25093352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 17 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24 15 16 23 24 13 14 15 10 16 34 16 18 38 11 12 25 13 26 27 14 28 29 30 31 32 33 17 35 36 37 19 20 21 39 22 40 23 41 23 42 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -7.7181 -6.0817 -6.9407 7.6095 0.5043 -5.6762 5.4893 1.9788 -0.2305 3.1595 3.8351 4.1435 4.5627 4.873 6.8504 0.7141 7.4009 -1.6148 -2.4122 -2.1825 -3.7771 -3.5474 -4.3448 -6.595 2.8318 3.1042 4.5676 4.8896 3.6261 5.0735 3.8486 4.1792 5.6254 2.0804 6.8944 7.2897 8.4673 0.1099 -1.982 -1.6317 -4.3852 -3.9853 0.4406 -0.1952 -1.5941 -1.1475 1.9463 0.1612 -0.4831 0.2192 -0.2822 1.0395 1.273 0.4317 0.0272 -0.7887 -0.7176 0.7449 -0.4149 -0.1695 -1.3131 1.0854 -1.202 1.1966 0.0529 -0.3107 2.0114 1.6011 2.0833 1.1937 0.1572 0.2666 -0.775 -1.6224 -1.1276 -0.7902 -1.0225 0.6491 -0.6595 -1.2284 -2.297 2.0151 -2.1016 2.1762 -0.0685 -1.37 0.1097 -0.5443 -0.135 0.8525 0.1352 -0.5676 -0.2041 -0.711 0.645 -1.7184 1.1524 -1.1568 0.3281 -0.2847 1.699 0.0629 0.1065 0.2841 0.3711 0.5487 0.5921 -0.1268 -1.1002 1.3935 0.5349 -1.979 -2.6452 2.0867 1.3731 -0.9999 -1.8762 -0.6044 2.4535 1.9237 1.7251 -0.3553 -0.0622 0.267 0.4094 0.7204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017EE4E800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.7535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.574 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16558746828402519922 10162869 55 15625925556801317321 10299344 5 16153426138471883626 106641 1 15123504830921981535 11315181 36 18335708256060510281 11638347 137 16486979475290803326 11724838 91 14045734933188994996 12166972 35 18410577305183147065 12236239 1 17894916260698623485 12516196 113 16917071053228539800 12592606 108 18113054956354465971 12916748 109 10087649190650206132 13073987 5 15769507425696950642 13177829 20 15554443015786418798 13533116 47 15625956304677424798 13668630 136 16805046215947803530 13685833 64 18409730660302769712 13862211 1 18410578400831635509 13914758 101 17967811609698738101 14123256 10 9223229646215598146 14251752 14 17385721387440329317 14251764 18 17917992793536292688 14251764 46 17418093213354551475 14461889 52 14117514372148942348 14933364 13 13551191091183725271 15183329 4 15502088644417284069 15188451 53 18410572869061600912 16120349 18 18114746040589468444 17857418 61 18333450941408564010 18006028 8 18410855456171187940 19489759 90 18273217487020899145 20157964 124 14692574312832689124 21130935 74 17131562643282589927 21150785 3 12757153480312170874 21267235 1 18335145292789488409 220451 1 11818990807673401553 22224240 67 16630522934273075606 23198884 109 14490190505742326149 23402539 116 18202285806165294069 23559900 14 18265614462862555425 28498 318 17822007588383233895 29717793 49 17312825974648831414 3004659 81 17676206888116731428 3383291 50 18341054103207490931 34797466 226 11458427925391029490 351380 3 17676204663613608434 4340502 62 15554449591734907292 445580 37 11963380830791054607 5104073 3 18269568297616280633 559249 180 18260265222639033593 59682541 35 16056872563755167826 59755656 215 18113335284479865474 59755656 520 17023182764906000907 6138700 20 18407761439451712323 6438161 24 15791722002492179696 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.54 22.77 1.35 1.18 2.96 0.13 0.08 -7.28 -2.14 0.21 -0.02 -1.72 0 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 914.482 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 248.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 88 65 69 90 79 16 30 89 77 61 9 73 12 29 37 86 21 49 14 71 41 57 53 84 52 82 11 51 24 35 10 36 34 15 76 83 28 26 46 38 67 81 43 42 19 74 50 48 94 64 66 6 60 23 32 40 95 7 93 63 13 91 80 72 25 68 20 59 92 31 4 75 5 55 17 56 27 78 85 3 18 45 62 22 54 87 39 70 2 58 8 33 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.34 10 0.3 13 0.3 14 0.3 15 0.57 16 0.69 17 0.06 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 1.3 3 -0.34 34 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.66 8 -0.73 9 -0.55 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 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 18 19 20 21 22 23 rings 6 7 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 3