60156253 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 8 8 8 7 7 7 7 7 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 2 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 11 11 11 12 12 12 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 26 27 13 8 8 9 11 17 10 13 16 10 14 15 26 39 20 10 28 29 15 30 31 13 14 18 19 32 33 21 22 34 35 36 20 37 23 38 23 24 40 25 41 42 27 43 27 44 45 46 47 48 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 44 45 46 47 48 -1.1969 -6.8102 -5.9563 2.2734 0.185 -0.783 5.9036 -5.8358 1.5799 0.2464 3.724 -2.1993 -1.0272 -2.0311 4.4628 1.3265 1.7922 -3.4584 -3.1427 -4.5571 1.7906 1.9703 -4.4001 2.8984 3.0781 6.6247 3.5422 2.129 1.4193 4.0439 4.0123 4.1732 4.2018 0.7194 1.9716 2.2646 -3.5662 -3.0333 6.1931 1.3077 1.5997 -5.2328 3.2615 3.5737 6.3639 6.4258 7.7007 4.404 -2.1818 0.6387 -1.2505 1.6383 -0.5626 1.4909 1.6105 -0.1358 1.3002 0.7156 1.7056 -0.1807 -1.0697 1.0524 1.5257 -1.4348 2.9144 -0.5804 1.8877 0.2613 -1.921 -1.7951 1.4944 -2.7678 -2.6417 1.4142 -3.1281 0.5976 2.1815 0.888 2.6407 2.2994 0.5522 2.8768 3.751 3.1524 -1.5469 2.8552 0.8996 -1.6406 -1.4626 2.1774 -3.1442 -2.9299 2.1831 0.4265 1.4893 -3.7883 -0.6114 -0.5847 -1.3068 0.154 0.3972 1.1093 -0.7388 -0.7433 1.3767 0.9576 0.3711 0.0261 -0.1167 0.6561 -0.9517 0.3577 -0.3902 -0.4376 0.8181 -0.2704 -0.8645 1.5415 0.3581 -0.9031 1.503 -1.9882 0.2808 2.001 2.0122 1.0315 0.8697 -1.6697 -1.3863 -0.6053 0.2954 -1.3477 -0.9234 1.3025 -0.0675 -1.7971 2.5078 0.5055 -1.8549 2.4254 -2.7228 -2.4168 -1.803 0.251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0395E95D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18202287966412616310 11135609 187 18264491857459567636 11578080 2 17386020484932002602 11963148 33 18123735711803722815 12035759 4 18202013096894769520 12788726 201 17846785079184695297 13140716 1 17622989606325436433 13257819 101 17022895792133261340 13540713 5 18198350545747030000 14931854 50 18271539645351933748 15183329 4 18411707599532220852 15961568 22 17603865602641038973 17492 54 18338811078195613558 1813 80 18194678159951889202 18335252 98 18114470050306807851 20554085 129 18200018669049938264 20612939 158 18335701602707548370 20691752 17 17822578183362689632 21267235 1 18201435814957591883 21344244 246 18412834573296750334 21521239 73 18059584585604970292 22393880 68 18059289993254915774 23559900 14 18270666585811548459 25147074 1 18201164248032544801 3004659 81 18341326678594505067 312423 11 18343303631093239465 350125 39 18270956843964685353 474 4 18113904896375572436 5104073 3 18201433658994442219 513532 50 17489583464072584200 59755656 215 18412546539335233796 6138700 20 18411147922807511596 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 513.13 13.04 3.42 1.37 8.47 1.18 0 -4.28 -7.02 -4.84 0.06 -1.12 0.09 -2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1100.193 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 283.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 22 18 28 30 5 24 23 6 12 15 3 32 27 16 25 10 2 8 31 20 7 11 19 17 4 29 9 21 13 26 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.45 11 0.27 12 0.09 13 0.54 14 0.18 15 0.27 16 0.12 17 0.27 18 -0.15 19 -0.15 2 -0.52 20 0.13 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.27 27 -0.15 3 -0.52 37 0.15 38 0.15 39 0.36 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.24 6 -0.63 7 -0.9 8 0.91 9 0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 7 cation 1 7 donor 6 12 14 18 19 20 23 rings 6 16 21 22 24 25 27 rings 6 5 6 10 12 13 14 rings 27 0 0 0 0 0 0 0 1 5