21856834 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 35 8 8 8 7 7 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 2 2 3 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 14 16 17 17 18 18 19 19 20 21 21 21 15 13 21 10 12 8 9 16 19 8 10 11 12 14 16 13 14 22 15 15 23 17 18 24 20 25 20 26 27 28 29 30 1 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 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 23 24 25 26 27 28 29 30 -4.0325 -4.7347 -2.9084 -0.9787 0.7856 3.8833 -1.0229 -0.5316 1.6457 -2.4684 -0.1074 -1.441 -3.3779 1.2544 -2.9054 3.042 3.4514 4.8118 5.1981 5.7085 -5.272 -0.4345 1.9637 2.7585 5.1731 5.8556 6.7733 -6.3504 -5.1202 -4.8492 2.6476 -0.3652 -2.4178 2.5602 0.5842 -1.001 -1.0172 0.2752 -0.4549 -1.275 -2.0652 1.4256 -0.1024 -1.7829 1.1527 -0.0894 1.115 1.4024 -0.6869 0.4896 -0.3945 -3.1002 -2.6009 1.8281 2.335 -1.4319 0.6923 -0.5619 0.5481 -1.2213 -0.3331 -0.2083 -0.0409 -0.2193 -0.0567 -0.4788 -0.0415 -0.0888 0.0268 -0.0816 0.0446 -0.1791 -0.1726 0.0798 -0.2182 0.0588 0.6079 0.6051 -0.4636 0.061 1.0986 0.087 0.1564 1.0427 1.0281 -0.8995 0.0486 1.018 1.6347 1.6801 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014D824200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336538430959372880 10319926 262 18339061728371551978 10411042 1 17977384159841702211 10493431 412 18268154163219529113 10498660 4 18337104571192506980 10646746 165 18410854356933444566 11132069 177 18408882962043016701 11578080 2 16880181205255683518 11595378 159 17822556258055874832 12011746 2 18411411809402684125 12107183 9 17757823434314490474 12236239 1 17458062664374073924 12390115 104 18199480882798226593 12403259 415 18343578547423267648 12596602 18 16732984266834292184 12916748 109 18408045113082400338 13081056 2 18413670214612274280 13140716 1 18120944064632786339 13862211 1 18409162229639035523 14341114 176 18412268337350351816 14790565 3 18410580582237737128 15042514 8 18192435379933788603 15196674 1 18338233769443880548 16087824 20 18411414022234274255 16945 1 18409728495908186911 17844677 252 18411425011858306408 19141452 34 18130509737905290655 19784866 170 18409451375516819395 200 152 17132113541741933106 20510252 161 18342175540041289592 20645477 56 18412544318588948839 20645477 70 17418101979826246238 21033648 29 18343007900545690784 21236236 1 18412825764049780933 21267235 1 18336555974829592407 21279426 13 18268712706224722862 21652331 79 18410009940224053456 221357 26 18202002110358000004 22182313 1 18267598926742112767 2297311 6 18412273826223526412 23227448 37 18341609343124000772 23402539 116 18341325694983827350 23557571 272 18342182154501831028 23559900 14 18270960147000075718 3004659 81 18335707088647330110 335352 9 18411138043238116262 34934 24 18409158905693012111 350125 39 18409733996965344613 3545911 37 18413390943196438068 4214541 1 18411698768794298588 474229 33 18409448098182524283 495365 180 17274811502933406314 5104073 3 18263081024382828753 59755656 215 18339646638081541062 69090 78 18201716280179086310 77779 3 18412543224005239116 9709674 26 18342742879841807534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.54 11.68 2.44 0.74 7.11 0.47 0.08 2.55 0.93 -2.02 -0.12 -0.13 0.04 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 898.718 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.11 10 0.47 11 -0.15 12 0.47 13 0.09 14 -0.15 15 0.12 16 0.31 17 -0.15 18 -0.15 19 0.16 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.62 6 -0.62 7 0.09 8 0.4 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 5 7 8 9 11 14 rings 6 6 16 17 18 19 20 rings 6 7 8 10 12 13 15 rings 21 0 0 0 0 0 0 0 1 1