427786 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 36 37 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 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 10 13 6 8 26 7 14 15 6 7 20 21 22 23 24 25 10 12 10 11 16 13 17 13 27 28 29 30 31 32 33 18 34 19 35 19 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 36 37 -0.4098 -2.0831 1.4114 4.3852 3.783 2.4408 4.2611 0.1264 -2.1998 -0.7973 -2.6462 -0.3267 -1.7213 5.3953 4.7237 -3.0886 -3.9782 -4.4159 -4.8599 4.5375 3.6868 2.1851 2.5363 5.2187 3.5547 1.6127 0.3135 6.3636 5.5506 5.0769 4.7697 5.6859 3.9502 -2.768 -4.3466 -5.1041 -5.8936 2.0658 -2.8645 0.0359 0.2629 -0.3367 -0.9671 0.7556 -0.2345 0.7012 0.9351 -0.5829 -1.4564 -1.7263 -0.7943 1.3555 1.7812 -0.7907 1.5718 0.2884 -1.1223 0.1222 -1.7064 -1.5003 1.1524 1.5939 0.986 -2.3324 -0.4762 -1.0953 -1.7045 0.9937 1.8185 2.1313 2.7917 -1.7824 2.4107 0.1281 0.7892 -0.4112 0.9463 -0.9348 1.3932 1.0233 0.4316 0.5715 0.1123 0.5126 -0.2015 0.2652 -0.139 -1.0119 -1.8485 0.0482 -0.5782 -0.3281 -0.6403 1.5119 2.3869 1.7921 0.0702 0.7951 0.4618 1.2401 0.2985 -0.6085 -2.055 -0.4953 -2.8817 -1.601 -1.8243 0.287 -0.8264 -0.3774 -0.9327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006870A00000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.2933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18413110580563652648 10670039 82 18335704880237535620 10906281 52 18264776468052249409 12236239 1 18040710364470333450 12390115 104 18059300834380560369 12403814 3 17531237332213909421 12616971 3 17241033362860644946 12954195 1 17773605918614084160 13544592 145 17846493742709793570 14251757 5 18265340688303543118 14386348 63 17346597495744563586 14528608 73 18040436607386433772 14790565 3 18198064677583615553 15183329 4 18262809467556885486 15342168 16 16732994145385504558 15415430 112 18411135865747888067 15475509 8 17702680873187565385 17804303 29 18271798069043714721 17870717 6 17989212546623011037 17959699 21 18040154019955307596 1813 80 13398636073575902024 20645476 183 18187646929216075567 20645477 70 15913329100656736892 20871999 31 18411699928050483111 21029758 27 18334011718425064201 21267235 1 18270675476952994343 22079108 93 16370733633807703585 22849339 104 18270124633431459415 23175994 123 16773792628124787369 23366157 5 17901663770132555515 23379529 103 17055810896861422567 23402539 116 18129641055300076823 23557571 272 18202290207767937022 23559900 14 18201999937304884992 2748010 2 17836063939065840947 2838139 119 16517627189531166133 3004659 81 18338515236622382722 3472631 163 18260554441441851084 34797466 226 17774999141306213768 3759504 43 17967250901618220339 474 4 17313105272077207288 4990 188 17704068478293911328 543368 44 18041846223963594260 6034566 193 16156269604891426892 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.31 11.36 2.06 1.21 8.89 0.45 0.17 -2.58 4.34 -1.38 0.22 1.71 -0.18 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 777.616 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 54 30 32 50 68 71 49 24 61 59 52 23 15 47 3 31 67 42 2 37 9 64 1 38 63 41 21 60 12 56 27 51 70 43 4 7 46 18 10 48 69 33 11 62 29 28 16 66 40 58 44 39 25 53 19 72 14 57 35 34 45 13 73 22 17 55 65 8 36 6 26 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.47 11 0.09 12 -0.14 13 0.47 14 0.27 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 26 0.4 27 0.15 3 -0.87 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 6 0.37 7 0.27 8 0.11 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 6 8 9 10 11 12 13 rings 6 9 11 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 3