2444 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 38 39 40 35 8 7 6 6 6 6 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 20 19 4 7 8 13 14 5 6 21 9 10 11 12 8 22 23 24 25 15 26 16 27 17 28 18 29 30 31 32 33 34 35 19 36 19 37 20 38 20 39 40 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 4 2 5 6 21 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 38 39 40 5.9624 -0.8007 -4.4594 0.1093 1.5473 -0.1859 -2.1461 -3.0619 2.5098 1.8603 0.0941 -0.728 -5.3375 -4.6484 3.8328 3.1832 -0.1775 -0.9995 4.1696 -0.7241 -0.0624 -2.2103 -2.4724 -2.9197 -2.7578 2.2597 1.1104 0.5146 -0.9239 -6.3886 -5.1393 -5.2154 -4.2254 -4.2324 -5.7172 4.5891 3.4294 0.036 -1.4185 -0.9341 -1.7391 -0.9885 -1.4346 -0.0993 -0.5035 1.3298 -0.6993 -1.6839 -0.2156 -1.149 2.354 1.5783 -2.373 -1.5373 -0.5862 -1.5197 3.6702 2.8946 -1.2384 3.9405 -0.2034 -0.8223 0.3143 -1.5707 -2.7116 0.2873 -1.3683 2.1562 0.788 -2.1512 -3.4136 -2.2803 -0.6782 -2.4629 -1.5172 -0.3603 -2.0248 4.4846 3.106 4.9655 -0.4779 -0.0454 -0.0465 0.5876 0.3262 0.1819 0.3111 -0.3982 1.2759 -0.8558 1.0689 -1.0664 -0.7446 1.4 1.035 -1.0967 0.6953 -1.4399 -0.1513 -0.559 1.6694 1.3974 0.0679 -1.4808 -0.1571 2.2051 -1.6097 2.0502 -1.7852 -0.5292 -0.4626 -1.8296 1.9297 1.8144 1.6466 1.7823 -2.0272 1.3815 -2.4194 -0.8505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000098C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.8475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15980638839818293353 11101153 10 18261971712695075276 11265709 11 18409738369257388963 11809386 21 18118405043156043314 12553582 1 18336254712976031283 12788726 201 18187923937416424858 13009979 54 18130240362389237627 13134695 92 18265332983579866765 13149001 5 17824550905044922027 13681431 1 18191879022337948073 13899415 180 18338218471166310319 14347329 18 16010964569562859543 14347332 77 18337390418963142870 15420108 30 17407095026017361376 15885798 251 18411419518347007291 17357779 13 18269254846956113045 17539 30 18337668590550437749 1813 80 18412269466705243687 18222031 100 18340482356643614699 20097449 115 18335980960597788905 20600515 1 18189639239774431991 21049683 271 18117851116179162172 21202864 24 18053960462990607745 21304303 282 17324035332000395884 21426921 1 18265617581071550462 21641784 216 18188510007399989676 22182313 1 18194374853487763576 22849341 161 18267889296690779323 22907989 373 18339925888217687332 23402539 116 18261116235996535910 23419403 2 17900507315516847212 23557571 272 18339362968276094262 23559900 14 17552073997390985630 23845131 108 17405440896905249561 283562 15 18334577889298242994 314173 85 18410854373623151771 4409770 3 18191299373973653805 5486654 2 18048872997051329749 57262259 84 18339923710247092716 59755656 520 17759522170925900692 6049 1 18059001788602490200 621550 34 18130495414732391650 621550 5 18131913754303383656 6442390 28 17549837581279573841 68521 5 18335417928765675805 70251023 43 18408610253664601154 7164475 11 18263086531053413894 7364860 26 18052257590093426009 7399639 24 18201423784622132330 77188 2 18341050808481907585 81228 2 18263657172760285097 9841814 1 18115575097392833771 9925002 15 18116734944379130637 9971528 1 18270959163072893387 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 406.68 9.81 4.17 1.29 2.75 5.32 0.04 -13.18 -0.5 -3.92 -0.71 -0.08 0.24 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 836.921 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 240.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 16 9 11 6 15 3 5 10 22 19 14 8 21 13 2 18 7 23 20 12 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.27 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.11 2 -0.56 20 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 0.57 40 0.15 5 -0.14 6 -0.14 7 0.28 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 acceptor 1 3 cation 6 5 9 10 15 16 19 rings 6 6 11 12 17 18 20 rings 20 1 0 1 0 0 0 0 1 1