14113 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 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 26 10 7 21 22 5 6 7 14 8 9 10 15 16 17 18 11 19 12 20 13 23 13 24 25 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 4 5 6 7 14 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 1.9946 1.3343 2.416 0.8783 -0.5707 1.8376 1.0539 -1.5035 -0.8985 1.6984 -2.8285 -2.2236 -3.1885 1.0879 1.7651 2.8735 0.3808 0.7723 -1.2308 -0.2005 3.0491 2.7332 -3.58 -2.5065 -4.2206 1.8882 2.5417 1.7999 -2.7867 -0.8673 -0.4236 0.1859 -2.2781 -0.8204 0.3586 1.5641 -0.4149 0.7639 0.377 -0.9225 0.2407 -0.1093 -2.9864 -2.2746 -1.438 0.6576 -2.2163 -2.7031 -0.7167 1.3737 0.6909 3.4366 0.62 -1.4201 0.2328 -0.262 -0.0868 0.3378 0.347 -1.0206 0.9996 -0.2765 -0.8605 1.1597 0.2297 -1.3402 1.4291 0.1275 -0.1504 1.407 -1.8709 1.771 0.7908 -0.7322 -1.5842 2.0128 0.3555 0.2327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000372100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.4113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18337106873289267718 12326174 3 18040424478235168802 12423570 1 9032685904382343367 13898156 1 17918269844485587879 15775835 57 18271533107858028421 16945 1 18411412903991596915 17357990 137 17558857016900792385 20361792 2 18120369852489780758 20559304 39 18272371940756026315 20645476 183 18201719561607804335 20711985 327 18197492931225526022 20871998 184 9186097484793244236 21028194 46 18190742135772828369 21061003 4 18044656399469256483 21130352 189 18047470024139164469 21524375 3 18127413569011690484 228727 97 17845091960015863301 23552423 10 18342734126650751295 2748010 2 18047202018259034742 305870 269 18338794615000710776 3071541 236 17618767498569763328 353137 74 17987516099134626137 369184 2 15431144963206542333 63268167 104 18410293566736714800 6992083 37 17841715101877161395 7364860 26 18342174457862381554 81228 2 17254278921510426330 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 4.12 2.49 1.11 2.03 0.28 -0.11 -0.05 0.09 -2.92 0.12 0.33 -0.26 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 513.086 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 23 12 24 6 8 27 22 14 19 26 25 10 21 28 18 13 4 9 5 16 3 20 17 15 1 11 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.65 10 0.66 11 -0.15 12 -0.15 13 -0.15 19 0.15 2 -0.57 20 0.15 21 0.36 22 0.36 23 0.15 24 0.15 25 0.15 26 0.5 3 -0.99 4 0.14 5 -0.14 6 0.06 7 0.27 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 10 anion 6 5 8 9 11 12 13 rings 13 1 0 1 0 0 0 0 1 1