71721505 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 8 8 8 7 7 6 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 2 -1 4 1 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 19 19 21 21 21 20 21 4 4 17 16 7 8 16 22 9 23 24 10 11 12 13 14 25 15 26 18 27 19 28 17 29 17 30 20 31 20 32 33 34 35 1 1 1 2 1 3 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 6 7 8 16 22 3 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 -4.3885 3.7077 4.0903 3.5485 1.6492 0.2441 -0.9817 1.121 -1.8826 1.7335 1.3132 -1.6625 -2.9449 2.5378 2.1176 1.0325 2.73 -2.5048 -3.7872 -3.5671 -4.1062 -0.1433 -1.5615 -0.6578 1.5989 0.8419 -0.8539 -3.1254 2.9991 2.2442 -2.2793 -4.6126 -3.1275 -4.2114 -4.8565 2.0862 3 2.5716 2.2905 -4.5668 -2.3772 -2.3089 -1.1393 -1.1477 -0.8069 -0.3353 0.0611 -1.2696 0.3293 0.801 -3.6032 1.1333 1.1477 -0.1831 1.0256 3.2918 -2.4503 -3.2385 -2.2982 -1.4215 -0.5806 0.17 -2.2051 0.5573 1.404 2.0552 -0.2838 3.7002 3.1563 4.0289 0.3491 1.0236 -1.0952 0.0011 -0.0969 0.3486 -0.6032 0.2569 -0.3515 -0.9514 1.3806 -1.012 0.5443 -1.0363 1.2958 0.0979 0.0873 -0.7769 0.7794 0.1189 -0.3601 1.3748 -0.509 -1.6535 -1.8374 2.3285 -1.7286 1.0671 -1.9938 2.1913 -1.3265 1.4788 -0.0859 -1.4418 -0.0558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446622100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.8772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18198924658589108499 10498660 4 18339073891249493669 11578080 2 14138146592107759078 12173636 292 18267018538767678503 12788726 201 17396136202635304122 128993 33 18343019986741371053 13134695 92 17834667206447076807 13140716 1 18335695027271075154 13878862 14 17901371313494214077 13965767 371 18041831822843448044 14123255 52 18411136948185297469 14713325 29 17761783162533867646 15475509 84 14660495631670240697 18785283 64 18263928747821982875 20510252 161 18197500842560378227 20671657 1 18267022756684337679 21041028 32 17546725958787447183 21524375 3 18200871889176455294 21860390 5 17480574954636800717 21864079 5 18410852166162857757 23175994 123 17691689978847008335 23402539 116 17621310668828412774 23419403 2 13633750013473470862 23557571 272 17474959100250661558 23559900 14 18120370948471072347 345986 75 16091212188870981971 350125 39 18410293631204273283 458136 41 18339654394359973803 57359948 33 12390070451940519465 6442390 28 18267599085366304355 7226269 152 17989201582210126568 7364860 26 18266458698355307190 7808743 9 18266462190131985880 81228 2 17476631457009832098 9981440 41 18337943592979648907 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.6 7.65 4.56 1.14 4.65 1.82 0.08 -8.26 0.22 -3.04 -0.11 -0.46 -0.26 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 862.333 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 10 5 4 14 13 7 2 8 15 9 6 11 3 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.36 17 0.13 18 -0.15 19 -0.15 2 -0.52 20 0.08 21 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 4 0.91 5 -0.56 6 0.34 7 0.14 8 -0.14 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 7 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 acceptor 6 8 10 11 14 15 17 rings 6 9 12 13 18 19 20 rings 21 1 0 1 0 0 0 0 1 1