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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 16128380341623189476 10677351 27 16226057660468376147 10951579 204 18187660063173326364 11007060 377 17916572280284484487 12422481 6 16806707500892545553 13782708 43 18341619170537214622 13811026 1 18334008402124775295 14068700 675 17678455488728556751 14856354 85 17676202498834098629 15183329 4 16056879143386745164 15320294 125 16154809393563161754 15328829 1 16128658570574587060 15799311 1 16732698350776871153 21033648 29 18410572898530006509 21223535 225 18411127043906797953 21814621 53 18343305842542571055 23522609 53 15936703561889604597 249057 25 14779540176225504646 3383291 50 17895194475632166083 504579 68 14620793816741452173 6086070 43 14404602364399448069 6691757 9 17168132481837281600 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 895.54 22.83 4.11 3.34 8.58 0.3 -0.6 -6.11 3.95 0.2 -0.06 2.33 2.44 7.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1943.276 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 495.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 15 11 13 9 19 20 14 22 21 4 18 12 7 6 17 2 10 16 1 8 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.2 11 0.37 12 -0.15 13 0.32 14 -0.14 15 -0.15 16 -0.14 18 -0.15 19 0.14 2 -0.04 20 0.3 21 -0.14 22 0.14 23 -0.29 24 -0.29 25 -0.14 26 -0.15 27 0.35 3 0.28 31 -0.15 32 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.04 41 -0.15 42 -0.15 53 0.15 54 0.15 57 0.15 6 -0.14 62 0.15 63 0.15 64 0.15 65 0.15 7 0.1 75 0.15 76 0.15 79 0.15 80 0.15 81 0.15 82 0.15 9 0.28 90 0.15 91 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 cation 3 10 28 29 hydrophobe 3 30 39 40 hydrophobe 3 38 43 44 hydrophobe 5 1 3 4 6 7 rings 5 14 19 21 22 26 rings 5 2 10 13 16 20 rings 5 9 23 24 35 36 rings 6 16 20 34 37 41 42 rings 6 6 7 15 18 31 32 rings 44 1 0 1 2 0 2 0 1 1