547499 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 7 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 12 33 34 6 7 8 12 6 9 10 15 7 9 11 16 8 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 13 30 14 31 32 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 2 13 30 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 29 30 31 32 33 34 35 36 37 2.3073 0.4146 -1.4136 -1.5594 -1.8913 0.0952 -0.0501 -0.3811 -1.8514 -2.1815 -2.3265 1.9164 2.7063 4.2149 -1.6275 -1.8761 -2.4429 0.6039 0.3953 0.1729 0.453 -0.0953 -0.1713 -2.9225 -1.3232 -1.89 -3.2583 -3.4059 -2.1389 2.1255 2.4401 2.5257 2.3718 3.2454 4.6105 4.4848 4.7148 -1.6336 -0.1582 0.1329 1.3628 -1.1344 -0.0737 1.1528 -1.3374 1.4372 -1.0475 0.1762 -0.3637 0.8119 0.6745 0.1911 2.2933 -1.9752 0.7645 -0.9839 1.1286 2.0327 -2.2942 -1.4229 1.6059 2.2905 -1.9833 -0.9221 0.3232 0.1213 -0.4265 1.7504 0.9417 -1.5354 -1.8861 -0.1605 0.5212 1.585 0.1833 -0.2117 1.5196 -0.6753 -0.6057 1.2997 -0.8891 -0.8199 0.8327 0.9018 -1.282 -0.4266 0.1675 0.0058 2.5928 -1.1597 -1.0408 1.7854 1.8319 -1.9634 -0.4764 -0.366 -1.8941 0.9983 1.2758 1.3944 1.069 -1.1535 -2.3614 -1.5022 -0.3264 1.238 1.1955 -0.1255 0.592 -1.044 0.3527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00085AAB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.1049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 48.037 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10948715 1 18123753058843503345 12138202 97 17676753332120450847 12423570 1 13083928946378820405 12491281 212 18339642239560256332 12932764 1 18337964402428428734 13024252 1 15719389551267652605 13214271 11 18040717000015529004 13571099 52 16009572582618504207 14817 1 16627469663660585537 15775835 57 18342461417649427288 16945 1 18201144568027884427 200 152 18272361014237925558 20525323 117 18335702762501744448 20645464 45 17167863045616919456 20653085 51 18194116318020616501 21501502 16 18341044108437881646 21524375 3 17321823054476015101 2306618 200 18272366464757425304 23236772 104 18341896315637705555 23402539 116 16805873104553027711 23419403 2 17483095426071521283 23559900 14 16805870871766093736 2748010 2 18262525796896883534 369184 2 17821445746504832264 5084963 1 18408046207935122314 528886 8 18338222826051813869 8030462 33 16487251028644860582 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.13 4.59 1.54 1.32 5.45 0.08 -0.21 -0.51 0 -0.28 0.11 -0.8 -0.07 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 602.411 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.99 12 0.27 33 0.36 34 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 1 donor 1 14 hydrophobe 6 2 3 4 6 7 9 rings 6 2 3 5 6 8 10 rings 6 2 4 5 7 8 11 rings 6 3 4 5 9 10 11 rings 14 1 0 1 0 0 0 0 1 1