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-1.3279 0.515 -0.6325 0.2431 -2.072 -0.1934 -2.4652 0.3955 -0.8604 0.2767 -1.7178 -0.8908 1.5723 1.5562 1.4036 -0.7364 0.1202 0.0694 0.03 0.1733 0.1757 0.9747 0.9796 1.7785 1.781 0.6394 -2.9135 -1.8294 1.0533 -3.2977 -2.8237 -0.4607 0.666 1.2848 0.0936 -2.6921 -1.8038 -0.2207 1.5066 2.4246 1.783 -0.9545 -1.8534 -0.7756 1.4258 2.2874 -0.76 0.0313 -0.8939 0.874 0.0451 -0.8309 0.9393 -1.1958 1.0366 0.993 2.4033 2.4069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B0D2F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17132116840387963119 10290309 65 17417535700513632463 10369192 42 15410898457334957405 106641 1 17632579375107911819 10674148 151 13190332492214113463 11135609 201 16487251062736028591 11135926 11 15647050452852986003 11393246 34 15864068745611192166 11408170 108 16877939386930144067 12107698 1 18411140255347253441 12596602 18 18040436564605838904 12643181 29 11530485544998528128 12760667 363 14201401564619460820 13073987 5 18270401581554226878 13782708 43 15864076468531888188 13914758 101 13262391172541175935 14251764 18 17989205966606616654 15183329 4 17203319010363939768 15188451 53 17603307050522449239 15230672 131 8142087533419970953 15347590 135 18343303652004151963 15510800 12 14562824213528999752 16126227 98 16056880251620033735 1768 4 16271921645090781994 19377110 9 18410296916990729494 21307412 95 13407085803392608649 21315764 119 9295290547378344208 22122407 14 18340770429671397560 249057 25 17894925021984015300 249057 3 9007055768743021447 312425 54 17313668136142072768 3383291 50 15140966174835234433 3663271 9 18186520973848971000 397830 11 18341051826657922438 4112364 45 17560797801501863760 4403749 210 17203331088254905783 44317340 157 12103840173148835418 504579 68 7853576825068554754 5104073 3 18269276746915396234 5265222 85 9294989272291532721 5758199 1 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189 261 25 230 30 194 167 149 143 117 13 153 259 63 113 107 218 185 31 55 8 22 114 224 154 23 238 252 163 183 147 7 166 187 145 58 86 239 207 15 182 221 184 197 84 57 38 157 10 17 78 155 265 95 106 44 233 226 71 81 174 169 68 110 75 49 256 138 18 100 76 20 242 47 243 40 214 162 198 211 80 195 172 127 67 56 108 266 28 125 82 237 144 112 205 150 93 62 234 247 51 34 43 231 105 53 156 66 101 220 179 60 217 178 121 104 89 41 24 146 36 206 116 193 14 158 177 94 85 97 37 257 141 32 16 11 3 91 102 191 83 6 5 69 255 87 35 50 52 227 118 12 1 119 4 168 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.18 10 0.3 11 0.27 12 0.27 13 0.36 14 0.57 16 0.33 19 0.57 2 -0.57 20 0.06 21 0.57 25 0.12 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 43 0.37 5 -0.66 59 0.37 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.55 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 donor 3 15 17 18 hydrophobe 3 22 23 24 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 9 10 11 12 rings 30 1 0 1 0 0 0 0 1 6