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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.8325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894909663597520121 10050765 1 18266178319133450541 10165383 225 18334580179270133980 10319688 140 18339360756268223002 10411042 1 17978227154985652470 10595046 47 18342459193241704497 10835480 77 18334011684281668573 10952577 141 17607264322865443820 11135926 11 18338505417635814255 11181472 205 18057893438243898169 11475781 23 16733253548915476805 12144603 126 18059861654451974929 12597179 24 18188212099820466434 12730499 353 18408325484336931330 13533116 47 18341891853609946067 1361 2 18409729594845172056 13955234 65 18410006599024808306 14114211 68 18335998531847093500 14118638 360 18343023259807839201 14400156 413 18337378367121841709 14415360 78 18052808428266414304 14675020 138 18271227418546618480 15183329 4 17489870458109254625 15276724 80 18339923711123494093 15328684 2 17346045451014100187 15347591 1 18267023865445419369 15419008 91 17676476226080483957 1577012 14 17846783980047723913 15890870 6 18337956805064623844 15927050 60 18270114750717057183 16991971 28 18125164827875045198 18365409 1 18196655322223968327 19315958 150 18335707135691165971 19319366 153 18343577456369523638 19427546 62 18336546114080663382 1979834 28 18113621200785005236 20157964 124 18409449180656519336 20505436 4 18059854012613074374 21049683 118 18194098932710285168 21049683 271 18116722820756949310 21344244 78 18056744456697030266 21703447 108 18115861897981291563 21772528 278 18268145534023356550 21781055 127 16056332630711028407 21792964 463 18267329584896149985 23522609 53 17702964564794571945 23845131 108 18335421326634050570 255183 451 17914059699021593374 27425 322 18199471146339358972 3178227 256 18408880708129906362 335352 9 18412270537254426436 4073 2 18335142029311052563 4093350 32 18333729109202447585 4149490 64 18261110773067375771 437795 51 18409169930678505539 4403749 210 18048320238954510064 44880568 143 17240765035322341965 4516262 110 18412537743110648340 5912855 24 18200583817694721359 6025842 7 18411136909873483278 6697151 62 17612841852161003863 9962374 69 18338503149830628871 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 610.77 23.04 4.68 1.03 44.04 5.23 -0.03 -13.74 -1.32 -13.96 0.53 1.51 -0.3 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1374.165 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 6 99 54 60 42 94 15 30 95 40 100 90 102 8 75 71 66 39 89 93 101 21 18 74 72 45 80 103 32 19 67 28 96 82 16 36 91 29 86 64 85 76 35 53 73 4 7 26 51 106 50 65 79 24 10 81 20 92 57 44 27 14 25 62 52 105 70 88 97 3 48 49 37 84 23 38 63 87 2 33 61 104 68 56 41 83 22 55 9 11 5 31 98 77 47 58 78 69 46 34 17 13 59 43 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.19 10 0.31 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.87 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 -0.15 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 0.51 7 0.41 9 -0.14 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 9 1 2 donor 1 5 acceptor 3 2 3 7 cation 3 3 4 14 cation 6 19 23 24 27 28 29 rings 6 3 4 7 8 10 14 rings 6 5 20 25 26 30 31 rings 6 8 10 15 18 21 22 rings 6 9 11 12 13 16 17 rings 31 0 0 0 0 0 0 0 1 3