9661 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 4 12 12 12 26 27 5 6 10 7 14 15 8 16 17 9 18 19 9 20 21 22 23 11 24 25 13 28 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 0.3269 1.1704 1.3965 -0.1589 -0.8554 -1.1433 -2.1206 -2.4058 -3.0834 1.0447 2.0213 0.9788 2.8289 -0.1956 -1.1225 -1.4518 -0.7394 -1.851 -2.6206 -3.1079 -2.1556 -3.4692 -3.9457 1.552 0.6962 1.2137 1.9005 3.5447 -0.5261 -1.9322 -2.4035 0.3529 1.5369 -0.4156 1.1116 -0.8363 0.3549 0.8386 1.5058 -1.6415 2.0545 2.0118 2.2998 0.25 -1.2972 0.479 1.9976 -1.307 -1.5913 1.0353 0.0097 0.0701 1.5644 -2.1202 -3.2728 2.5411 -0.6921 0.9238 -1.3153 0.327 -0.3612 1.2237 -1.1087 0.47 -0.1994 1.1367 0.2731 -0.2522 -0.4256 -1.0968 0.3811 2.0428 1.7223 -1.9632 -1.5164 1.1679 -0.2847 0.5697 -0.781 1.723 1.8846 -2.272 -1.1767 -1.046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000025BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.4052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18412820313509260140 107287 299 18411981390347844801 12138202 78 18410012091791834644 12138202 97 17968922197915022511 12423570 1 11221331758695661513 12524768 44 18334011662337210157 13024252 1 15939199655227330160 13839132 238 17895464848097044181 14648413 74 18264482880392083669 14817 1 14750629874845319418 14993402 34 17903636633088784925 15219456 202 18334576836893793329 15490181 7 18053363677010157800 15775835 57 18268991067023297336 161256 15 18335431118895039457 16945 1 18190452770983237225 17954114 43 18059848489248188620 17990270 104 18197490732038389375 20379382 53 18127715775848000745 20645476 183 17533223209338589084 20645477 56 18049723224682751280 20645477 70 18341322315662074135 20711985 344 16973924316951827514 20871998 184 17760377981655740778 21501502 16 18338793425489935649 21524375 3 18265889349148125520 21947302 44 18263067851971540093 23418878 81 18343292669909457924 23419403 2 17400423017935670346 23552423 10 18336540500331372385 23559900 14 17327721917701787002 2748010 2 18336271248504421521 3250762 1 18335705975227108529 5084963 1 17912930774803113409 528862 383 18340759382181496914 68250623 7 18041540529586822930 7364860 26 18341894039378937124 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 3.77 2.37 1.18 0.56 1.14 0.01 -1.82 -0.33 -1.47 -0.65 0 0.25 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 504.409 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 20 25 13 17 7 15 18 12 4 24 22 8 11 16 23 3 19 9 10 2 21 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.43 10 0.2 11 -0.2 12 0.78 13 -0.18 2 -0.57 26 0.37 27 0.37 28 0.18 3 -0.8 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 1 2 acceptor 1 3 donor 6 4 5 6 7 8 9 rings 13 0 0 0 0 0 0 0 1 2