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ncbi.nlm.nih.gov 2012.11.26 10076449 9 17917717911508422164 10366900 7 18187366523865245353 10906281 52 18262530186210840352 11963148 33 18335974351029444059 12011746 2 18410573993910346802 12236239 1 18041276586946091510 12403259 415 18200860829888635481 12553582 1 18339907273776308173 12788726 201 18271806783669456617 12838862 33 18338778083486848821 13140716 1 18196923599325015475 13224815 77 18336541621470694059 13583140 156 15357705188515675505 13782708 43 16128363887698014990 1454969 45 18334013899635266077 14790565 3 18409171017622339956 15131766 46 14781264339950864094 15439362 3 18045504381165852524 15849732 13 18335140916713627942 15927050 60 17693653027972057429 1601671 61 18338230475625996728 16945 1 18337378405574911033 17349148 13 18261103063663732915 17492 89 18120646938664257155 18608769 82 18338237171406768755 18681886 176 18409164445789412744 20028762 73 18059849623674131543 20105231 36 18271815639639644655 21033648 29 15625647311602583955 21150785 3 18040436598680441636 21267235 1 18343304786228503621 21521721 280 18342741857797495928 23559900 14 17417800811680483216 3178227 256 18410019865962261131 335352 9 18413105083211086583 34797466 226 17418092148709395624 350125 39 18411415116279633901 4093350 32 16845573158476535568 4098825 35 16128383648705217922 4325135 7 17967249802407058327 484989 97 18191312778466721579 5104073 3 18196640818546261851 57527306 92 16877661288552004428 58260988 647 16486707874707643958 59755656 215 18202846543324490847 59755656 520 13183013021733380469 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 596.88 15.25 2.39 1.46 1.52 0.1 -0.29 -0.8 6.64 -0.6 -0.2 1.1 -0.11 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1267.804 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 329 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 5 4 7 3 2 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.68 10 0.06 12 0.28 13 0.28 18 0.06 19 0.45 2 -0.68 20 0.45 21 0.06 22 0.28 27 0.28 28 0.66 29 0.28 3 -0.43 30 0.06 4 -0.57 5 -0.57 58 0.4 59 0.4 6 -0.56 7 -0.57 8 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 15 25 26 hydrophobe 6 8 9 10 11 13 16 rings 6 9 11 15 17 22 23 rings 8 8 10 12 14 18 19 20 21 rings 31 9 9 0 0 0 0 0 1 4