53356611 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 8 8 8 7 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 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 34 13 14 13 8 13 33 6 7 21 22 8 23 24 9 25 26 11 27 10 28 29 12 30 12 31 32 15 35 36 16 17 18 37 19 38 20 39 20 40 41 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 4 11 6 27 2 1 10 1 9 12 30 1 1 11 8 31 12 10 32 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 -5.5181 1.6017 0.0388 -0.5659 -3.9447 -2.4298 -4.743 -1.9973 -5.4941 -4.6319 -2.6628 -3.8288 0.328 2.6426 3.9685 4.6637 4.5055 5.8963 5.7379 6.4334 -4.3533 -4.0857 -2.0053 -1.9882 -5.5086 -4.1165 -2.2282 -6.0939 -6.2304 -3.9833 -2.1998 -4.2383 -0.1817 -5.9582 2.6086 2.4927 4.2546 3.9724 6.4375 6.156 7.3929 -2.2962 0.116 0.691 0.0933 1.9125 1.6705 1.4128 0.2321 0.0898 -1.1781 -0.7606 -1.366 0.3344 0.3293 0.0481 1.073 -1.2384 0.8115 -1.5 -0.475 1.5024 2.9991 2.3328 2.0019 2.1706 1.3604 0.0097 0.1412 0.0005 -1.2053 -0.965 -2.0324 -0.1603 -2.2234 1.3656 -0.3328 2.079 -2.0457 1.6094 -2.5018 -0.6788 -0.4446 -0.1305 -1.712 0.4465 0.6796 0.6077 -0.5286 0.3075 -0.3163 -0.3136 1.2147 0.9429 -0.5745 -1.0906 -0.4466 0.1951 -0.4896 0.7936 0.1089 0.7504 1.6107 0.7539 -0.1589 1.5578 -0.7433 -1.4264 -0.7395 0.6023 -1.1271 -1.1955 2.178 1.6994 1.3525 -1.3088 -1.4494 -1.9525 0.2371 -0.9846 1.2937 0.0759 1.2166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E284300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.1069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17988350556089054432 10291535 26 17417538999850446985 11315181 36 18409168818102952433 12107183 9 17618506476279882280 12236239 1 18259984885548945094 12390115 104 9223239554916075255 12596602 18 18272931614103114290 12616971 3 17386020463309407861 12730499 353 11095889285212101268 12916748 109 13254796828653545040 13583140 156 17774997981785921242 13760787 5 15719402741328490212 13914758 101 17894623730676676605 14211702 104 18335993029129635547 14251732 16 18272085037257320432 14251752 14 11314302845936665596 14251758 9 15285357331834282452 14848160 23 18413107268742940626 15183329 4 16298381370500647874 15188451 53 18336260219339927626 17844677 252 18343589542449868032 17857418 61 18113616768457740106 18222031 100 17240485810554766996 18927931 339 18341060657352957767 19377110 9 13901908860794419934 19489759 90 18408603656404754681 200 152 18409731785541925271 220451 1 18336839606059077838 22224240 67 14908185274458934367 23081809 10 18040723567094299780 23272321 79 12823291303872961306 23402539 116 18408602561267215621 23559900 14 18339353162976871777 29717793 49 17748547048147950534 314173 85 17022624169753596156 4325135 7 12031784764505274297 5104073 3 17702956824556492306 5283173 99 18338795615834040537 559249 180 18040715844743185883 5924683 9 18410577292619186499 59755656 520 15285362821477915369 67856867 119 18336832012452085844 7495541 125 17632855360683609704 9965369 4 18187643565950318691 9971528 1 17530970206855037692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389 17.48 1.79 1.09 12 0.24 0.09 3.56 -1.76 -2.03 -0.14 -0.04 -0.05 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 797.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 142 192 225 25 237 182 62 228 19 188 218 45 239 143 120 202 259 230 184 151 194 83 79 179 40 87 136 186 195 145 264 76 240 15 100 255 35 241 247 268 144 157 236 28 33 261 128 59 165 42 269 54 222 221 48 126 34 131 51 169 245 14 217 118 27 212 10 140 7 86 191 30 13 260 41 96 56 176 26 17 94 71 199 6 77 91 84 139 123 24 246 3 158 177 205 66 37 206 129 115 244 5 250 47 106 82 270 89 215 189 219 220 134 224 55 127 173 63 242 116 193 121 190 258 256 49 198 238 111 204 85 73 97 104 99 233 155 174 214 208 210 4 231 105 72 68 69 262 39 22 153 154 2 168 95 265 137 248 160 29 8 52 234 107 103 135 251 117 101 243 23 43 149 138 93 266 102 141 181 124 163 122 58 38 113 187 75 172 257 119 254 171 46 235 253 108 209 11 88 12 180 78 216 196 203 207 197 112 57 110 150 80 16 156 227 60 18 249 162 132 226 185 175 267 133 9 200 211 70 164 36 98 183 67 90 170 61 74 146 20 130 213 201 125 114 64 223 166 229 252 159 109 178 148 147 21 50 161 232 92 81 167 65 152 263 44 31 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 10 0.42 11 -0.29 12 -0.29 13 0.78 14 0.42 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 31 0.15 32 0.15 33 0.37 34 0.4 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 8 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 donor 6 15 16 17 18 19 20 rings 20 2 2 0 1 1 0 0 1 2