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2019.06.18 113.8947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17826226303072746504 10675989 125 17113543069669883581 1100329 8 18410296951319078817 11115154 58 17412704614758489447 11421498 54 17618505823497859931 11578080 2 17058905901718262162 11763715 3 17197963477628734078 12058002 1 18130781253063508175 12156800 1 18125188084425848239 12160290 23 17840262762838990238 12440605 4 18048050841246416473 12788726 201 18200856466265679131 133893 2 17388534088883082348 13636023 51 17334779674313083321 13757389 114 18341625767385162092 140371 6 18266733765272701214 14840074 17 18337114458012140980 17980427 23 18339933593621299977 18365409 1 18131061629140318749 19319366 153 17822588109754836138 20642791 239 17898258771309224551 20739085 24 18050026401427277105 20764821 26 18041557070223882620 21033648 29 18129370510514794040 21927370 108 18114452474710146490 22121540 332 14831961613367275619 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18 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 16 0.5 17 0.57 18 0.36 19 0.57 2 -0.57 21 -0.14 22 0.48 23 0.06 24 0.57 25 -0.14 26 -0.15 27 -0.04 28 -0.15 29 -0.15 3 -0.28 30 -0.14 31 0.14 32 -0.15 33 0.14 34 -0.15 35 -0.01 38 0.37 4 -0.57 5 -0.73 6 -0.66 62 0.37 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.73 73 0.15 74 0.15 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 8 11 12 hydrophobe 4 9 13 14 15 hydrophobe 5 3 27 32 34 35 rings 5 7 18 20 23 24 rings 6 21 25 26 28 29 30 rings 35 2 2 0 0 0 0 0 1 6