70636798 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 8 8 6 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 20 39 20 4 5 6 7 8 9 10 11 24 14 25 15 26 12 27 16 28 12 29 30 14 15 20 31 32 17 33 18 19 21 34 22 35 23 36 23 37 38 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 5 28 16 17 33 3 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 3.8141 4.2293 0.8921 1.614 -0.4886 1.6099 1.7921 2.1313 -1.1513 -1.2818 0.947 -0.4336 3.0052 2.4877 2.827 -2.3198 -3.1321 -2.6321 -4.4009 3.7306 -3.4008 -5.1697 -4.6695 2.6868 1.3943 2.0009 -2.2262 -0.9793 1.5058 -0.9492 2.603 3.2221 -2.6105 -1.6421 -4.8072 -3.0099 -6.1576 -5.2676 4.3051 3.3165 3.337 -2.149 -0.8954 -2.194 -3.3313 -0.2112 -0.3705 -3.4213 -0.985 -4.5585 -4.6036 1.5223 0.9976 0.8383 -0.6044 0.6075 1.66 0.7026 2.7824 2.8075 1.8501 2.9025 -3.3168 -0.6065 -0.8907 -3.4822 -0.3958 -5.4791 -5.5593 1.4971 1.2305 -1.226 1.6399 -0.1083 3.6295 1.9243 3.7964 4.1658 -1.2998 0.935 0.0244 0.0053 0.2176 -0.1567 -1.1972 1.1896 0.2299 0.4125 -0.1444 0.0489 -0.0311 -1.2155 1.1714 -0.3647 -0.1577 0.6091 -0.7292 -0.0502 0.8043 -0.5342 0.2327 -0.3088 -2.129 2.1356 0.3846 1.2735 -0.285 0.0597 -2.1733 2.1048 -1.2093 1.0549 -1.3289 1.397 -0.9793 0.3836 -1.3015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435D4FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18121800348142112086 10498660 4 18341051903925297889 10937287 8 18410293639909719797 11059845 2 18195218209852319792 11477941 20 16973095861053572580 11582403 64 16699166596320375714 11725454 13 16771797070365725770 12107183 9 18263063536283834264 12173636 292 18267020742006955471 12788726 201 18051679242529690255 13134695 92 17760650265661511623 13590594 115 17402339170070136883 138480 1 17906453221096534865 13878862 14 17756412769940364277 13955234 65 18193281797786255323 13965767 371 18041270006893060308 14466204 15 18121775041756732882 14508225 48 16974201964933868982 14849402 71 18266182733889702418 15081414 286 17907298754091598278 15420108 30 18054479471028596034 16988056 13 17831852456590098341 18335252 114 17040064348796397061 18681886 176 17909821038625673443 18785283 64 18264210205908877331 20739085 24 18048586037400875546 21133410 127 17968663692013378028 21304303 282 17982424260559704990 21860390 5 17910955742877369639 2255824 54 18195809557480225999 23558518 356 18336535071530666571 23559900 14 18121214273926461043 238 59 18267880380038284643 345986 75 16308794549112786219 350125 39 18337968843008687011 469060 322 18121515802089737563 474 4 18337105649508411825 5048184 11 18410575110676118989 550186 7 17838073837478391100 56633871 153 8069760623816443397 57124632 79 18338790109522092593 6443956 14 17761493590863406487 6523845 18 18050887460807606473 7808743 9 18193560201481982576 84936 182 18271241617022299883 90316 7 17474110276957897218 9849439 229 18341600543032040577 9981440 41 18337947986789065547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 8.67 6.23 1.05 11.68 3.84 -0.05 -11.02 -0.48 -5.94 0.09 -0.5 -0.56 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.25 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.65 10 -0.18 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 0.63 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 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 39 0.5 5 0.03 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 3 1 2 20 anion 6 17 18 19 21 22 23 rings 6 3 5 6 9 11 12 rings 6 4 7 8 13 14 15 rings 23 0 0 0 1 0 1 0 1 1