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Software 2019.06.18 75.2406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.976 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17677609762423549133 11796584 16 18186794764569948320 12166972 35 17822018622597108652 12236239 1 17275098449239502861 12342043 65 18117004484321441179 12422481 6 17275111591449058558 12596602 18 14117507741279053942 12616971 3 16702305667304301490 12623949 98 17902811982663298643 13103583 49 15698277815533518696 13540713 4 18189885586846897709 13544653 18 17989485217085978976 13673619 4 17968386744664094211 13782708 43 18114747148073754763 14341114 328 14836402553695145032 14528608 73 11458419154550534482 14840074 17 17632292367864853382 14950920 106 15697707203253030939 14955137 171 18341056301987256849 15081414 286 18341330106332329096 15183329 4 16298385730377626742 15788980 27 18272083911580204533 17349148 13 17917716832922868344 17492 89 18126840736576073639 17980427 23 13542459891038761897 1813 80 18060148642985435100 18927931 339 18343304734409282493 193927 3 18410858775885391800 21033650 10 17313667036303683068 21150785 3 16515410698301040582 21682296 61 18342178881958472647 22393880 68 18114450219735777169 2303208 19 18409451396881009626 23402539 116 18272083860135691924 23522609 53 17843154513597587376 23559900 14 18411693297227743592 23569914 152 16831759675399040500 24771750 20 17611478819211313940 25122255 55 18410860987836039651 2838139 119 13551192182522214974 3004659 81 18113901555233875108 46194498 28 17823136890278975372 465052 167 18202850942209440582 5104073 3 17774155696429927114 59755656 215 18336823070213565775 7918774 8 18410583889546690754 7970288 3 18411984663118803230 8863177 126 18044103564506839051 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 527.84 15.66 2.69 1.54 7.66 0.84 -0.19 -11.82 -0.23 -0.55 0.14 -1.36 -0.55 2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1184.786 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 277.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 81 67 76 16 13 75 61 73 51 12 15 69 58 48 74 39 79 24 42 90 25 35 33 37 89 49 64 47 22 27 38 70 26 68 88 43 20 40 41 83 17 34 60 63 9 57 66 65 55 71 28 59 11 46 80 23 87 30 62 86 92 84 50 8 2 31 82 77 54 21 53 32 7 85 14 44 3 78 4 6 91 36 29 52 19 72 56 10 45 18 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.56 10 0.28 11 0.28 12 0.54 13 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.31 2 -0.68 21 0.47 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.3 3 -0.68 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.27 47 0.15 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 8 21 cation 5 1 10 11 12 13 rings 5 5 6 16 17 18 rings 5 9 24 25 27 28 rings 6 20 22 23 24 25 26 rings 6 7 8 16 18 19 21 rings 28 4 1 3 0 0 0 0 1 6