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17969518167767297315 10290309 65 18341066176655751054 10940486 97 18046915054858329460 11297750 10 17755059387174883883 11763715 3 16964088648586433420 12422481 6 17967532385322021820 13540713 4 18187940426428292225 14508225 48 17619348702023461607 14866123 147 17623867012046437002 15230672 131 18410298043458947620 15439362 3 18193554472249116165 15775530 1 18262531303767565891 16628084 112 18123747814594113278 16988056 13 17903341620597379557 20771845 165 18115305566610312949 20775438 99 18265029398755439167 21033648 29 18199177567480845408 23559900 14 18193274092593606291 23569943 247 14187088088729281428 24771750 20 18336838514973952399 38695281 34 18410855473609429104 4015057 19 17832717777063600219 4017518 198 18411981356726448844 4409770 3 18121493828693840717 44802255 64 18264497354759114004 46194498 28 18046329857068896597 5080951 261 17487051416978346452 5085150 59 18339630226874242416 6669772 16 18412825763685784685 9981440 41 18409166653713833249 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 11.86 8.5 1.62 0.82 16.03 -0.2 -18.49 3.72 7.46 4.25 -1.99 -0.3 3.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1397.339 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 31 34 10 28 23 24 29 30 35 9 20 7 6 18 27 25 33 5 12 19 17 26 32 8 22 15 16 21 3 11 14 13 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.19 17 0.3 18 0.3 19 -0.2 2 -0.68 20 -0.2 22 0.16 23 0.57 24 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 53 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 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 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 21 24 rings 6 21 24 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings 34 1 0 1 0 0 0 0 1 2