28468335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 11 12 11 8 7 8 14 5 17 18 6 8 13 7 9 10 11 15 12 16 12 19 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 5 4 8 6 13 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -3.9009 3.5324 1.4665 1.7644 1.4103 0.0347 0.1298 2.311 -1.2011 -0.9779 -2.34 -2.2291 1.5498 1.7767 -1.2774 -0.8893 1.1783 2.7222 -3.121 -0.9769 0.2408 1.3323 -1.9528 -1 -0.4245 0.9487 0.235 -1.0417 1.7528 -0.2494 1.1356 -1.407 2.2856 -2.1098 2.8195 -2.7827 -2.2725 1.743 0.1043 0.1914 -0.0564 -0.7095 0.3298 0.1684 -0.0493 0.1558 0.2233 -0.2269 0.0464 -0.1774 1.3365 -0.2029 0.3997 -0.3975 -0.6268 -0.5686 -0.3135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B2646F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.4107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.535 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18339926033977257139 12032990 46 18336270119202530739 12524768 44 18338517413368545719 12897270 3 18410290319741484565 12932764 1 16844996953504530097 13380535 21 18268722605628610512 13380535 76 18409165545253580882 14252887 29 18339655515710428499 14325111 11 18409446951373476273 15219456 202 18270681961155956542 16945 1 18411139164224632045 17844478 74 18187091650221639217 17990270 104 18339080393439589502 193761 8 17976817588902919379 19973954 147 18339081462823155661 20201158 50 18408322207044951411 20588541 1 18410296955592700387 20645477 70 18341888542417365247 20871998 184 18343580733439853807 20871998 22 18411428288897013903 21501502 16 18338518512959327290 23402539 116 18335688481730457447 23402655 69 18266438938123213589 23463225 33 18334292080567271752 23552423 10 18188214186731291015 23559900 14 17476639781437342598 2748010 2 18266176128145462269 369184 2 16805318868692468152 5084963 1 18413388739324437953 528886 8 18339356473842424530 8809292 202 18041845146079809787 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 232.99 4.95 1.74 0.66 1.13 0.08 0.02 -1.1 -0.17 0.06 0.22 -0.02 -0.08 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 498.663 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.15 11 0.18 12 -0.15 14 0.37 15 0.15 16 0.15 17 0.36 18 0.36 19 0.15 2 -0.57 3 -0.55 4 -0.99 5 0.47 6 -0.14 7 0.12 8 0.57 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 3 5 6 7 8 rings 6 6 7 9 10 11 12 rings 12 1 1 0 0 0 0 0 1 3