71296118 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 16 9 8 8 7 7 7 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 2 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 3 4 5 14 15 8 10 13 22 30 23 24 11 12 10 11 13 25 26 15 16 27 28 17 18 19 20 29 23 31 24 32 21 33 21 34 35 36 37 38 39 40 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 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 0.7222 -0.4015 1.6408 0.4401 -0.7162 -4.5656 3.1221 -0.9224 -2.8569 -1.8881 -2.246 0.1129 -4.2697 1.6621 0.3379 0.8906 2.5673 1.4862 1.3406 1.8935 2.1185 -5.9685 3.2663 2.2335 -1.9427 -2.7216 -4.8993 -4.5314 0.7234 -3.9959 2.7631 0.7858 1.5157 2.4984 2.8992 -6.6149 -6.1712 -6.243 3.9896 2.1319 -0.6249 3.1958 0.5294 -1.4271 -0.1776 -1.248 -3.404 0.9134 -0.2186 -0.8747 0.9126 1.8566 -0.6223 -1.7134 2.9772 1.6444 -1.1803 -3.0908 3.8856 2.5528 3.6735 -1.6135 -2.0605 -3.8855 -1.7783 1.6459 0.2678 -1.3144 0.7798 -2.0876 -0.1192 -3.5462 4.758 2.3878 4.3809 -0.734 -2.0744 -2.3357 -1.6957 -4.9657 -1.5122 -1.5463 -1.6844 -2.7244 -0.7998 1.222 1.2501 0.0035 -0.21 -0.9368 0.3849 0.3504 -0.0749 -0.4303 -0.449 1.4887 0.4807 -0.5023 -0.11 1.8277 1.0282 1.301 1.291 0.3521 -1.5296 1.0228 -0.2026 -0.886 2.1267 1.3273 0.5539 -1.1932 -0.7327 2.7144 1.292 1.2155 2.2729 0.525 2.0129 0.337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FE47600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18199192969575666905 107951 10 17761786465137190348 1100329 8 18196367246409653698 11578080 2 17895462631667248757 12160290 23 17264137159886978109 12293681 25 18043502011703346165 12553582 1 18342173332597235871 12592029 89 18195247938834739553 12788726 201 17759546377245347867 13140716 1 18126006215697906155 133893 2 18056171761204123767 13583140 156 18409438194594549655 14866123 147 17546153564970685810 14955137 171 17845952800068518150 15475509 35 18115042895664887283 20600515 1 17978518529054287669 20691752 17 18049996993796595444 21421861 104 18200890542725285313 22956985 138 18335134353492650059 23419403 2 18119217633065520997 23557571 272 17624700055064437806 23558518 356 16761119914622282425 23559900 14 18041288776543533503 244849 19 18042380535881837447 3380486 145 17700389422050732727 3421961 26 18408606980952145651 394222 165 17915472798763527963 58807428 26 18053094322441848929 81228 2 17409665250506232965 90316 7 17982449291517965595 9841814 1 18269574805087981659 9999458 23 18194126441132283716 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 463.8 6.63 5.37 1.77 13.68 0.87 0.49 -4.71 -4.23 -6.7 -0.99 -0.34 -0.15 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 992.786 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 7 8 6 23 20 3 25 14 17 12 18 16 2 10 9 4 11 15 21 13 5 22 24 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 1.29 10 -0.3 11 -0.15 12 0.05 13 0.45 14 -0.01 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.27 23 0.16 24 0.16 25 0.15 26 0.15 29 0.15 3 -0.65 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.65 40 0.15 5 0.32 6 -0.9 7 -0.62 8 -0.2 9 -0.18 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 8 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 12 15 16 19 20 21 rings 6 7 14 17 18 23 24 rings 24 0 0 0 0 0 0 0 1 1