60187531 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 27 27 28 29 29 29 30 30 31 32 32 32 18 52 19 26 32 9 10 16 12 14 19 13 17 21 28 31 9 10 11 12 33 34 35 36 13 15 37 38 14 18 39 17 20 22 40 41 23 42 43 24 25 44 45 46 47 27 28 26 48 29 49 50 26 51 30 53 54 55 56 57 31 58 59 60 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 14 5 13 18 39 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 3.4033 0.8021 3.448 -1.9464 0.7069 3.009 -5.795 -0.2646 -1.5261 -1.0531 1.0177 0.0231 2.0154 2.043 1.3995 -3.3438 2.6637 3.1369 0.2281 0.8307 4.2175 -4.2652 3.3766 -1.0665 1.5339 2.7882 -4.45 -4.9546 -1.4513 -5.3067 -5.9495 4.7295 -1.3425 -2.1885 -1.5344 -0.4993 0.6914 -0.8973 2.2147 -3.53 -3.6202 2.8393 4.0758 -0.1455 5.0421 4.1091 4.4052 4.3494 -0.9425 -1.8584 1.086 4.0952 -3.9321 -4.8519 -0.6917 -2.3939 -1.5897 -5.466 -6.6278 5.1103 4.6611 5.4439 -4.1961 -4.4345 4.9192 0.5786 -2.8051 0.0539 0.6256 -0.7116 -0.4619 0.0164 -0.0027 -2.1863 -0.7828 -2.2672 1.3595 0.4306 1.3635 -2.8993 -3.9241 2.6017 -0.3516 1.0024 2.5399 -4.5254 3.7851 3.7526 2.3754 0.1775 -5.6932 2.8745 1.966 4.8196 -0.0897 -1.3329 -0.6581 0.7608 -2.2664 -2.7109 -2.5254 0.9751 -0.6115 -2.983 -2.3406 2.6653 -0.3222 -1.3536 0.3399 2.4585 -4.867 -3.7717 4.7372 -4.5845 3.0649 -0.9025 -6.4823 -6.1293 -5.3873 3.941 2.3043 5.8393 4.3871 4.2858 0.1739 -1.4737 -0.367 1.0949 0.1838 -0.4808 -1.4145 1.0095 0.1414 2.1229 0.4771 1.345 -0.057 -0.1875 0.3872 1.4637 -0.2196 0.6725 -0.5077 0.7385 -1.1694 0.4192 -0.4821 -0.0225 0.481 -0.1198 0.301 -0.4549 -0.8974 -0.6739 -1.4992 -0.9846 -0.8727 0.056 2.8449 2.7039 2.2103 1.6078 -1.2397 2.3998 1.6785 1.723 0.6394 1.2079 -0.4528 -1.5866 -1.9952 -0.9496 1.0102 -0.0652 0.7556 0.7359 0.962 -0.4138 -0.8735 -0.5508 -1.9401 -0.7845 -2.2755 -1.1034 -1.9887 -0.3485 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396638B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.6177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.155 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 17976507587524609242 1100329 8 18339371859348903354 12788726 201 17252588976269920123 13140716 1 18122368988800236032 13911987 19 18120394076464208742 14294032 229 17905902722591291825 15198563 99 17474109177751517151 15439362 3 18410008857914147404 15484559 13 18268712710230248199 15664445 248 18125722283757406823 15950262 2 15432044321005495492 16087824 20 17184473114502606353 17899979 129 18409451354280126405 17980427 26 17242428711703875264 18681886 176 18267574724116687979 20642791 105 17981594181152345904 21033648 144 18261685877783382825 21304303 282 17623255649025729080 21857420 4 17614837409883006333 22033318 11 17050796737740282513 23559900 14 18197199388002299449 238 59 18410579478757527523 23929065 36 17478312597693781640 24771293 8 18127968608242021042 3380486 145 17330854421537682432 376196 1 18114179735691355129 44317340 157 18408322160639490413 46194498 28 18191016812660283189 59025328 239 17621581832041559623 6004065 56 18338510833489464322 6443956 14 18121221978306414759 6677587 24 17611418127080357821 7399639 24 18045523034313131971 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621.01 10.12 8.09 1.34 12.73 5.8 0.18 -12.66 -4.6 -5.91 -2.59 0.86 0.09 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1353.238 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 16 13 18 9 17 7 21 11 12 10 19 3 8 6 5 14 15 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 0.16 3 -0.36 30 -0.15 31 0.16 32 0.28 4 -0.69 44 0.15 48 0.15 5 -0.66 51 0.15 52 0.4 53 0.15 54 0.15 58 0.15 59 0.15 6 0.05 7 -0.62 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 5 8 11 12 13 14 rings 6 7 22 27 28 30 31 rings 32 1 1 0 0 0 0 0 1 1