2201870 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 8 8 8 8 7 7 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 2 3 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 22 10 11 21 22 13 7 10 11 11 13 24 8 12 15 16 10 13 14 17 23 18 25 19 26 27 28 29 19 30 20 21 31 22 32 33 34 2 2 1 1 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 1 2 1 2 1 1 1 9 10 13 14 25 18 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 -0.49 -1.8045 5.5219 2.6465 -1.2457 0.3867 -2.637 -3.2923 1.1372 -0.2663 -0.965 -3.2991 1.491 2.1318 -4.6314 -2.5967 -4.6383 3.5664 -5.3043 4.4286 4.2202 5.6403 -2.7885 0.5862 1.9112 -5.1659 -3.2609 -1.7444 -2.2473 -5.1623 -6.347 4.2357 3.961 6.6293 1.8803 -2.6088 0.3315 -1.6457 -0.3301 -2.064 0.0762 0.3564 0.1997 0.6864 -1.7203 0.1794 -1.2336 1.0978 0.746 0.2509 0.569 0.7842 0.8523 0.6362 0.6023 0.354 -0.0392 -3.0603 2.1628 0.9706 0.5091 0.9368 -0.7725 0.6518 1.1556 0.7152 0.6208 0.1541 0.455 -0.0881 -0.855 0.1187 0.168 0.1467 0.172 -1.0204 0.1597 0.2551 0.0866 1.3891 0.1434 0.0995 -0.9955 -2.3388 1.414 0.0204 0.2218 1.085 -1.1358 0.4985 2.323 0.1166 0.1127 -1.9147 -3.1709 -2.3804 -2.5094 2.3617 0.2414 2.1452 -2.1846 0.8845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021990E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.1778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 17775563144022072808 11315181 36 17060058181313976128 11543360 7 15769770299333741632 11552529 35 15430608388436134120 12107183 9 14638485907930671068 12236239 1 17632295649499480593 12403814 3 17603584149360047503 12788726 201 17845658036320887768 12969540 114 18410004416975401303 13140716 1 18266741474965311888 13533116 47 18130224849083655162 13583140 156 16660630860912565281 14341114 176 15647055958283796524 14790565 3 18269282274364577345 15099037 51 18411139155835345924 15788980 27 17676202477111238160 1601671 61 18334576850042504228 17349148 13 18340757187685258864 18186145 218 18339074999319556776 19489759 90 14117803496452012777 200 152 15913330204067835880 204376 136 18407760326654626259 20602899 9 15769779082484385999 20645477 56 18187079567993228606 20681677 155 16917067754820107415 21033648 29 18115008762662953989 21236236 1 18339642364531273171 21756936 100 17846506924270334875 22182313 1 18041837281878237118 23402539 116 18059855069148816908 23536379 177 15841557353228902064 23559900 14 14189281669210241251 23569943 247 17629779876406339918 335352 9 18411702093404707220 34934 24 18411695500297845178 350125 39 18193844962435293675 3545911 37 18411141341752062666 3759504 43 17894633685825592315 404807 14 14399048520471373308 4921388 177 16702016530369744431 5104073 3 18264202685884976536 5283173 99 13829858976091101579 542803 24 17530966886539310204 59755656 215 18340211787385155014 59755656 520 18343867714638887103 633830 44 18130504236394848356 7226269 152 18343017800846078664 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.31 11.78 1.68 1.33 5.9 1.15 0.45 -4.21 -0.24 -0.12 -0.08 -1.12 -0.28 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 927.487 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.62 11 0.69 12 -0.15 13 0.62 14 -0.1 15 -0.15 16 0.14 17 -0.15 18 -0.05 19 -0.15 2 -0.57 20 -0.15 21 -0.01 22 -0.01 23 0.15 24 0.37 25 0.15 26 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 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 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 20 21 22 rings 6 5 6 9 10 11 13 rings 6 7 8 12 15 17 19 rings 22 0 0 0 1 1 0 0 1 3