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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 -4.6617 -2.4945 3.9959 0.6196 -2.3931 2.4329 -2.2518 4.7544 0.0197 -1.0535 -0.6108 1.2482 0.4579 -3.0302 -1.9785 2.0364 1.3051 -0.0407 -1.0905 -3.69 -3.0035 1.2587 3.744 -0.9019 -4.3638 1.4625 0.3967 -4.8922 6.1539 -6.2371 6.7217 -0.5137 6.5998 -1.1768 -0.7375 1.939 0.9304 -0.4158 1.0539 -3.7883 1.4285 2.8789 1.6531 0.7201 -3.1743 -4.2054 -2.968 2.1088 -1.7741 -5.0543 -4.2755 2.4677 -5.0732 4.5541 -4.9965 -4.1787 6.6877 6.2848 -6.9943 -6.1634 -6.5793 6.2059 7.7786 -0.1533 -1.2355 -0.9722 7.0906 5.5528 7.0767 -1.0595 3.6823 2.6876 -6.0413 1.4514 2.264 -2.2439 2.1728 0.6486 1.6067 -0.7299 0.6132 1.1749 0.1168 -0.919 1.9233 2.4479 -2.0056 -2.9304 -0.0341 2.56 -2.4752 2.3969 -4.29 2.3367 -3.8317 -4.7256 3.6265 2.2656 3.4493 0.9347 -6.9069 -0.1662 1.3852 2.6515 -0.1835 0.3764 1.3501 0.4033 -0.0096 2.7515 1.8313 2.6996 3.3025 -2.6564 0.8886 -0.2849 -1.8003 -4.9319 1.9738 1.5828 -4.1816 -1.1356 1.9029 4.3902 4.0221 2.607 3.0263 3.0934 2.7268 4.4022 0.6152 1.0696 -7.9143 -6.639 -6.9551 0.1233 -0.4 -1.0822 1.9343 -0.1502 -1.6042 -0.8586 0.5042 0.0554 0.2288 0.4974 0.4757 1.1073 0.3215 1.4307 -0.9217 0.6452 0.4166 1.4272 -0.8584 -0.0067 -0.0363 2.0156 -0.0907 -0.3011 -0.4298 -0.3133 -0.7034 -0.5811 -0.5822 -1.3059 0.1458 -1.9969 -0.3327 -0.844 0.7112 2.1759 1.0519 1.1388 2.4541 -1.5616 -1.4279 -0.1336 1.8082 2.1105 -1.8652 -0.5028 0.2503 2.303 2.8006 -0.3248 -0.3121 0.065 -1.4933 -0.8029 2.812 1.4494 -0.525 -2.0398 1.0393 -0.6314 -1.2912 -2.8159 -2.4126 -1.246 -0.5896 -1.0772 -1.623 0.1496 1.6459 0.9283 0.3481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454EEB200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.3073 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18340782455289935702 11763715 3 17324378779134067004 12160290 23 17700118096055550283 12422481 6 18040716940155219932 13140716 1 18198366068323586867 13540713 4 18043544820001341241 14866123 147 17983588690507955226 14955137 171 17114407848587175345 15042514 8 17979643655634934338 15230672 131 18410015421694450310 15250474 111 18049443944718308164 15361156 5 17827649363952480376 15439362 3 17977100167803322133 15775530 1 18191037703381198137 16628084 112 18267297806227138454 16728300 4 18040708173778452802 16988056 13 17542490653157034773 20771845 38 18343033193613521506 21033648 29 18270669965476823712 23559900 14 17976538317703523521 23569943 247 14259698719988709644 24771750 20 18264220127071925591 255183 313 17982474855559314755 38695281 34 18410572856155444080 4017518 198 18339641140929441286 4409770 3 18265044928634234621 46194498 28 17901651680353421205 5080951 261 17702938283029610284 5085150 59 18339065034863425064 508706 21 18127988601309476846 5265222 85 18265065794097477492 532947 4 18196657298282859468 6669772 16 18340767027160195261 7970288 3 17188409911996676542 9961470 85 18343014460015903050 9981440 41 18408604756022235033 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 635.72 11.45 8.39 1.43 9.11 17.51 -0.23 -17.48 1.86 -0.62 4.23 -1.44 -0.61 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1342.407 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 10 19 45 43 28 33 39 42 17 29 5 3 6 18 22 32 44 41 24 31 37 14 12 46 38 35 20 21 34 40 11 47 8 25 36 13 48 30 49 27 26 16 4 15 7 23 2 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.68 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.69 24 -0.15 25 0.06 26 -0.15 27 0.08 29 0.3 3 -0.57 32 0.28 4 -0.36 45 0.27 48 0.15 49 0.15 5 -0.66 52 0.15 53 0.4 54 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 18 19 rings 6 18 19 22 24 26 27 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 33 1 0 1 0 0 0 0 1 2