59949253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 8 8 8 10 11 12 12 12 7 11 9 23 9 10 11 6 8 9 13 7 14 15 10 16 17 18 19 12 20 21 22 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 8 9 13 1 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 -1.372 1.9225 2.5527 -2.6353 1.9162 0.8452 -0.561 3.2285 2.1655 -1.3863 -2.7386 -3.9372 1.5573 0.8826 1.0604 3.6324 3.0788 3.9841 -1.1251 -3.7016 -4.3466 -4.7206 2.0904 0.7132 1.4351 1.4836 -0.8216 -0.646 -0.9947 -0.6825 -1.3957 0.8538 -1.3724 0.2804 1.1468 -0.9206 -2.0737 -0.5031 -1.1771 -2.4773 -1.1004 -2.2906 2.1561 1.2158 0.7417 2.4013 -0.9547 1.3998 -0.7799 0.6979 0.2232 -0.8233 -0.3755 -0.0177 0.1957 0.4876 -0.0113 -0.0418 1.2238 -1.0269 -1.7809 -1.0122 0.0611 0.7182 0.9966 0.3107 -1.0548 0.6071 1.3793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392C0C500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18340484452893259586 10608611 8 18408884048838788069 10857977 72 17895197744223103159 12162725 195 18201720609426745881 124424 183 18338515227362366090 12696612 119 18187084004863451916 12897270 3 10159691413158690482 12932764 1 18059298784905439855 13922767 16 18270394992889635482 14252887 29 8934703557302348773 14325111 11 18408887343252589031 15219456 202 18408888446769137630 15775835 57 18060133284208296828 16945 1 17968926496729159127 18175812 5 18335143076934640359 18186145 218 18336259038461051453 18511873 20 18338232661453412914 19973954 147 18335139799563233556 20201158 50 18341613651029160175 20528008 55 18334010588727105743 20645464 45 18408608028765948999 21028194 46 18343862212569087175 21501502 16 18410290354175348895 3248919 1 18114732849694674087 369184 2 18334574659498419967 5084963 1 18335137579091534670 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 234.08 5.84 1.64 0.99 1.92 0.17 -0.05 1.01 -0.47 -0.64 -0.12 -0.16 0.19 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 457.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 143.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 3 7 17 12 19 16 8 20 4 21 6 9 11 5 10 18 15 1 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.08 10 0.08 11 0.2 12 0.18 19 0.15 2 -0.65 23 0.5 3 -0.57 4 -0.57 5 0.06 6 0.18 7 -0.14 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 2 3 9 anion 5 1 4 7 10 11 rings 12 1 1 0 0 0 0 0 1 1