24944334 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 58 59 60 61 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 29 29 29 11 52 14 55 23 27 28 26 28 8 11 12 18 9 15 30 10 17 31 13 14 32 16 23 14 33 34 19 21 22 35 16 36 37 38 39 20 40 41 42 43 44 20 25 45 46 24 47 48 49 50 51 27 26 53 54 26 56 57 58 29 59 60 61 1 1 1 1 2 1 1 2 2 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 1 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 7 8 11 12 18 1 1 8 7 9 15 30 3 1 9 8 10 17 31 3 1 10 9 13 14 32 3 1 11 1 7 16 23 1 1 13 10 21 19 22 2 1 14 2 10 12 35 3 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 58 59 60 61 2.9005 -1.8151 3.483 5.6452 -7.2725 6.9033 1.18 0.4127 -0.9812 -1.8791 2.3267 0.271 -3.3149 -1.092 0.4301 1.6738 -1.6948 1.7007 -3.9088 -3.0013 -4.2654 -3.2296 3.482 -5.7416 -5.1689 -6.1456 4.6266 6.7415 7.7339 0.995 -0.8053 -2.0732 0.0921 0.7839 -0.9517 -0.4608 0.4692 2.3373 1.3747 -1.0511 -1.8958 2.3046 0.878 2.2914 -2.8019 -3.4766 -4.1251 -4.0261 -2.9672 -2.4831 -4.1869 3.0323 -6.3353 -5.9759 -1.3173 -5.5383 4.2792 5.058 7.2814 8.6018 8.0684 -1.578 -2.8219 1.7101 0.6186 0.5196 -1.1456 -0.5138 0.8117 0.8254 -0.3871 -0.3466 -1.7107 -0.3222 -1.7052 1.0608 0.3486 2.1542 -0.6953 1.0884 2.2459 -1.3599 -0.6403 0.4854 -1.1354 1.3467 0.2593 -0.2704 0.05 1.1077 1.6205 0.7775 -0.3229 -1.7521 -2.6554 -1.8718 0.6648 2.134 1.0541 -0.3833 2.9931 2.2643 0.1546 -0.7754 -1.6118 2.2522 3.2079 -1.3329 -2.3769 -1.6891 -0.0257 -0.4626 -2.1331 -1.8451 -1.2899 -3.6258 2.3606 -0.8356 -0.9481 1.8023 0.6393 1.6373 1.5742 0.3074 0.7922 -0.3709 0.5183 -1.1723 0.1368 0.3094 -0.3527 0.0325 1.1715 0.4995 -0.6626 -0.2039 1.8286 2.3718 -0.0702 -1.3015 -0.5063 -0.8385 0.0084 -2.1736 0.6767 -0.283 -0.1176 0.103 0.0362 -0.9681 -1.3453 -0.1561 -1.4357 1.1135 1.5824 0.2729 -1.2763 2.3264 2.0458 2.8846 3.1329 -0.3616 1.0028 -1.6349 -2.0194 -1.3978 -1.917 -0.6101 1.0978 -0.3188 -2.3491 -2.6859 -2.6774 0.7872 0.3039 -1.341 0.0807 -0.0048 -0.8291 0.7805 -2.0573 -1.8182 -0.4498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017C9ECE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.2579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.022 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11241974802598883222 10076449 9 18202009870751922474 10165383 225 18413111645768211483 106641 1 13262403284280378932 10670039 82 18334572421746859420 10674148 151 17846501409405570418 10759866 29 18115297869975475770 10930396 42 8574143857633181998 11524674 6 16272206401301103591 12011746 2 18202281411569419707 12236239 1 17386001737098749833 12390115 104 18270683056826726561 12403259 415 18271793623404812985 12596602 18 16805599231668385641 12788726 201 18058729096101112441 12954195 1 17916874521465202232 13140716 1 18337103597036335873 13224815 77 18337658751270595937 13631057 29 16733554952113530467 13726171 33 18116151073951441077 13782708 43 17488455441766797270 13914758 101 13254803416959511875 14790565 3 18410011070186165353 14849402 71 15502670342087316510 14856354 85 18333735753791401543 15021287 119 14405189490649756779 15183329 4 18201726133092201186 15461852 350 12324252662886884056 15575132 122 17749382629250134973 15685185 35 16879651490713987524 18608769 82 18410579513392176171 18681886 176 18334573585398094685 21150785 3 18260270755005336412 21267235 1 18411139182296044783 21365058 27 17167585990141088386 21792961 116 17917715643770744046 22224240 67 14345797166894284968 2297311 6 18342458140631844837 23198884 109 18187368722888370622 23559900 14 18272645792493126512 23569943 247 15625668180864824998 3004659 81 18201718466533522912 335352 9 18409162222051063989 34797466 226 18412550916545121188 350125 39 18410571756443427665 4098825 35 18341337682611733070 4258327 124 15358562850867479206 4325135 7 17603307050970998093 474 4 16732987552689936884 5104073 3 18264192635424386897 5265222 85 18270121339618271838 5486654 2 18334573547159802203 559249 180 11455890260959427701 59755656 215 17632863001478038566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 16.47 2 1.53 14.2 0.16 -0.26 -2.11 6.1 -1.22 -0.02 1.26 -0.03 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1201.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 128 44 268 294 143 89 159 175 63 134 194 79 292 66 293 208 319 284 156 119 184 39 312 255 297 307 125 97 197 246 228 244 157 273 151 303 78 269 23 31 150 205 166 209 233 82 256 219 271 37 148 149 189 77 158 200 22 65 173 264 124 225 54 136 283 265 107 224 308 310 318 50 111 304 160 140 101 162 252 169 313 62 45 177 130 164 98 266 186 116 193 163 144 40 301 181 232 87 69 10 80 235 56 243 6 306 253 201 170 272 245 109 139 287 262 155 48 179 161 129 61 49 227 58 13 84 105 104 12 182 274 115 302 46 120 11 270 263 123 212 241 176 317 203 29 146 93 165 290 281 24 236 20 180 19 196 249 112 60 260 133 279 27 118 222 187 74 83 195 64 289 53 223 300 26 67 221 108 214 315 240 267 192 309 213 154 188 85 172 68 305 126 254 259 220 216 30 234 229 92 278 103 127 226 291 215 141 18 38 32 96 110 147 42 257 122 86 121 210 21 95 17 285 250 248 137 239 41 71 247 167 191 298 190 73 90 117 36 3 81 202 237 316 275 277 70 231 34 171 138 100 211 288 152 168 102 286 280 251 178 43 52 76 238 296 72 295 204 106 218 94 145 276 59 185 217 25 199 8 57 314 2 183 230 174 206 47 299 4 88 5 75 131 91 28 142 258 135 207 16 33 114 242 153 9 7 99 15 261 198 55 51 35 282 113 311 132 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 3 4 0 0 0 0 1 10