10186269 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 16 9 9 9 9 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 30 31 31 33 36 36 36 17 21 30 34 34 34 32 35 36 35 14 19 38 15 19 19 35 46 22 32 47 23 32 48 15 16 18 17 37 20 20 39 40 24 25 27 28 29 30 27 41 28 42 29 31 34 43 44 45 33 33 49 50 51 52 53 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 -2.6594 6.3696 8.6242 7.185 6.5309 3.57 -7.9538 -8.6328 -5.0725 -6.7436 -6.6882 2.2362 4.3107 -4.8436 -5.9001 -3.8337 -3.9183 -5.9694 -6.2181 -4.9664 -1.195 1.0923 5.5859 -0.1477 -1.0987 7.0889 0.9958 0.0449 5.8327 6.5954 8.0984 3.3964 7.8517 7.3535 -7.8335 -9.0878 -3.0325 -4.497 -6.7796 -5.0222 -0.2068 -1.8994 1.761 0.1073 5.0564 -6.1396 2.2321 4.1415 9.0833 8.6373 -10.0145 -9.0459 -9.0552 -3.7532 -0.6566 2.6996 1.4628 3.285 -0.8661 4.3147 2.3162 0.9089 0.1504 2.4977 -1.3671 -0.399 -0.4358 -0.8864 -1.2712 -2.6237 -2.2482 1.2108 -3.1056 -3.0394 -1.9245 0.1717 -2.6078 -2.9134 1.4459 -2.0504 -2.356 0.8824 0.0245 1.2987 -0.8738 0.5881 2.2054 2.9664 4.9488 -0.8754 1.5609 -2.6321 -4.1596 -2.698 -3.2485 -1.7408 -2.2652 1.0381 3.1877 -1.3045 -0.6998 1.7302 0.4732 4.5228 4.843 6.0124 -1.4356 3.1801 -1.6411 -2.6915 -1.7014 -0.8481 0.2757 1.1501 -0.8691 0.3846 -0.158 1.0118 1.3204 -0.7286 0.0579 -1.2071 -0.8603 0.3966 -0.1868 -0.0728 -0.7035 0.4399 1.0963 -1.5177 0.6823 -0.3016 -0.9459 1.254 -0.0782 2.0476 0.6497 0.3664 1.8243 -1.5574 0.4881 0.8789 -1.8224 -1.385 1.0083 0.1921 -2.5997 1.3371 -1.6432 2.3355 -0.8216 -0.6648 2.0269 2.2774 0.4939 2.5653 0.4829 1.9671 0.6281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B6E1D00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.948 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18130490973319658625 10533779 1 18199173019948936785 10625338 131 18410570704176596312 10906281 52 18114180895681177826 11181472 205 18334294271871173770 11475781 23 17632291311725228842 12013929 29 18189618409863756444 12133447 93 18202289090902944924 12559415 36 18116455754768113508 12895837 130 18411136953150281751 12975358 362 18195248802846495489 13726171 33 18340488864505213659 14359421 15 10447636982289033045 14394314 77 18260832622026327573 14664723 55 18271816657667699553 14849402 71 17604990506362680374 14919807 6 18130798845761209550 15145343 55 10663519505289194380 15419008 91 17059199518931333402 15448158 71 18335693893985226503 15519825 34 8502384304271075494 15803439 3 15769482176148922543 16067689 134 18335426789637421884 16728433 281 17988379112789107224 16992727 255 18413386544596266968 19303781 99 10881695636986783867 19304671 126 17559680538552174903 2026 5 9439401333403430557 208703 8 8358244935719376929 22033318 11 18113612370506258920 22122407 14 17970070152758504890 23516275 100 18124591982491098809 23522609 53 18041281088567969822 23569914 152 17344083883621067638 25025965 108 11675168116141379169 2747138 104 13912590659609291894 3711267 37 18335137648265068836 393628 194 18411976958532952717 397830 11 12973881555234000622 44555599 121 17968933227802566814 44802255 64 17632295714014519255 48014 12 18341898519625822209 5718773 13 7925616822857677051 57303763 176 18408608085740572292 57303763 39 9079126554002933812 5776283 40 17988351595439901289 58083652 198 17024565967549939070 5911458 16 18260266395376004796 6201320 82 18270976660801838793 6289498 60 18409170978746160425 9555976 147 17896047709540500775 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.1 32.52 5.53 1.9 10.66 4.02 0.07 45.71 2.9 -14.96 -0.9 5.31 0.3 -5.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1458.959 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 246 168 138 83 125 196 277 63 227 276 248 281 126 123 46 166 71 283 249 278 207 122 167 28 97 192 255 275 42 270 95 58 130 165 193 219 27 176 184 225 72 206 86 251 128 174 32 232 262 56 162 256 142 60 222 78 280 226 257 271 194 98 102 231 224 25 247 245 204 133 234 19 263 220 239 43 242 267 41 131 250 272 116 152 117 9 169 188 279 93 129 29 284 258 252 114 140 127 53 164 274 243 163 120 228 118 233 160 81 195 238 260 104 273 199 244 218 68 64 198 54 268 92 66 36 229 20 235 186 189 100 265 132 145 153 13 236 109 264 201 148 253 146 84 150 177 210 37 259 107 237 7 55 61 266 144 190 172 51 241 261 75 200 158 215 137 202 106 62 217 48 119 180 143 155 34 31 178 282 230 35 124 212 59 254 30 147 185 211 70 101 110 12 135 209 67 187 159 15 183 175 74 191 179 82 88 269 154 3 1 85 205 216 73 170 44 182 151 26 16 8 2 223 203 96 112 4 45 136 115 47 141 208 99 156 79 149 39 181 213 113 89 40 38 24 10 157 139 87 50 76 65 214 69 57 52 33 221 23 105 21 111 18 91 94 77 240 134 121 17 197 80 90 49 161 11 22 6 103 14 108 171 173 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.2 10 -0.57 11 -0.49 12 -0.55 13 -0.55 14 -0.15 15 0.23 16 -0.15 17 0.1 18 -0.15 19 0.25 2 -0.19 20 -0.15 21 0.1 22 0.12 23 0.12 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.19 31 -0.15 32 0.69 33 -0.15 34 1.16 35 0.78 36 0.28 37 0.15 38 0.27 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 48 0.37 49 0.15 5 -0.34 50 0.15 6 -0.57 7 -0.43 8 -0.57 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 11 donor 1 12 donor 1 13 donor 1 6 acceptor 1 8 acceptor 1 9 donor 5 9 10 14 15 19 rings 6 14 15 16 17 18 20 rings 6 21 22 24 25 27 28 rings 6 23 26 29 30 31 33 rings 36 0 0 0 0 0 0 0 1 15