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ncbi.nlm.nih.gov 2012.11.26 56.408 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18187082802537197732 11089746 13 10879990250974986724 11524674 6 17132114650218276703 117089 54 17699300871650008382 11763715 3 18190482492622013668 11796584 16 18341615862863282940 11963148 33 18335975411780676370 12107183 9 18271536295451730625 12422481 6 16702020816604700580 12516196 113 18342457058094182776 12596602 18 17274822505711353474 12633257 1 16917070027121635583 12788726 201 17845658027994606208 13103583 49 18060149725743922561 13402501 40 18410576201408012027 13533116 47 18196650907693263371 13544653 18 18334582334251485209 1361 2 17968667137282958524 13690498 29 18187080646563114341 13740256 8 18412545418211625761 13782708 43 17603863339725627106 13911852 28 18341043039133794175 13911987 19 13984668044270580205 14251764 30 18409729560226600428 14341114 176 18271527602057971929 14420673 8 18341899545944008239 14617045 38 18408890645866674938 14950920 106 17488470848621239355 15183329 4 18409729551974607643 15537594 2 18272928345322057894 15799311 1 18337125496098943883 15927050 60 17624412378672202100 17492 89 18196088833908545190 17844677 252 18412269440798744505 17909252 39 18270959047383304370 1813 80 17603864516024472373 20157964 124 8358265842876589616 21033648 29 15195286378853672329 21267235 1 18341337750867109228 21475661 188 10447927282715829722 22950370 63 18411420600546948928 23522609 53 18123502515974007857 23559900 14 18339633555869834393 239999 70 18202285806175512404 25222932 49 18343015627492484742 3004659 81 18261110760297816322 314194 84 18411979208530929583 33382 64 18409732858946100352 335352 9 18411698769474982293 3421961 26 18342452690117944992 3737641 26 18335701598444723379 4073 2 18334018332015122531 439807 62 18260829267487680403 444735 86 18260534637126706995 44880168 125 17060055896312377726 46194498 28 17531526598050552292 463206 1 18338233881298361218 465052 167 18131356331904404116 5104073 3 18131066017653072152 54039377 194 18202289061956382870 636775 8 18200888284216455862 7970288 3 17688304587188596450 8863177 126 18342736364001587051 999808 66 18114195159272375731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 15.09 3.19 0.98 2.74 1.69 -0.17 10.18 -0.23 -0.52 0.71 -0.23 -0.22 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1116.819 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 17 5 15 8 11 14 20 16 21 25 6 4 18 12 7 3 19 9 2 23 22 26 10 24 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 0.42 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.56 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.08 25 0.56 26 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.45 5 -0.36 6 -0.53 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 5 3 4 19 22 25 rings 6 13 15 16 19 20 22 rings 6 14 17 18 21 23 24 rings 26 4 4 0 0 0 0 0 1 3