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10556698 54 17174853634005965037 10622 236 17558518436772982431 10985338 1 17538519522374296847 11135609 149 18051665812319540639 11386260 185 18192971761741672853 11763715 3 17977972101591965663 12202916 173 18260816090881516466 12342043 65 17680184913071404003 12608794 3 17905572800473302364 12788726 201 17253435596060384403 13540713 4 17408219393344020530 13690498 29 17332835758566101406 13911987 19 18263667163487205750 140371 6 18408048407101290441 14294032 229 17400085660997130945 14659021 117 17758963619093265898 14790565 3 18049441748972278621 15420108 30 17758385658324187700 15444296 8 17765714616187127423 15775530 1 17835787617860261256 15878777 1 16988022517120482561 15950262 2 15143245561603228894 16090146 7 17983881118278602872 17539 30 17545041502720814455 19315958 150 18193294082242678739 19319366 153 18058723749246434911 20642791 105 17910379920875514930 20775438 99 17472372649222573125 21033648 144 17898859221292364369 21133410 171 17104212146151785355 23559900 14 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Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 0.05 2 -0.68 20 0.58 21 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 47 0.27 5 -0.66 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 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 4 19 22 23 24 rings 5 7 13 16 18 21 rings 6 18 21 27 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 34 1 0 1 0 0 0 0 1 2