59868 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 16 7 7 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 12 14 14 14 9 13 5 11 22 10 13 13 30 31 6 7 15 8 16 17 9 18 19 10 20 21 10 12 23 24 14 25 26 27 28 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 2 7 6 15 2 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 2.1421 -2.4523 3.1625 4.7227 -1.0631 -0.3069 -0.3942 1.1457 1.0851 1.7959 -3.1934 -4.6507 3.4599 -5.4534 -1.0397 -0.818 -0.3015 -0.6116 -0.7543 1.1516 1.7143 -2.8906 -2.7977 -3.1514 -5.1091 -4.7084 -5.0469 -5.4449 -6.4945 4.9091 5.5287 -1.7913 0.7929 0.5535 -1.2221 0.7483 2.0076 -0.5487 2.0335 -0.4607 0.7021 -0.3549 -0.2805 -0.7201 -1.4597 0.7542 2.9184 2.032 -0.7044 -1.4221 2.3108 2.7968 1.6546 -1.2968 -0.3939 0.649 -0.268 -2.4075 -1.4825 -1.3869 -2.2123 -0.6265 -0.2266 -0.2533 0.1946 0.0944 0.1986 -0.2833 -0.313 0.2294 -0.1379 0.0833 0.2459 -0.2025 0.0455 0.325 1.298 0.0521 -1.3818 -1.3778 0.2427 1.2904 -0.3129 0.0708 -0.146 1.3413 0.1565 -1.2978 -0.042 1.4194 -0.0047 -0.0251 0.2532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000E9DC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.2372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.588 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 10231752309963172171 11471102 20 18410853291233136845 11543360 7 15864364561462462287 11806522 49 18409449193573017711 12032990 46 18411138013173370804 12251169 10 18131632296448571391 13690532 89 18410855464665858651 13862211 1 18410569574384166114 14115302 16 17603877722790424671 14251717 144 18411419535674432927 14252887 29 17917437496966777102 15196674 1 18410855447312111009 15375462 189 18131344215706677295 15477762 27 18410576197096583861 16945 1 18341884148586271036 200 152 18272650147521126435 20201158 50 18334860506466910563 20261772 1 18059572520472682071 20281475 54 18337678511724314216 20374829 77 18259981557397683643 20645477 70 18262516008966862113 20871998 22 18200883854986477470 21267235 1 18412551993906873710 21501925 9 18412542111107737969 221490 88 18190748728932905723 23402539 116 18335978671074265031 26918003 58 18342175562238572059 2748010 2 18053938451330317932 2871803 45 18260825969047469659 3286 77 18412544327385014465 33824 294 18410008870603350970 42 15 18413673513273751675 465052 167 18341337759557628159 5104073 3 18342171124899195512 7364860 26 18268992153671427560 76465 3 18115017498947856354 83771 10 18411136926794649141 8809292 202 18187650244925553627 94968 8 18408887338709747314 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.02 9.15 1.96 0.65 9.02 0.49 0.01 -5.57 -0.74 -0.64 0.02 0.08 -0.01 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 554.017 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 3 2 8 5 7 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 14 1 -0.08 10 0.05 11 0.27 13 0.46 2 -0.9 22 0.36 3 -0.57 30 0.4 31 0.4 4 -0.88 5 0.27 7 0.18 8 0.18 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 14 hydrophobe 1 2 cation 1 2 donor 1 4 donor 3 3 4 13 cation 5 1 3 9 10 13 rings 6 5 6 7 8 9 10 rings 14 1 1 0 0 0 0 0 1 2