5702835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 11 12 12 14 14 14 6 13 7 14 10 22 13 6 7 8 9 12 11 15 10 16 11 18 13 17 19 20 21 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 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 -0.4845 -1.8577 4.0908 -2.6664 0.0455 0.4548 -1.395 1.0456 1.7995 2.7748 2.3986 -2.2687 -1.8478 -2.0895 0.7871 2.0805 -3.3364 3.1499 -2.8792 -1.1769 -2.4255 4.6249 -1.8384 2.0858 -0.4904 -2.5235 0.5345 -0.7882 0.794 1.511 -1.1488 -0.1623 1.1644 -0.215 -1.6125 2.6893 2.5553 -2.1874 -0.0334 1.9465 2.1679 2.7334 3.7163 0.3179 -0.1198 0.4093 -0.1549 -0.052 0.1567 -0.0349 0.2537 0.2532 -0.1433 -0.0534 0.1469 0.1864 0.0001 -0.8481 0.4118 -0.2932 0.2605 0.2236 -1.4003 -1.4527 -0.6751 -0.0685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005704B300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.2831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17616250287004559573 10608611 8 18413385449764812344 10967382 1 18051132493012956976 11206711 2 18411702097008695092 12032990 46 18194124250878401419 12138202 97 18263359192229628029 12730499 353 17613717021242753861 13380535 76 18197211456121727663 161256 15 18126564758898733416 16945 1 18410571781854372858 17844478 74 18262531384680828195 193761 8 18267022756599999979 19973954 147 18411702122979062504 20510252 161 18271525394201786144 20871998 184 18202568409869045271 21501502 16 18339368564481382680 21524375 3 17972034739150231609 2334 1 18051413169205008291 23402539 116 18342167874173324343 23402655 69 17981028727297125821 23552423 10 18262237849462336842 23559900 14 18127976309498333470 241688 4 18266178516352994393 25 1 17833264225425759045 2748010 2 17979366261045706319 528886 8 18195522597750962296 54173680 148 18411420579346224146 6333449 129 18338797810282331613 81228 2 18336260253847372353 8809292 202 18336269032423071042 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 4.68 2.66 0.67 3.15 0.28 -0.03 -0.37 -0.28 -2.47 -0.32 -0.12 0.18 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.371 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 0.08 11 -0.15 12 -0.14 13 0.71 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.36 22 0.45 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 7 12 13 rings 6 5 6 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 3