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ncbi.nlm.nih.gov 2012.11.26 10369192 42 12757150181877748832 10483366 6 18334857203879556098 11017883 126 17385729067828986418 11146851 88 18412826876688611574 12202916 173 18202285792858613862 13150687 139 18410289246975944615 13811026 1 18273496783926860142 14040221 8 17531242807875771172 14117953 113 18334575737687925836 15230672 131 18187079551135522450 15289351 153 18272646832323858497 15320295 40 17846498115060516104 15347590 135 12679466361244890380 15351339 4 18335701573170727522 15530120 55 16880782901005906710 1577012 14 11891336482553859800 15890870 6 18334294254195984690 1754911 235 14201400486482507453 18603816 31 18130779088241663518 19315958 150 18267865167169748280 19841028 212 18343299301814054656 20105231 36 18260834839199473939 2026 5 18130788915068989790 20505436 4 11314313867145702984 21133410 230 17532962552174514763 21895431 317 18202561752870710319 23569917 315 18264773328537014835 23576562 1 16806459183174370333 24893992 56 18335702775824996555 249057 3 18260550026569060424 3383291 50 18131917057133675614 439807 62 18333732421329036516 45266715 3 18340775853313350358 4874694 18 18339920545737754872 5265222 85 18188777270066387285 6081469 158 18260266347952198596 6695519 79 16833486458870113288 9937071 3 17704072888977404717 9962374 69 17489577996426891932 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 832.32 34.04 3.5 1.77 5.87 0.63 0.2 12.97 15.7 0.76 -1.56 1.8 0.47 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1870.795 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 9 36 14 5 41 55 20 18 39 8 30 50 31 47 23 33 12 52 19 43 49 15 54 48 51 11 45 24 34 40 26 38 25 2 17 22 42 29 21 44 3 13 28 10 53 46 37 27 32 4 7 35 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.34 10 0.3 13 0.27 14 0.27 15 0.41 16 0.12 17 0.69 18 0.12 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.31 3 -0.34 30 0.31 31 0.31 32 0.31 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 1.16 43 -0.15 5 -0.81 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 8 -0.62 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 1 9 acceptor 5 6 7 16 17 18 rings 6 16 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 31 32 34 35 36 39 rings 6 33 37 38 40 41 43 rings 6 5 10 11 12 13 14 rings 6 8 9 29 30 31 32 rings 43 0 0 0 0 0 0 0 1 2