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-1.8742 -1.9253 -3.0136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D5E0B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.4926 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17837776626085353246 10673678 19 18341054128485859321 10675989 125 18271805782737342480 12730499 353 18411417276395600018 14294032 229 17979642556460975114 14790565 3 18052257585603630626 15081414 286 18337107860978836492 15183329 4 13254805654932794169 15392192 104 17824280387241705481 15419008 47 17823135623347668374 15448158 71 17610624490107500840 16988056 13 18338232640468849420 17844677 252 18268150851672532591 17899979 129 18338806714472664612 19319366 153 18130496505110941046 19427546 62 18411419544069812538 1979834 28 18334572456159299884 20715895 44 18339637953842194008 21033648 29 18127954499490523960 21049683 271 18267591196339576318 21716022 299 15193904254330967654 22149856 69 18341906182227598643 23081809 10 17346306061160888047 23522609 53 17417826024056389633 23559900 14 18410856525317663266 255183 451 17842848720088746398 3178227 256 18334852806350100298 335507 130 18341049705408470575 34797466 226 18335138662125088635 376196 1 18189894395650268346 394071 54 18408041788872769201 397830 11 18041571342568408539 4066623 53 18195541294751314182 4144715 1 18261401001693629441 44317340 157 18412543193772078983 46194498 28 18261956254179134511 5109719 28 18259992582731785289 5951187 136 18057895821460442636 6609424 69 17604137152000686676 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.88 18.12 5.6 1.53 43.89 0.39 -0.14 -9.38 2.81 -12.76 -2.12 0.3 -0.64 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1352.884 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 189 40 64 135 49 86 138 171 127 133 13 46 207 69 58 124 84 80 129 214 29 17 103 156 110 188 149 167 153 56 104 38 125 112 9 83 61 179 185 41 186 137 68 209 212 45 66 170 160 120 36 105 3 161 191 12 32 205 113 204 200 63 178 98 119 21 99 67 148 159 52 162 44 210 155 55 195 111 130 102 208 158 202 95 199 30 163 154 73 39 78 18 19 181 182 174 91 51 33 176 72 54 114 165 22 144 81 211 166 164 180 173 136 25 150 93 201 145 187 169 37 57 196 122 107 27 96 15 82 116 184 85 60 168 24 53 35 106 31 48 177 213 192 190 139 157 141 183 140 11 77 79 172 146 134 206 142 7 75 70 128 108 143 194 147 20 26 4 193 152 175 62 117 59 6 47 90 198 109 118 8 97 121 42 215 23 89 132 76 65 71 126 87 88 2 74 115 203 100 28 101 94 16 34 10 131 151 123 14 5 197 92 50 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.34 10 -0.55 11 0.3 12 0.3 13 -0.09 14 -0.15 16 0.28 17 0.28 18 -0.3 19 0.63 2 -0.34 20 0.66 21 0.32 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.12 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 1.16 4 -0.56 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.57 8 -0.66 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 5 9 13 14 15 18 rings 6 14 15 22 23 24 25 rings 6 27 28 29 30 31 32 rings 6 4 8 11 12 16 17 rings 33 0 0 0 0 0 0 0 1 2