53383350 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 33 34 35 35 36 36 38 38 38 12 13 24 34 37 38 8 11 13 12 29 45 16 17 9 12 39 10 15 14 18 16 19 17 20 22 21 40 23 24 25 42 26 41 21 43 44 27 46 28 47 30 27 48 28 49 50 51 31 32 33 52 35 53 36 54 34 55 56 37 57 37 58 59 60 61 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 8 5 9 12 39 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -1.4217 1.7049 3.7771 -7.9218 0.7597 -2.63 2.6501 -0.2207 0.3087 1.4789 0.7442 -1.4805 1.6714 1.9229 -0.4134 1.6836 2.6864 2.2182 -0.1823 1.1835 0.0231 3.093 1.6835 3.7541 3.3786 -0.1729 3.8152 0.7595 -3.9752 4.7837 -5.0126 -4.2642 5.4842 4.8328 -6.3388 -5.5903 -6.6277 -8.1453 -0.4566 -1.3221 -0.9489 1.9117 1.5061 -0.5386 -2.5125 3.4527 2.412 3.9354 -0.8981 4.7171 0.7686 5.0073 -4.8013 -3.5163 6.3548 4.9871 -7.1427 -5.7449 -7.7613 -7.7494 -9.2292 -0.4613 0.421 -0.3801 -0.2544 -0.6347 0.407 -2.6792 0.4192 1.7863 2.3111 -1.8039 0.0751 -0.4994 3.5974 2.519 -2.8062 -1.6135 1.5877 -1.9918 4.3208 3.7838 4.1222 -3.9791 -1.4982 2.1247 -3.1632 3.3895 -4.1583 0.2388 -2.3435 0.6207 -0.3089 -1.7039 -0.5131 0.455 -0.4744 -0.0925 -0.8202 0.4938 2.174 -1.2664 0.622 5.3113 4.3547 0.8286 5.1091 -4.762 1.5601 -3.2989 3.808 -5.0708 -3.3021 1.0485 -0.6234 -2.0653 0.3058 0.7543 -0.9048 -1.844 -0.1788 -0.8762 1.1953 1.3846 2.5184 0.9727 -0.4673 -0.6205 -0.008 -0.7028 -0.3337 -0.906 -1.276 0.0921 0.5764 -0.5168 0.6087 -1.0101 0.726 -1.8559 -2.3144 0.4331 0.9913 -1.0891 -1.7788 1.7461 -2.4142 -3.0737 -2.0315 -2.8054 -0.2151 2.0889 -1.0659 1.0349 3.1392 3.3634 -0.6667 1.4341 0.5834 2.2633 -1.7692 1.0878 -2.5625 -2.2393 0.7471 1.7251 -1.5391 -0.8053 -1.5799 -3.1564 -3.8708 -2.4685 -3.3938 1.6426 -2.0425 1.749 3.667 4.0507 -1.3337 2.4178 2.3259 3.058 2.4083 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17410747561318114432 11297750 10 17625544480100902870 11445158 3 18263345001626190237 11578080 2 16516555272377572108 12058002 1 18198081212695541587 12977781 61 16371592399781934752 131258 43 18119264865707403470 13636023 51 17531532087208380701 13782708 43 17603585227892867187 140371 6 18340491045599324555 14840074 17 18270942593136499130 14863182 85 18202566150679408934 14955137 171 18411415112121745358 15324884 4 17909252595139367254 15840311 113 16917066608633765939 17980427 23 18198885050300925967 18365409 1 17200764926288528327 18393751 57 18196908081888133962 19315092 285 15431698911372710280 19319366 153 18043254754546998772 1979834 28 18202563943266756443 20505436 4 18119536689575699140 20600515 1 17608360251635302196 21344244 78 18343865494267448193 21927370 108 17824805777700530882 2260408 40 17916593025261295611 244849 19 16517342514065432158 25019877 29 17560216073856271414 255183 313 17771874256773307050 3380486 145 17981570871969224116 3380486 77 17750236906993200250 3411729 13 18041849530967079604 44802255 64 16448456049887518916 469060 322 17758067685147704378 484985 159 15293479171342890170 7399639 24 17841693137651974722 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.6 13.55 5.48 3.2 34.97 2.12 -0.64 -2.66 -11.87 -7.85 3.77 -4.06 -2.57 -2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1676.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 14 19 21 7 17 28 9 3 16 24 26 11 13 20 25 10 8 22 4 6 18 27 15 23 5 2 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 55 1 -0.57 11 0.12 12 0.57 13 0.63 15 -0.15 16 0.18 17 0.53 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.12 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.01 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.63 8 0.5 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 3 24 30 33 34 rings 6 10 14 18 22 25 27 rings 6 11 16 19 23 26 28 rings 6 29 31 32 35 36 37 rings 6 5 7 11 13 16 17 rings 6 9 10 14 15 20 21 rings 38 1 0 1 0 0 0 0 1 3