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-2.1897 -0.1376 -0.2315 -0.5561 0.4393 0.7115 -1.3047 -1.033 0.9267 1.412 0.5029 -0.5294 0.712 1.697 2.2793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BB94F00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.3486 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18334575771536662970 10439779 11 18338793395171937704 11405975 8 18261956348520916427 11456790 92 18339929191063102649 12107183 9 18261384542481821392 12403259 118 18341327902486455510 12422481 6 18335693983483343236 12633257 1 18187077369138765278 12925494 130 18410858793819453137 13726171 33 18123202461142829065 14223995 32 18119236282103858581 14251764 38 18264488571075635575 14466204 15 18334570223003054994 15238133 3 18261112985164988606 16990350 14 17905326587157713744 17868525 174 18407755933150670878 20715895 44 18342176648464338841 21033648 29 17916567831036183762 21774942 28 16773520953978941033 21792934 111 18336549417438320867 21859007 373 17751062649148385325 23559900 14 18341622489987823502 2838139 119 18412540995196846181 3117164 225 18262227919651059346 3680242 22 18333732403606004457 4144715 1 18262244442343255258 5104073 3 18188494699909601931 53794403 172 18335714887474711133 57359948 33 13470135025707921833 6371009 1 18338793421411603445 7808743 9 17189542400177291724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 17.89 3.91 1.55 22.95 0.89 -0.46 6.66 -8.61 0.65 0.48 -2.27 0.2 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.748 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 103 106 49 85 145 21 201 125 67 175 53 137 2 101 3 17 38 155 93 129 176 186 139 55 156 197 69 160 169 57 63 122 72 40 142 48 29 194 91 182 150 117 147 98 36 143 193 128 87 94 75 181 174 68 130 170 70 165 124 104 166 138 178 71 80 73 78 126 43 61 141 100 202 15 25 6 191 26 39 108 184 9 148 118 96 14 180 132 189 79 32 52 8 19 168 188 140 86 65 111 7 95 46 123 99 20 74 5 45 110 185 151 77 161 47 12 133 162 81 89 44 76 171 51 54 109 66 157 1 204 97 131 200 34 102 107 116 173 41 82 163 11 136 84 153 31 59 203 114 127 30 158 149 152 18 105 60 167 120 154 92 22 190 195 172 83 90 10 177 62 196 24 16 88 112 198 121 37 179 13 192 33 135 119 56 28 183 146 50 199 115 42 144 58 64 164 159 187 23 113 27 134 35 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.33 10 0.12 11 0.1 13 0.57 14 -0.15 15 0.43 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.3 25 -0.15 26 0.54 3 -0.57 37 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.87 52 0.37 6 -0.73 8 0.23 9 0.3 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 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 5 cation 1 5 donor 1 6 donor 6 10 11 14 16 17 18 rings 6 19 20 21 22 23 25 rings 7 1 4 7 8 9 10 11 rings 28 1 0 1 0 0 0 0 1 2