68049654 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 8 10 11 6 8 10 7 8 11 12 26 27 13 28 29 10 11 14 15 17 16 18 23 30 19 31 20 32 21 33 22 34 24 35 25 36 24 37 25 38 39 40 41 42 43 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 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 43 -0.2507 -2.077 2.6128 -1.1765 1.1948 -2.5032 2.3378 -0.0856 0.2769 -1.1056 1.4785 -3.0551 2.7218 0.4502 -3.8162 2.1495 -2.8068 3.651 -4.3291 2.5064 -3.3195 4.0081 1.7824 -4.0807 3.4358 -3.1891 -2.4686 2.1168 3.1937 -0.4045 -4.0243 1.4292 -2.2302 4.1165 -4.923 2.0619 -3.1291 4.7337 2.3899 1.6253 2.3218 -4.4809 3.7145 -0.6716 2.7969 2.1981 1.0446 0.7314 0.5905 -0.0465 0.294 2.5605 2.1674 1.836 -0.4478 -1.1267 3.6272 -0.0605 -2.3945 -1.7999 -0.8626 -1.0254 -3.398 -2.7648 -1.8659 4.129 -2.3776 -3.1337 1.446 0.1934 -0.4882 0.6197 4.1879 0.9876 -2.6196 -2.1245 0.1142 -0.7241 -4.3855 -3.8178 -1.6611 4.4891 5.0026 3.4041 -3.129 -3.9153 2.1716 -0.3398 -0.12 0.9111 1.0055 1.3213 1.4781 1.4177 -0.2846 0.0753 0.1891 0.3877 0.5088 -1.0803 -0.7151 0.6141 0.6237 -0.4973 -1.5822 -0.2866 -0.2433 -1.3981 -1.5179 -1.3462 -1.2926 1.3655 2.3435 2.4577 1.646 -1.4504 -0.9101 1.3953 1.4843 -0.5886 -2.4401 -0.2037 -0.0578 -2.1798 -0.6819 -2.1632 -2.1353 -2.0206 -1.9934 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040E5AF600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.2949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11069576 57 18057871644746187927 11477941 20 17831620550833089558 11578080 2 17844791621448415808 116883 192 18338786845568344121 12156800 1 14528371969923776671 12160290 23 17684080288624705904 12553582 1 18335426720516537715 13383661 66 16614236156194061598 13583140 156 16414895505299418473 14659021 117 18047464531309295898 14863182 85 17982723379198575496 15210252 30 18186801361734823158 15475509 8 18195523697959032917 15664445 248 18334844035188053176 17357779 13 18201142274584342711 17492 54 18117572919085151852 17818456 19 17917160386267670401 1813 80 18409449163629592179 19141452 34 18057045705386595137 20775438 99 17833222564053097749 20775530 9 18202562860850868119 21344244 181 17405129743619770181 21421566 26 18122922931674487468 21731228 192 9871451107100424320 21864079 5 12180107766844345315 23559900 14 18339911736252635841 238 59 17973169709879959536 25222932 49 15909922972363463903 26353 1 18186522072717202684 3493558 16 11250399577690794723 4280585 95 18336817620417291586 46194498 28 18116420639310160535 463206 1 17626931321109804335 5262128 65 18334008423784130761 6913067 236 18340475700240572922 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 486.92 7.63 5.08 1.63 3.38 2.61 -0.13 -7.24 3.25 -2.83 2.67 0.05 -0.08 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1054.719 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 18 21 16 10 15 2 9 22 14 12 19 17 11 7 8 3 13 5 6 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.62 11 0.62 12 -0.14 13 -0.14 14 -0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.42 42 0.15 43 0.15 5 -0.42 6 0.44 7 0.44 8 0.69 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 6 12 15 17 19 21 24 rings 6 13 16 18 20 22 25 rings 6 4 5 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 1