3081042 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 17 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 20 21 21 21 13 14 11 28 12 29 15 31 17 20 13 16 17 17 19 19 20 33 12 13 22 14 23 24 15 25 26 27 18 30 19 32 21 34 35 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 11 3 12 13 22 1 1 12 4 11 14 23 1 1 13 2 8 11 24 1 1 14 2 12 15 25 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 6.3265 -2.4408 -1.9357 -4.8277 -3.2599 -0.3786 3.7102 -0.5287 1.5889 3.5392 -2.6138 -3.9744 -1.9607 -3.6874 -3.5322 0.1635 0.2035 1.4942 2.1724 4.223 5.7186 -2.6396 -4.4714 -2.3056 -4.4487 -2.6959 -4.4497 -2.4286 -4.4591 -0.4231 -3.1694 1.969 4.0549 6.0124 6.1675 -1.7027 -0.4794 -0.1206 1.1548 -3.1422 2.9929 -1.2675 0.6936 1.8637 0.6373 0.7343 0.1394 0.7051 -0.8697 -2.2978 -0.5088 1.912 -0.5838 0.717 -0.3544 -0.2231 1.7463 -0.3085 1.5553 -0.8402 -2.3909 -2.6417 -0.1015 1.4797 -1.4195 -4.0466 -1.5519 1.4668 0.6274 -0.118 0.4571 1.0086 -1.9268 -0.1937 0.9982 0.5279 -1.0869 0.3294 0.3883 0.2402 -1.0138 -0.7169 0.3593 0.3965 -0.1068 0.21 0.4212 0.1765 0.2761 -0.4422 -0.302 -1.4294 -1.5822 0.9599 1.185 -0.8058 -0.5942 -2.7648 0.6444 0.1704 0.6526 0.2087 0.5217 0.318 -1.2934 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F035200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.5545 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10803635 8 18113612348524890383 11045515 52 18040998427827351260 11315181 36 17346596370035844968 11543360 7 16660651790583643300 11796584 16 18261108535521146562 12032990 46 18340771528333244320 12236239 1 17275101752027226813 12596602 18 13686292470235073926 12623949 98 17764051433205001847 12670546 177 18113907108262566380 12670546 56 13614248048808653342 12788726 201 18127684925135324465 12892183 10 12319744669318130468 13288520 33 18342739585691204636 13675066 3 18131346453194884024 13740256 8 18339927112251386290 13760787 19 17749102275169899026 13862211 1 18343015580379491838 14115302 16 18260555528142533565 14251751 18 18260270784695756022 14386348 63 18413392033717347598 15196674 1 18339361967369346592 1813 80 17775018885624424956 18186145 218 18040987466600949124 18927931 339 18342184323845502318 19141452 34 17418087719743324700 200 152 17988921154493109944 20374829 77 18411417297996309392 21267235 1 18413395332025254163 221490 88 18193561287854922867 23402539 116 18411979140101336990 23466295 7 17824277109681064779 23557571 272 17988086565518387188 23559900 14 18409722985191216552 25122255 55 18339932498584338214 26918003 58 18342738503190524010 2838139 119 15864361306652524676 3004659 81 18186519883090833730 314173 85 17846503604123607496 335352 9 18411699872796157197 4921388 177 17676211311901579939 5104073 3 18272654579784964944 5486654 36 18263375822944437283 559249 180 18412540990469589191 9709674 26 18120372318212153723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.88 11.64 2.41 1.01 13.93 0.36 0.29 6.11 0.87 -1.49 -0.72 -0.45 0.13 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 797.299 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 13 11 8 14 12 3 16 15 5 7 4 6 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.29 10 -0.49 11 0.28 12 0.28 13 0.58 14 0.28 15 0.28 16 -0.04 17 0.84 18 -0.14 19 0.5 2 -0.56 20 0.57 21 0.35 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.37 4 -0.68 5 -0.68 6 -0.57 7 -0.57 8 -0.47 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 11 12 13 14 rings 6 8 9 16 17 18 19 rings 21 4 4 0 0 0 0 0 1 4