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21796203 349 17760133619660753938 21927370 108 18191881028209475746 22393880 68 17915465107005075917 23366157 5 18261689141430818413 23559900 14 18338783573241199011 25147074 1 18201730582847125225 3383291 50 18124046878194409276 3504750 166 17615395970982042786 404807 78 17106772260266484635 44802255 64 17173508144937251900 469060 322 17906471929926682370 474144 1 18200587133108325599 484989 97 17333095724815312255 5265222 85 15962336175884364046 6058803 2 18271259274134475009 6673363 416 18193856847560076318 6679774 75 17902208338115853218 6700243 42 17483704229444527310 70251023 43 18409439302960265075 81228 2 17762896567679330109 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.83 10.48 6.91 1.74 7.5 2.17 -0.11 -13.44 1.2 -10.89 0.84 0.57 -0.04 -4.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1391.188 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 349.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2010.09.21 1 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.68 11 0.28 12 -0.28 15 -0.14 16 0.14 17 -0.14 18 -0.14 19 -0.2 2 -0.57 20 0.14 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 0.49 26 -0.2 27 -0.15 28 -0.15 29 0.1 3 -0.84 30 0.2 31 0.37 32 0.37 49 0.4 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 7 0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 30 hydrophobe 5 4 5 7 9 10 rings 6 15 18 20 21 22 25 rings 6 17 23 24 27 28 29 rings 6 4 5 6 8 11 12 rings 6 6 12 13 15 16 18 rings 32 5 5 0 0 0 0 0 1 21