71305064 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 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 17 17 17 18 18 19 19 19 20 21 21 22 22 23 24 24 24 13 38 15 16 18 45 22 48 20 23 12 16 28 15 19 32 14 20 36 21 46 47 13 15 25 17 26 16 18 27 29 30 31 33 34 22 23 35 21 24 37 39 40 41 42 43 44 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 8 13 15 25 1 1 13 1 12 17 26 1 1 14 10 18 16 27 2 1 19 9 22 23 35 1 1 21 11 24 20 37 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 -2.0462 -2.1341 0.6956 1.6041 -3.597 5.0645 -6.4276 -0.0318 -3.2397 3.1682 6.6372 -1.3526 -1.9066 2.2289 -2.2546 0.8957 -1.0045 2.09 -4.2454 4.5279 5.2944 -3.8107 -5.5264 5.3709 -1.288 -2.9059 2.5899 0.2107 -0.0372 -0.8337 -1.4618 -3.2521 3.0632 1.4106 -4.4335 2.8165 4.7963 -2.4347 -4.577 -2.8757 -5.6742 5.8626 5.9247 4.3669 0.6914 6.5787 7.1728 -3.3215 3.4034 0.4856 -0.704 -0.6279 -3.0471 0.8925 -1.6945 1.2978 -0.2053 -0.4444 -1.3722 1.2901 2.7027 0.565 0.4815 0.2872 3.5318 0.6157 -1.003 -0.1957 -1.4388 -2.4517 -0.8599 -1.5089 0.7713 2.6294 1.5381 2.0686 3.737 3.0301 4.5072 -0.1612 0.7956 1.4054 -0.5637 -1.3826 -2.3366 4.2729 -3.0333 -2.5158 0.1018 -0.6233 -2.3952 -1.5595 -0.7358 -1.4136 -2.1906 -3.9663 -0.4574 -1.6097 0.8896 -2.5058 0.7609 -0.1222 0.4232 -0.0335 0.3094 -0.0795 -0.0622 0.5414 0.7778 -0.4953 -0.3863 0.1907 1.6839 -2.0134 -0.352 0.0754 0.5089 -0.5137 0.4408 2.0289 1.5066 1.223 -0.1396 -0.6487 1.2129 2.6412 1.8841 1.3247 -2.482 -2.3482 -1.3386 0.0903 0.1254 -0.2605 -1.0368 -1.0804 0.9631 2.4479 2.357 2.4645 -2.1891 -1.0791 0.2248 0.6035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440076800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.7993 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.138 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12166972 35 17894914044290037148 12236239 1 18113620083966523781 12596602 18 18335696123205037208 12633257 1 16415473899965706894 12760667 363 18411978070665322063 12788726 201 18268732604623854885 12969540 37 17543909470006972087 13533116 47 18187930612138110324 13540713 4 17201092382857756500 13583140 156 17416384499639776282 14178342 30 18127139584484317988 14251740 79 18040714762163767739 14251752 14 17967806125220433231 14251764 30 17896325886493615835 15099037 37 18202563943103109252 17349148 13 18040157292873140602 17492 89 18270121197879238502 1813 80 18200610193141087461 19784866 240 17894354366937931047 200 152 18113617897875753217 21150785 3 17022908960782779774 21304303 282 17834936595707920885 21728266 224 18336823109058065048 22182313 1 17130998559742509268 23402539 116 18411697677550735309 23557571 272 18059583442548024780 23559900 14 18336818796742543041 3004659 81 18040149647499304083 314173 85 17988376939667036245 4409770 3 18264202527298967485 463206 1 18263641930170219899 5104073 3 18201430347295322448 5326457 24 17969491620363657978 59682541 52 14491012931465093691 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 432.9 13.73 3.23 1.56 8.07 2.12 -0.48 -11.76 3.43 -4.02 1.3 1.24 0.08 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 846.364 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 257.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 21 24 12 25 6 19 28 29 26 20 11 10 18 16 22 15 9 5 4 14 30 8 17 27 23 7 3 2 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.68 10 -0.73 11 -0.99 12 0.36 13 0.28 14 0.36 15 0.57 16 0.57 18 0.28 19 0.36 2 -0.57 20 0.57 21 0.33 22 0.28 23 0.45 28 0.37 3 -0.57 32 0.37 36 0.37 38 0.4 4 -0.68 41 0.06 45 0.4 46 0.36 47 0.36 48 0.4 5 -0.68 6 -0.57 7 -0.57 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 1 donor 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 24 5 5 0 0 0 0 0 1 16