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ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265897050916394379 10074138 170 17686868671750794584 10319926 262 17834936600561999242 10411042 1 18339366249425529535 1100329 8 18266746792541174857 11056379 131 17906182750174508374 11059845 2 16964615869498502794 11062273 19 18267020750813245925 11135926 11 17474944806874528479 11297010 23 18194949967416335197 11578080 2 17386826413705932773 12342043 65 17701823177093695766 12788726 201 17972326113931711922 131258 43 18057349265591778326 13540713 5 18058175110825832719 13690498 29 17913780410262513830 13785724 45 18340495477810642081 138480 1 18410857685174812060 14028597 1 17340719639583918681 140371 6 18341618071030399703 14508225 48 18268987601327483901 14790565 3 17401767922081929589 15684970 41 18264232307731864378 15775530 1 17971164110593323389 15927050 60 17547293767081765580 15961568 22 18410570687603063488 15968369 26 18119249712497624676 16087824 20 17906178344203415101 17138139 8 12205304115351310624 1813 80 18411135801286422946 19611394 137 18043817692032341202 1979834 28 18200581605748646714 20028762 73 16901317551305839071 20101258 96 18266474104465768920 20600515 1 18199761258088735757 21033648 29 17331957223875596704 21033650 10 17615725867720469398 21133410 221 17263507269517619032 21133665 82 17760938742316448276 21796203 349 17903400061916325779 23366157 5 18116715312383605277 23559900 14 18410572924864624587 24771750 20 17973737066401827316 283562 15 17546727054373742997 3103668 31 17975133137522632277 4017518 198 17836652195136077292 4409770 3 17758963623483003109 508706 21 17765139576459663060 5104073 3 18264500653895254643 5385378 56 18195537119578910537 613672 6 18337939113223607703 6673363 416 18267328499386808246 6700243 42 17483992310033174222 7399639 24 18129080266069237682 7808743 9 17472147176988487988 9777508 108 17691401906763166072 9981440 41 17616532204468371217 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 568.88 10.93 7.87 1.25 3.68 13.75 -0.43 -15.82 -0.93 -4.04 1.45 -1.93 -1 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1238.223 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 19 34 44 7 38 13 20 39 22 29 6 14 28 3 17 10 41 2 23 35 25 16 15 33 45 4 12 8 11 18 36 32 5 24 37 9 30 31 40 27 43 26 21 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.18 10 0.31 11 0.41 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.62 17 0.1 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.16 23 0.18 24 0.18 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.16 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 45 0.15 5 -0.6 6 -0.62 7 -0.62 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 3 5 7 11 cation 3 6 7 16 cation 6 17 19 20 23 24 25 rings 6 6 7 9 10 11 16 rings 6 8 18 21 22 26 29 rings 6 9 10 12 13 14 15 rings 29 0 0 0 0 0 0 0 1 3