21377484 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 22 10 11 13 7 10 11 11 13 27 8 12 15 16 10 13 14 18 25 17 26 19 28 29 30 31 20 21 19 32 33 22 34 23 35 24 24 36 37 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 9 10 13 14 26 17 2 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 6.0091 -1.0643 -2.3267 2.0975 -1.7928 -0.1579 -3.1823 -3.6181 0.5838 -0.8243 -1.5034 -4.0882 0.9418 1.5777 -4.9594 -2.6704 3.0152 -5.4295 -5.8653 3.7068 3.6873 5.0704 5.0508 5.7424 -3.7637 1.3687 0.046 -5.3128 -2.2247 -1.8837 -3.2005 -6.1345 -6.9095 3.1814 3.1618 5.5739 6.8047 -0.9431 -1.508 2.4328 1.7141 0.4228 2.0624 0.0156 -1.1464 -0.0191 -0.4675 1.6906 0.8025 1.3144 -0.8534 -1.5218 -2.0082 -0.5592 0.4273 -0.7349 -0.8402 0.0009 -0.5611 0.2803 -0.0008 1.7062 -1.8465 2.9814 -2.4259 -2.7722 -1.4304 -2.5296 1.0387 -1.0276 -1.2777 0.2254 0.7165 0.2228 2.2883 -1.1269 1.1206 0.289 0.0048 0.5618 -0.0605 0.5764 -0.3353 -0.5144 0.5765 -0.7719 0.1873 -0.6751 0.5017 1.3458 -0.5772 -0.8464 -0.2098 0.6012 -1.6636 0.6929 -1.5717 -0.3935 -1.2814 -1.0664 0.9455 0.9905 0.7029 1.8405 2.152 -1.4021 -0.269 1.4478 -2.5888 -2.4176 -0.3384 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014631CC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.0878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18130774690928290922 10366900 7 18272375269166056090 10595046 47 17240771721647242446 10670039 82 18269855146446508572 10803635 8 17894625951069189039 10906281 52 18270420299443695893 11315181 36 18334300872259844628 11796584 16 17749109997690402658 11963148 33 18343016713940681270 12107183 9 17028231493902161512 12236239 1 18040152903490442934 12403259 415 16773515486685766208 12516196 113 17847061094830567793 12596602 18 18186515523630210130 12788726 201 18411140195032659985 13140716 1 18058163019374452230 13533116 47 17385437701341418842 13862211 1 18273210911188715671 14251752 14 17530955852831325197 15183329 4 17240480295152256823 17349148 13 18410578387540590885 17857418 61 18040150717120071778 18222031 100 17989210351836752332 19489759 90 18333731299756892903 19784866 240 17603581886118244730 200 152 18333170574369826911 20028762 73 17632013169321829207 20511986 3 17676756648157028146 21033648 29 17060048207993551466 21236236 1 18059301954955444169 21267235 1 18272662254564422622 23402539 116 18201996629816070535 23536379 177 17022619767016290311 23557571 272 17846228717716380380 23559900 14 18262516013130376465 23569914 152 13556750170471928067 23569914 2 16593044001455413701 23569943 247 16628300722215624870 26918003 58 18407758144737107399 3004659 81 17894631431658754090 3009799 131 18271798000482649397 314173 85 17917716798742660009 335352 9 18413108373462094157 339767 52 18335976510980138850 3411729 13 18127121103921025840 404807 14 16304830882629690794 4073 2 16154001256616202858 439807 62 17676774283630856403 5104073 3 18340774852938573521 5283173 99 18259980444927924845 559249 180 17749098959655885899 59682541 52 14851873730280764106 7226269 152 18408041789125944465 7495541 125 18259986010951819628 8863177 126 18045794643845597659 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 472.28 14.52 1.86 1.46 4.25 0.03 -0.17 4.31 -0.33 -1.04 -0.85 1.76 -0.05 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1021.973 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 7 4 3 8 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.62 11 0.69 12 -0.15 13 0.62 14 -0.18 15 -0.15 16 0.14 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.11 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.37 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 17 20 21 22 23 24 rings 6 5 6 9 10 11 13 rings 6 7 8 12 15 18 19 rings 24 0 0 0 1 1 0 0 1 3