44215408 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 62 63 64 65 66 67 17 17 8 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 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 25 25 26 27 28 28 29 29 30 30 32 32 32 33 34 34 35 35 35 36 36 37 38 38 38 39 39 40 20 22 12 27 35 31 38 33 12 13 16 24 32 33 37 40 11 12 14 15 13 17 18 19 20 41 42 43 21 44 45 22 46 23 47 24 48 25 27 28 23 49 26 26 50 51 29 30 52 31 53 31 54 55 56 57 34 36 37 58 59 60 39 61 62 63 64 65 40 66 67 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 10 11 12 14 15 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 62 63 64 65 66 67 0.4407 0.9458 1.0752 6.1269 7.6517 -5.9918 2.3749 -4.6558 -9.1119 0.217 0.9519 1.2475 2.2053 -1.0442 -0.0584 3.5674 0.5436 3.0826 -2.2515 -1.0336 4.6607 1.4168 2.6758 -3.4483 -2.2305 -3.4378 5.8907 4.4359 6.8959 5.441 6.6711 -4.722 -5.8874 -7.1497 7.412 -7.578 -7.9457 8.8847 -8.7724 -9.4959 0.8906 -0.5129 -0.6544 3.8667 3.3202 -0.4309 4.0518 -2.3211 3.3501 -2.2366 -4.3253 3.4902 7.8492 5.2609 -3.8997 -4.6545 -5.651 7.4219 7.5834 8.2109 -6.9883 -7.6633 9.5467 8.7544 9.3808 -9.1257 -10.4341 -1.3012 -4.5529 1.9594 -0.9113 2.5163 -1.1696 0.0485 0.5407 1.7267 0.1765 -1.1013 0.8797 -1.1199 -0.0915 1.0477 0.3319 -2.152 -2.178 0.3402 -0.7541 0.9013 -3.2278 -3.2403 0.1095 -0.985 -0.5532 0.253 2.0926 0.7956 2.6353 1.9867 1.7522 -0.1622 0.3284 -1.506 -0.1076 1.238 1.8014 0.3724 1.2798 1.3025 2.0133 0.543 -0.5707 1.0752 -2.1336 -2.2138 0.8223 -4.0822 -1.4859 -0.696 2.6202 0.2977 3.5646 2.434 1.4229 2.3048 -2.4212 -1.8122 -0.8661 -0.8201 1.6148 2.3663 0.8118 1.7569 0.0465 1.6843 2.4789 -2.5563 1.2622 1.2541 -1.685 1.0732 0.7909 0.1194 -0.0118 -0.2182 -0.5775 0.713 0.0371 0.54 -1.4404 1.5542 -1.3842 -0.1287 -0.009 1.7675 0.6971 -1.5617 -0.9387 0.6692 2.4458 1.8967 0.5868 0.0071 -0.2136 -0.7934 -0.9037 -0.7591 0.3746 -0.2108 1.084 -1.4596 0.4667 -1.7528 -1.9854 -1.2286 -1.9335 -1.1853 -2.2106 2.0974 2.3231 -1.8621 0.3501 -0.9751 -1.0792 3.4107 2.5032 0.0865 -0.3024 -1.327 -0.5215 -1.8001 -0.6108 1.6855 0.0462 1.4745 -2.0301 1.4451 -2.4175 -2.2041 -0.7771 -2.957 -1.5939 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2AC7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 177.9588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 17917440838921007179 11181472 205 18271812251342847945 11607047 141 16298931080035572680 11607047 74 14116651298681931698 11621639 208 17902225616216312709 11719270 70 18201998815791374186 11828532 37 14620221027160062429 11991303 11 18200594833948069470 12522641 126 16701474359573778814 12522641 33 18409731750734171159 12539765 74 18113338608874340515 13383665 225 18265066759990774877 13692114 37 17060042779572348246 13811026 1 18409448047128193921 13911987 19 18201168736231151192 14117953 113 18271812302876634910 14118638 360 17632298922496740625 1454969 45 18343021103348699541 15131766 46 17825956098950323732 15328829 1 16486967406364018893 15461852 350 18340200891364101567 15840311 113 16008468724657813186 15849732 13 15140960643070090547 18365409 1 17844802779773450871 19315958 150 16732700545731890096 20105231 36 14476959026454602269 2026 5 12607143780731722356 20721686 124 18335134254798508402 20721686 146 17822015349969504156 20771845 171 18411702050492496598 21792938 324 12324514406626420166 23559900 14 17459773461876618134 23569917 315 17703795808265019790 23576562 1 18126566962159499364 24771293 8 17385723625783013373 3103668 31 17698999905805746823 3633792 109 18201441325110378635 4093350 32 18412544276361949399 4098825 35 18129941158035552481 4112364 45 15285648715279777711 44880568 143 18266177224196216093 45377200 153 14548157923296370941 4625314 4 18333732437638610491 504579 68 17275384309662678773 6058803 2 16913151148352619483 6081469 158 16878219762996301130 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 788.5 26.24 3.25 2.13 31.19 3.33 0.27 -18.96 -10.74 -5 -2.58 0.05 0.9 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1725.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 431.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 186 213 81 233 165 183 177 292 18 197 178 256 247 215 291 154 175 189 78 129 282 288 116 231 112 242 194 220 259 221 211 199 101 222 153 100 79 196 74 120 226 27 41 206 255 99 46 28 107 257 184 283 114 126 267 92 212 59 44 187 155 244 263 87 118 76 250 35 163 235 53 148 138 268 269 252 57 174 261 236 137 238 279 188 260 273 124 20 10 156 71 65 159 106 218 69 225 86 167 237 15 272 201 253 285 185 128 48 102 228 172 140 168 219 214 198 42 26 246 162 150 131 38 103 143 37 45 217 39 94 151 19 176 56 110 274 180 224 254 117 125 121 232 160 289 135 104 275 108 133 132 203 142 193 205 113 49 119 63 169 68 240 50 210 54 195 191 270 208 241 134 266 229 88 192 286 164 258 115 122 111 276 227 234 16 109 264 157 139 127 141 80 136 23 145 181 280 161 97 265 30 230 290 89 14 52 84 13 96 75 105 277 40 98 223 182 66 248 190 202 17 43 64 239 95 249 281 158 62 207 278 123 146 25 83 90 9 284 72 61 51 73 130 173 91 209 152 262 33 287 149 271 147 171 251 58 22 77 70 243 85 29 32 31 6 200 82 5 204 93 36 179 11 67 144 24 21 245 170 47 3 166 55 7 34 60 8 12 216 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 52 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.14 22 0.18 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 33 0.54 34 0.09 35 0.28 36 -0.15 37 0.16 38 0.28 39 -0.15 4 -0.36 40 0.16 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.48 8 -0.48 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 22 23 rings 6 14 19 20 24 25 26 rings 6 21 27 28 29 30 31 rings 6 9 34 36 37 39 40 rings 40 1 0 1 0 0 0 0 1 1