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6.8996 7.1618 -0.1068 -2.179 -1.1091 4.8131 2.0167 -1.2314 -3.1341 -7.688 4.2096 3.8561 2.947 2.5975 -3.5959 0.6669 0.1509 -4.333 -2.2734 -5.5857 -1.746 6.0663 -5.6766 -6.8185 -7.0184 6.0633 5.8102 -4.7618 -7.4928 -5.2221 5.7966 5.5437 -6.567 5.5369 4.9123 3.9526 3.574 4.3068 3.1948 2.4913 2.8339 1.8738 -4.1937 0.2609 0.6753 -3.6795 -4.5903 -3.7485 -7.1681 -8.6784 6.2598 5.809 -3.7102 -8.5396 -4.521 5.7902 5.3407 -6.9028 5.3288 -0.4967 -0.2843 -1.2644 -0.8245 -3.4825 0.6346 -1.1295 -1.6141 -1.5295 -0.3676 -0.0799 -1.522 -0.3418 -2.3422 -1.1677 -1.6203 -1.3901 -1.8788 -1.4422 -2.35 -0.6274 -0.3131 1.0849 0.7726 -1.1362 1.0983 1.2242 2.1609 1.8091 2.414 3.1298 2.4737 3.4105 3.4253 3.5668 -2.1298 -0.6286 0.5819 -0.0938 -3.279 -2.6059 -2.0679 -0.5836 -2.1256 -2.9645 -1.3676 -0.9745 -2.4272 0.3805 -2.1453 -0.1535 0.3858 2.0613 1.5978 2.645 3.9332 2.5955 4.2617 4.4582 4.5396 -0.6806 -2.0231 0.2831 -1.0861 0.1698 1.9333 -0.7669 -0.575 1.0443 1.3554 -0.0278 0.5425 -1.6012 0.2957 -1.842 0.8134 -0.3095 1.0203 -0.4976 0.6247 -0.3532 1.492 0.0274 -0.4803 -0.0772 -0.2702 1.4058 -0.8068 -0.7527 -0.319 -0.8047 1.9653 -0.2472 -0.5908 1.1389 1.1204 1.1209 -1.0858 -2.5672 -0.2181 1.2517 -2.4221 -2.4192 1.5786 1.0889 1.8326 -1.2466 -0.9095 1.6611 0.0904 0.1597 2.067 -1.8879 -0.9245 -0.1526 -1.015 3.0445 -0.8906 -0.6359 1.5745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049DF9A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.5204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.084 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18115034137477503989 10673678 19 18201718453289775620 11007060 377 18408044035520642675 11135609 12 9079110051561221386 11386260 185 17988653986959973444 11456790 92 18114456782946933730 11479125 193 17701524332958016800 11761917 142 18261388885016446429 11991303 11 17203603830424089662 13914758 101 18334016060278557594 14251764 30 9655578512930358835 14394314 77 18188214179033654189 14556957 393 16702031858986964761 15082195 135 17988364767423900858 15183329 4 16588025722979443501 15320295 198 18270966864034125368 16994733 274 18041277673989821977 17686467 74 18334576876730121467 20058555 10 18410009940319544641 20511986 3 18335133202483599355 20691028 202 18335137609119304727 21033648 29 18187922937289898414 21298829 104 18113344076404293831 21424621 283 18186520978022813811 21859007 373 18407759222520672036 2838139 119 18408602548166178831 3918712 181 18335410224349389845 4098825 35 18413105065846724025 44249763 50 18130216185295803798 44317340 157 18131347514526358500 44880568 143 18131075883762792677 504579 68 17917720097657514086 5104073 3 15575293106323815303 5265222 85 18271803562539676903 9896288 288 8069761693315937447 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.88 25.07 4.05 1.54 6.13 2.88 -0.12 17.4 3.28 0.02 -0.37 -2.08 0.19 3.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1450.346 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 281 188 56 142 70 145 149 34 115 228 184 131 246 64 231 224 209 58 123 179 230 141 169 76 4 167 93 157 269 275 31 193 176 12 270 185 267 274 39 252 162 191 271 243 38 73 25 259 19 50 59 21 236 242 248 60 287 46 83 219 203 122 92 257 124 23 114 260 135 44 55 190 206 245 78 13 237 280 265 33 45 18 30 52 189 173 81 240 217 105 218 152 159 261 118 133 116 106 285 95 146 272 202 14 273 233 72 117 154 182 283 161 74 6 156 223 89 181 129 35 109 276 278 15 220 9 139 26 258 235 225 111 170 163 108 183 102 29 212 80 198 49 180 110 136 195 208 194 249 155 279 148 187 168 54 126 284 121 16 144 222 250 232 130 43 288 75 178 67 253 86 251 20 160 266 88 241 101 268 112 226 286 113 211 84 134 196 199 255 53 174 97 62 91 65 96 204 207 8 40 42 137 107 90 277 229 71 11 263 99 132 264 197 171 289 215 138 213 3 103 214 291 63 127 164 210 100 17 85 244 238 150 200 82 221 22 205 201 104 10 247 256 175 69 282 5 37 177 94 254 66 57 172 36 165 2 24 290 140 79 47 77 32 98 87 239 166 192 41 158 28 120 7 119 151 153 51 234 48 61 128 262 216 27 143 147 68 227 125 186 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.45 10 -0.73 11 0.03 12 0.36 13 0.36 14 0.3 15 0.3 16 0.36 17 0.57 18 0.36 19 0.18 2 -0.65 20 0.57 21 -0.18 22 0.69 23 -0.01 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 49 0.37 5 -0.57 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.66 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 11 21 24 25 26 rings 5 9 10 16 20 22 rings 6 23 27 28 32 33 35 rings 6 24 26 29 30 31 34 rings 6 7 8 12 13 14 15 rings 35 1 0 1 0 0 0 0 1 2