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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 68 69 -5.5382 -2.4906 -3.5854 -5.6872 -4.2321 5.8692 0.1015 5.1962 3.7039 0.0206 6.4058 7.523 7.027 5.5247 6.607 3.9103 2.9066 -1.9548 1.6076 1.3556 2.4286 -0.5224 -3.0328 0.5401 -1.9095 -2.3211 -0.6903 -0.1664 -3.2338 -3.8114 0.2229 -4.213 -4.7908 -1.19 -4.9916 0.1452 -0.8005 -1.507 -4.4267 6.367 8.5063 7.6013 7.2201 7.5036 5.3114 4.9917 7.6589 6.2743 3.0849 6.0158 2.3023 -1.657 -3.3485 -2.2299 -1.0315 -1.8876 -2.792 -1.1173 0.0178 -1.4651 -2.6158 -3.7 0.7721 -1.7488 -5.7564 -0.5041 -0.0083 1.1764 -1.0457 -0.5704 4.2259 0.7598 0.9536 2.3216 -2.3287 -2.6183 0.4271 -1.3633 -1.4193 -0.4057 0.6134 1.8749 1.8497 -1.1198 -0.0309 0.919 -2.8769 0.4727 -0.8904 -1.7595 -2.2937 -1.7886 1.4479 -3.8827 -3.7203 -1.0137 1.8706 -0.9151 -1.6723 1.9638 0.0749 -0.6825 2.8092 0.1912 1.3401 2.9027 3.3253 1.0086 -1.1277 0.2946 0.7962 1.8172 2.7824 2.3738 2.3361 -1.3858 -0.5154 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10290309 65 18261394416496558235 11135926 11 18272091600110273622 11513181 2 17915459385459908847 12107698 1 16733269049299609509 12156800 1 16544742155816302333 12522641 33 17833558899676474841 12788726 201 18201146659814250936 13726171 33 17968653814036475681 13911987 19 18339349800175520151 13947920 24 18114451280318867245 14930077 153 17531543065413893516 14931854 50 18267846329907009365 14955137 171 18194136315541633275 15082195 135 18336281119637266932 15183329 4 18273215309509727966 15274700 242 18262236603747729320 15276724 80 18342466919845392354 15361156 5 18268445675793182734 15484559 13 16109814774477040121 17980427 23 16127554702963886970 18603816 31 16415477117476941934 19311894 1 18270960262474043447 19958102 18 18338237055742988150 21236236 1 18341339907357651096 23559900 14 18341606083861540816 23569914 152 17476626586891024046 2818148 4 17464834741442529103 350125 39 18340210791084858040 469060 322 16877957009259703125 5171179 24 17838886380539444264 5265222 85 18334285445096611805 7226269 152 18410574011195568258 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 739.55 14.87 4.26 2.01 24.28 0.1 -0.47 0.13 -3.75 -3 0.51 -3.05 0.55 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1606.427 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 137 183 197 105 129 164 166 47 159 134 169 40 83 97 193 148 203 111 186 80 33 112 73 121 185 44 147 69 161 89 108 184 6 177 181 126 85 101 194 63 20 34 133 202 113 50 158 190 154 110 60 156 106 199 100 61 144 31 141 151 107 12 122 127 58 132 204 77 192 90 70 200 131 136 170 139 42 195 62 67 71 74 96 94 99 176 189 165 119 116 86 66 98 87 182 160 7 104 103 171 196 187 135 72 27 57 167 28 25 55 143 81 172 92 24 174 179 76 191 140 36 79 150 91 11 138 45 64 53 95 41 152 149 118 39 180 29 157 10 88 82 130 93 38 109 120 198 188 102 30 43 124 153 125 22 35 37 56 173 142 75 162 5 115 178 16 201 114 18 84 52 13 163 155 168 117 14 23 3 146 19 49 128 145 15 9 48 68 65 2 123 26 51 21 46 54 175 17 59 8 78 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.19 10 -0.48 11 0.37 14 0.37 15 0.28 16 0.41 17 -0.15 18 0.2 2 -0.19 20 0.12 21 0.16 22 0.57 23 -0.14 27 0.3 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 0.19 34 -0.15 35 -0.15 36 0.14 37 -0.15 38 0.19 39 1.16 4 -0.34 49 0.15 5 -0.34 50 0.4 51 0.15 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.57 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 6 acceptor 1 6 donor 1 7 acceptor 3 18 25 26 hydrophobe 3 8 9 16 cation 5 8 11 12 13 14 rings 6 23 29 30 32 33 35 rings 6 24 28 31 34 37 38 rings 6 9 16 17 19 20 21 rings 39 1 0 1 0 0 0 0 1 1