70089301 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 8 8 8 8 8 7 7 7 7 7 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 19 20 20 20 22 22 22 23 23 23 24 24 25 25 26 26 26 27 28 28 28 12 14 11 35 13 36 15 48 25 57 12 16 17 17 18 16 27 21 24 50 21 27 12 13 29 30 14 31 15 32 33 34 18 37 21 20 22 38 39 23 40 41 24 42 43 25 44 45 46 47 26 49 28 51 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 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 1 1 1 1 1 11 2 12 13 29 1 1 12 1 6 11 30 1 1 13 3 11 14 31 1 1 14 1 13 15 32 1 1 25 5 23 26 49 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 5.2854 5.1347 7.3861 6.1605 -10.1744 3.1135 1.1775 2.2908 -1.467 -0.1482 5.2397 4.6051 6.6718 6.4938 6.3291 2.1355 2.4888 0.9428 -5.2542 -6.4054 -0.2296 -3.8968 -7.7886 -2.7223 -8.9872 -9.1124 1.0888 -10.3578 4.7722 4.7391 7.2206 7.3058 5.4431 7.2132 5.6552 8.2839 3.0344 -5.3186 -5.3437 -6.3217 -6.3044 -3.8134 -3.8408 -7.9059 -7.8325 -2.7796 -2.7884 6.0608 -8.9185 -1.4786 -8.2323 -9.1649 1.1162 -11.2727 -10.3615 -10.3855 -10.1069 -0.8814 1.5418 0.9446 -3.5328 0.2594 -0.0429 -1.145 2.2419 0.3332 2.3071 0.2613 0.1893 -0.1424 -1.217 -2.6138 0.9102 -1.2607 0.2065 0.7804 -0.2279 0.9555 0.07 0.4263 1.0448 -0.5301 -1.4295 2.8582 -2.3068 -0.4667 1.1123 -0.4639 -1.2161 -2.6816 -2.9026 1.5278 0.6286 -2.1941 1.4022 1.4498 -0.845 -0.9029 -0.5998 -0.567 1.0842 1.0975 1.6856 1.6907 -4.4154 -1.1492 -0.6803 -2.075 -0.8125 3.942 -1.7064 -2.9336 -2.9657 0.7824 -0.9824 1.6794 0.2141 -0.7461 -0.3797 -0.2493 -0.164 -0.3018 -0.1424 -0.2408 1.0896 -0.2954 0.8007 -0.2642 0.3189 -0.2548 -0.1941 -0.2013 -0.1718 -0.1602 -0.1951 -0.134 -0.2039 -0.1327 -0.2735 0.9606 -0.2906 0.9146 1.7638 -0.8723 1.6905 -1.0002 0.9578 0.8957 2.5006 0.0146 -0.1752 -1.0726 0.6921 0.7418 -1.0189 -0.9997 0.7581 0.6677 -1.0723 0.7551 -1.0165 -0.3504 -1.1755 -0.1034 1.0504 1.8658 -0.3262 0.9208 0.0171 1.7884 -1.1966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042D7A5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.1897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.043 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 127 12396597251715590022 11607047 141 13110699198451709492 11796584 16 16660652868810371984 12592606 108 18335422366210697619 13685833 64 18409729556433000997 13885169 127 18408602527551380141 14170010 4 18413386553144256385 14216079 64 18410572859870026103 14251764 18 18059859472170744865 15183329 4 15285359483470732645 16120349 18 18131344250103845817 1754908 1 17203324538198079923 1818759 1 18334299769207773043 18335252 98 18411416194780564508 19301679 30 18200315403232736388 19841028 212 18115303359197446571 20721686 124 11314301733725838152 20812841 46 17775562057063375609 21130935 74 18269274564961129738 21267235 1 18411140221182466357 21315763 28 18408605864630108373 22224240 67 11815891258804238837 23569943 247 17904203624781272378 23576562 1 13118862093742530243 3178227 256 18343021107896699031 335352 9 18408325505463569653 3711267 37 9151177593356200599 4340502 62 15123504788341847220 5758199 1 10447927274511257677 59682541 35 18272083928892072793 59682541 52 13551469229429783088 636775 72 10951781760049472123 9937071 3 18410858759686899499 9962374 69 18339918333802411663 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.98 32.25 2.57 0.89 80.8 0.83 0.22 20.29 4.95 -2.87 -0.11 -0.54 0.08 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.95 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 18 48 89 91 39 36 75 28 37 38 84 59 85 78 20 93 43 30 68 19 55 49 47 10 57 76 83 7 33 51 60 67 94 86 70 65 46 40 26 31 29 35 81 79 25 34 58 92 80 88 74 32 5 16 90 87 45 64 12 22 50 21 42 27 13 71 72 6 61 53 69 44 73 77 56 11 41 8 82 9 15 63 17 52 24 14 66 23 2 54 62 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 2 -0.68 21 0.41 24 0.37 25 0.28 27 0.47 3 -0.68 35 0.4 36 0.4 37 0.15 4 -0.68 48 0.4 5 -0.68 50 0.4 53 0.15 57 0.4 6 0.05 7 -0.57 8 -0.57 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 cation 1 9 donor 3 6 7 17 cation 3 6 8 16 cation 3 8 10 27 cation 4 19 20 22 23 hydrophobe 5 1 11 12 13 14 rings 5 6 7 16 17 18 rings 6 8 10 16 18 21 27 rings 28 5 4 1 0 0 0 0 1 3