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1 29 25 33 32 69 31 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 70 71 72 4.2484 -8.6311 -9.9982 -9.8395 -7.602 -9.032 -7.808 -8.9266 -8.0889 -6.3868 -6.8848 -5.1677 -3.8948 -3.9498 -2.762 -1.4036 6.3333 5.6448 7.3612 7.965 5.8937 6.3451 7.8098 7.5163 -0.346 6.4872 8.9994 8.8389 1.0612 9.4328 3.44 1.9791 1.3657 -10.632 -10.5417 -9.3492 -10.8243 -8.7317 -9.6763 -9.7718 -8.0787 -9.182 -8.8282 -7.8287 -7.186 -6.5053 -7.4744 -6.2434 -6.2747 -5.0624 -4.3876 -4.5554 -2.9726 -2.8425 5.6624 -1.2555 5.1096 6.3307 7.3916 5.8452 7.4084 7.9666 -0.5314 6.1531 9.478 9.1806 10.2347 3.8028 1.6722 1.0427 2.4245 0.8479 1.8571 -1.0647 -0.3763 0.9846 -0.0763 1.9054 1.2647 -2.2466 -1.6333 -0.6758 2.2952 -0.1442 -0.6805 -1.9609 -0.0021 -0.3409 0.7507 1.5935 -0.1344 -0.8949 0.9005 2.9353 -0.2897 -0.74 0.4153 0.1523 -1.7883 -1.1817 0.1634 -1.9296 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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10663819663826842112 10162869 55 16773798104503696096 10666366 153 18410296912769543448 10669705 176 18410855478241798651 10677351 14 18129948991808064876 11181472 205 15502643863276689137 11534866 41 16415478234732986438 12013929 112 17967817123951605663 12082328 90 16917354719366896553 12089408 11 17561088024946713393 12522641 33 16153705401593484155 12539765 74 15357694193182912994 13947947 73 18201720669520066824 14040221 8 17531250513800876454 14537116 161 16008752429450564390 14617042 71 12973899143140882926 15065858 18 17917707994444532890 15247644 1 16988844977393197318 15289351 153 18410286995769412865 15392192 104 11384117436723831676 15461852 350 17458627865571256395 15510794 2 17917990581279878296 15554971 5 17489595575442931953 1754908 1 9727640501215599285 1754911 235 15936129677023286463 17686467 74 11095880471913043971 20105231 36 17561080363680105423 2026 5 17274554126311630662 212700 22 17060621096533308303 21362267 313 13686037366114785411 21792961 116 17988925566326395643 21895431 317 18060420187871456014 22149856 69 8574716793517486584 3418910 222 8430321255008639702 3711267 37 15357705192472877693 42767 2 18334295361954038494 437795 160 14045744820420060163 4625314 4 18272649099834033681 474113 269 18340771443246547930 6081469 158 18272932734731330137 6201320 82 17605542260360631557 6438161 24 16774080678390478938 9937071 3 17132120147454771991 9953998 17 10809343352558436265 9962374 69 12895058631610715265 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.14 45.7 2.25 1.9 26.76 0.57 1.14 -8.43 15.33 0.18 -0.39 -2.83 -0.44 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.313 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 70 200 100 56 174 123 184 188 159 114 118 75 19 78 170 179 131 180 104 151 53 1 12 8 76 191 64 147 148 49 125 29 14 22 140 171 42 116 62 196 31 48 80 66 45 79 142 135 128 166 169 94 146 161 60 26 4 197 30 32 102 203 120 6 156 7 168 193 46 18 93 143 152 68 20 204 25 195 163 167 37 149 3 124 109 50 23 153 71 185 86 15 137 55 27 138 28 130 11 155 176 190 101 154 115 91 13 121 181 133 113 41 2 40 54 111 175 129 16 194 38 126 72 84 51 105 165 145 43 10 198 36 136 107 99 162 103 85 108 87 110 127 98 112 61 17 119 164 90 199 95 34 182 150 73 83 57 192 24 67 134 158 35 132 69 63 122 77 47 88 201 177 9 82 178 92 39 202 157 89 117 44 81 141 58 160 59 33 173 97 74 96 139 21 172 65 52 189 144 183 106 186 187 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.7 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.14 18 0.39 2 0.14 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 30 -0.15 31 0.38 32 -0.14 33 0.14 46 0.15 5 -0.14 50 0.15 54 0.15 56 0.15 57 0.15 6 0.14 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.06 69 0.15 7 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 14 hydrophobe 1 33 hydrophobe 3 2 8 9 hydrophobe 6 17 19 20 21 24 26 rings 6 19 20 23 27 28 30 rings 6 2 3 4 5 6 7 rings 33 1 0 1 4 4 0 0 1 1