 50 10 165 58 100 134 136 98 68 70 108 132 142 91 217 195 71 44 114 37 164 146 229 78 157 11 177 87 130 48 140 150 138 3 75 77 63 7 143 222 147 84 170 144 151 80 18 32 152 113 57 52 186 64 111 196 74 105 65 212 102 153 121 49 198 129 203 6 193 61 216 21 79 141 117 156 54 41 124 81 94 27 90 219 208 225 226 223 82 210 93 148 17 128 16 88 224 231 228 85 14 145 200 15 191 72 192 119 34 19 43 53 199 123 232 116 9 99 218 83 182 118 8 187 213 171 183 184 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.19 10 -0.15 11 -0.15 12 0.03 13 -0.14 14 -0.18 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.19 23 0.28 24 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.66 6 0.44 7 -0.14 8 0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 12 15 16 17 20 21 rings 6 7 10 11 18 19 22 rings 24 0 0 0 1 1 0 0 1 1