10446295 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 17 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 14 14 15 16 16 17 17 18 19 18 11 7 8 11 9 10 12 13 14 31 13 15 9 20 21 10 22 23 24 25 26 27 13 28 29 30 15 16 17 18 32 19 33 19 34 1 2 1 1 1 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 2 1 2 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 31 32 33 34 -6.2722 1.2629 2.133 4.5806 -1.3309 -0.6146 3.3701 2.1053 4.5982 3.3667 1.0755 5.7765 -0.2813 -2.4272 -1.9543 -3.7513 -2.8412 -4.6204 -4.1754 3.3881 3.3674 1.231 2.0201 4.6259 5.495 3.3473 3.3529 5.7833 6.6801 5.8465 -1.3095 -4.0823 -2.505 -4.8632 0.3423 -2.5558 -0.4357 1.0031 -1.339 0.2579 -0.8723 0.9869 -0.4468 1.3854 -1.3472 1.416 -0.8102 -0.555 0.4346 -0.6243 1.4217 0.3663 1.372 -0.4173 -1.9583 1.2048 1.561 -0.9973 -0.7218 2.4708 0.911 2.5022 1.1692 0.9376 -2.1594 -1.4117 2.2072 2.1357 0.775 0.0295 -0.2978 0.0994 0.5692 -0.8006 -0.945 0.0644 -0.1424 0.8345 -0.1216 0.8326 -0.1197 0.3161 -0.5412 0.7501 -1.003 0.2809 -0.5802 -1.9432 -1.0845 0.6847 -0.8659 0.8075 -0.7103 0.9898 1.825 0.9762 0.264 1.8162 1.1604 1.419 -1.6721 -0.937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F65D700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.4146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114461253628404968 11132069 177 18114184137795099133 11595378 159 16878215377370624005 12236239 1 16630528418824869397 12251169 10 17676486176501284476 12403259 415 18334575702795580668 12507560 40 18261673671380299679 12730499 353 18341058444817624326 12916748 109 18407761421765713648 13081056 2 18410857637681953245 13214271 11 18333730238973927871 13288520 33 9367349245233299641 13402501 40 18409445890569736904 13914758 101 14056989504705165671 13955234 65 18268712714599217562 14341114 176 18260551112710307776 14366163 111 16128650855879738034 15048467 5 18060424595345826889 15219456 202 18335701607155697839 1813 80 13335012747567633346 18186145 218 18202569488369923614 193927 3 11530757055703489464 19784866 170 18259985967896508485 200 152 17988922262995430095 20645477 56 18410572915704594479 20645477 70 17917436376296915254 21033648 29 18339910563416009985 22079108 93 18341894116946928123 22224240 67 18408324410927566515 22854114 59 18408887338720212349 23402539 116 17749668580162931559 23402655 69 17703788141604872948 23559900 14 17823425885342682670 2916195 48 18271518797327418992 3545911 37 18410578374618622702 4325135 7 18060134388758651695 449060 50 18410576167337787519 465052 167 11386374729056656497 474 4 18202001066480454768 5104073 3 18042407920398248313 542803 24 16702303446800928085 59682541 35 18188216506878820857 59682541 52 16414937291938710844 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 367.09 12.83 1.74 0.94 0.46 0.4 -0.03 -5.25 2.95 -1.03 0.04 0.18 -0.16 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 781.679 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 7 10 17 11 6 12 14 3 13 9 16 5 15 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 0.27 11 0.71 12 0.27 13 0.1 14 -0.15 15 0.23 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.57 3 -0.66 31 0.27 32 0.15 33 0.15 34 0.15 4 -0.81 5 0.03 6 -0.57 7 0.3 8 0.3 9 0.27 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 2 acceptor 1 4 cation 1 5 donor 3 5 6 13 cation 5 5 6 13 14 15 rings 6 14 15 16 17 18 19 rings 6 3 4 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 3