5324072 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 35 35 35 8 8 7 7 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 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 13 15 16 6 20 14 21 11 13 12 18 19 9 10 13 12 22 23 11 15 14 24 25 16 17 17 26 27 28 29 30 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 35 36 37 38 -1.5026 -1.2229 4.3156 1.6965 3.6237 0.8557 -4.5792 -0.9805 -2.3968 0.1156 1.2556 -3.1949 -0.4941 2.5262 0.248 2.6329 1.5127 -5.266 -5.2852 2.2027 3.9371 -2.8384 -2.4947 -3.1464 -2.7113 1.6216 -4.913 -5.1675 -6.3366 -6.3093 -5.3301 -4.7942 1.3922 2.7638 2.8828 3.1226 4.8369 4.1356 -3.252 3.0605 2.5828 -2.6264 -0.4388 -1.5496 0.6043 -0.3777 -0.0409 0.5262 -0.2347 0.2478 -1.6461 0.3336 1.9229 1.7209 2.5052 -0.5028 0.9744 -3.144 -0.6657 -0.8934 0.7716 -0.6192 1.0756 3.5839 -0.6425 -1.4476 -0.2843 1.2927 0.1464 1.8254 -3.5349 -2.3805 -3.9672 -1.1989 -1.2852 0.275 0.1895 0.8335 -0.1183 -0.262 -0.3357 -0.0075 -0.3048 0.4189 0.6865 0.3396 0.0713 -0.5966 0.2013 -0.073 0.4707 0.0611 0.3287 0.3623 -1.5324 0.9727 -1.706 1.2152 1.4091 -1.27 -1.1304 0.4287 1.3884 -0.1846 0.4586 -1.3073 -2.2492 -2.0176 1.5953 1.5205 0.737 -2.2063 -1.7526 -2.2281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00513D2800000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.5951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17978228253500176858 10693767 8 18059568040874728831 10967382 1 18411703196551984200 1100329 8 18335412448768020258 11471102 20 18411980277777462633 12236239 1 17489315187704571201 12403259 415 18260833713416829869 12730499 353 18334579049345211299 12788726 201 18202567254618191144 13140716 1 18339358699004697330 13583140 156 17313667165047174889 14790565 3 18340218448236560929 14911166 2 18411990152081076862 15081414 286 18270409398321560705 16752209 62 18340211765287774144 16945 1 18411428284622931474 18186145 218 18413106169637384289 19591789 44 18339934713958670776 20645477 70 18272939331563258943 221357 26 18339631249646502557 22182313 1 18124893492761218662 22289505 5 18337097961564847437 2334 1 18051982712112505722 23402655 69 18343861143449745957 23419403 2 17680116639685274766 23559900 14 18271533112902036580 23566358 2 18127137591482427126 25 1 18337945787892494253 25147074 1 17977676311821364938 266924 87 18412547587081095561 2748010 2 18124606524558116954 2871803 45 18341331111064324341 3060560 45 18272086076233432446 335352 9 18410573989968762166 34934 24 18270115859203123984 4072396 5 18335966607001611432 59755656 215 18341617031944005804 7471813 234 18052235333425289575 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 428.3 8.67 3.92 1.05 7.28 1.49 -0.32 -3.25 -3.26 -1.69 0.95 0.14 -0.02 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 854.28 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 265.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 4 5 6 2 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.06 11 -0.15 12 0.27 13 -0.09 14 0.08 15 0.11 16 0.11 17 -0.15 18 0.27 19 0.27 2 -0.11 20 0.28 21 0.28 26 0.15 3 -0.11 4 -0.42 5 -0.36 6 0.44 7 -0.81 8 -0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 5 acceptor 1 7 cation 5 6 8 10 11 13 rings 6 10 11 14 15 16 17 rings 21 0 0 0 0 0 0 0 1 1