84265 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 8 8 8 8 8 8 7 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 11 12 8 24 10 25 12 26 13 27 14 9 14 23 9 10 16 12 17 11 18 13 19 20 21 22 15 28 29 30 1 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 1 1 1 1 8 2 10 9 16 2 1 9 7 12 8 17 2 1 10 3 11 8 18 2 1 11 1 10 13 19 1 1 12 1 9 4 20 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 1.6274 -1.0711 1.1946 0.3462 4.3251 -3.2509 -1.9967 -0.1961 -0.6838 1.2294 2.1494 0.3282 3.5618 -3.1701 -4.3935 -0.2207 -0.7685 1.5932 2.2177 0.0212 3.5632 4.0387 -2.0519 -1.0261 2.0373 0.6315 5.2208 -5.2757 -4.5197 -4.296 -0.8667 1.89 1.9995 -2.1965 -0.7854 0.9047 -0.7475 0.7647 -0.2399 1.2271 0.0131 -1.3832 0.3976 -0.1272 -0.8503 0.3112 0.2846 1.8863 -0.5525 -2.0209 0.9053 1.0391 -1.5641 2.3227 2.4793 -3.0849 -0.5169 -0.4916 -0.6594 -1.9265 0.6868 -0.8547 0.6991 -0.7898 0.2587 0.9531 -0.1037 -0.8268 0.2236 -0.5034 -0.3199 0.3827 0.1063 0.292 -0.2039 -1.8249 1.1849 -1.2999 -1.2581 1.2199 1.0758 -0.6411 -0.7061 0.0151 0.7661 -0.5169 0.5255 0.3335 -1.2731 -0.0348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001492900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.0768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.962 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18260552246534032191 11132069 177 18410291393536010640 11806522 49 18339641243502318639 12032990 46 18259989279363941826 12251169 10 18411702105867778171 124424 183 17458344156509626339 13380535 76 18410015455057591747 14251717 144 18410855477598421831 14993402 34 18410857693553581270 15219456 202 18194964037217083870 15775835 57 18410578426174073932 15848702 151 17988932115265727382 16945 1 18040439888593579238 17802600 8 18411133654209008641 17862501 102 18272366507733426315 18511873 20 18201722885463968216 193761 8 17760365492144122950 200 152 18271799155971107951 20201158 50 17966970521736493323 20511035 2 17974301111634776574 20588541 1 18335708238606425210 20671657 1 18121507009727556356 21501502 16 17970903362880271409 22344851 341 17826513253921353634 23402539 116 17989481914023610540 23463225 33 18260832604845574244 23493267 7 16298657318170862277 2748010 2 18047464530923478886 3286 77 18272366520423201393 528886 8 18336543905992583275 53655031 270 18335140864704579952 53812653 11 18341050808655454918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 268.5 6.44 1.78 0.85 1.82 0.13 0.02 -1.07 -0.8 -0.24 0.17 0.11 0.11 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 536.562 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 13 7 12 8 1 9 10 11 4 2 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.68 23 0.37 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 15 5 5 0 0 0 0 0 1 2