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0.2798 -0.8973 -0.0491 -0.638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446F3F800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 133.6799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11227688 84 17339011728902512134 11421498 54 16486387998206650990 11828422 8 15215300948022659374 11828532 37 17023753458769339723 12422481 6 18334571395365401690 12788726 201 17603880978549786876 13726171 33 16011040512441227607 14068700 675 17630054745480502158 14117953 113 18411703201353301790 14295345 954 18058172717573870468 14725015 67 18117275848370916087 14747282 305 15794524511059037720 15183329 4 17894352172826814689 15238133 3 16732989729769032971 15274700 34 17973737062940744795 15324884 4 18121251850211063018 15444296 9 18334285449000643044 15840311 113 18057062224601111729 17809404 112 18270695254370453059 19315092 285 17059782083452054690 19319366 153 17346872347729178254 20511986 3 17489298711672025007 20715895 44 18409447007329448819 20775438 99 17761461743833777941 23572383 38 18411145748742293715 25223398 141 15647600186722623813 4093350 32 18201434745014720107 4258327 124 15122375735992670560 4366758 6 17846771949633480962 4403749 210 17841142566057869792 513532 50 18335141973038692671 6523845 18 17989490724014754884 77296 10 17987524702065292817 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 799.47 15.33 4.1 2.67 20.68 1.69 -0.33 -2.9 3.44 -3.71 -2.33 -0.73 -0.16 3.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1730.975 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 436.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 71 58 42 47 67 17 13 64 43 16 4 3 53 7 48 10 12 44 15 24 36 66 19 61 68 74 69 14 20 65 51 40 5 50 21 30 73 32 18 39 55 45 28 52 70 49 22 46 9 27 56 6 25 41 33 31 62 29 26 54 63 8 57 23 72 59 37 11 38 34 2 35 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 41 3 3 0 0 0 0 0 1 1