53384691 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 7 8 8 8 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 3 4 5 10 7 14 6 12 9 11 9 11 14 13 16 17 15 13 28 29 21 22 23 19 30 20 31 19 20 24 32 33 34 35 36 25 37 26 38 39 40 41 27 42 27 43 44 2 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 39 40 41 42 43 44 1.5067 -4.7897 1.7087 1.9742 -0.0943 -0.6359 -3.7881 -2.8851 -1.9032 2.5548 -2.6597 -0.9707 -2.1687 -4.2395 -1.4075 3.1254 2.7977 4.1819 3.9389 3.6113 -5.1697 -0.6484 -0.9504 5.0525 0.5679 0.2658 1.025 -0.6889 -3.0871 2.9416 2.3553 4.3771 3.792 -5.3683 -6.1275 -4.763 -0.9896 -1.5257 6.096 4.7543 4.9794 1.159 0.623 1.9724 2.6808 -0.9708 3.1829 3.5477 2.2645 1.0799 -1.9283 0.1557 1.2025 1.2235 -1.2317 3.1244 2.4556 0.2662 -1.9196 0.8189 0.4959 -1.0409 -0.3134 -0.6362 1.4001 -1.7487 -2.7585 -2.2511 -2.4168 -3.4266 -3.2558 4.1175 2.8382 1.3671 0.7867 -0.6195 -1.1956 1.8161 1.092 2.1928 -1.106 -2.9013 -1.9702 -2.9805 -2.7538 -2.2842 -4.0784 -3.7753 0.2232 0.2988 1.6017 -0.8776 -0.0546 0.2765 0.1932 0.0254 -0.1271 0.1708 0.0304 -0.6488 -0.7113 0.1974 -0.1142 -1.0361 1.3358 0.0875 -1.0778 1.2941 0.2895 -1.2718 0.902 0.0428 -1.4133 0.7607 -0.397 -0.9713 -1.1321 -1.9556 2.2842 -2.024 2.2081 -0.7028 0.7213 0.9249 -2.08 1.8138 0.2156 0.8036 -0.9276 -2.3147 1.5526 -0.5068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E95F300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.5175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17043430507601631975 10759866 29 18115038505991337540 11513181 2 18057329598419714766 11578080 2 17057234751238311618 12156800 1 16755581391100553268 12422481 6 18267886032843227851 12553582 1 18193545890740343804 12592029 89 18410580595807844123 12633257 1 18411143502268175721 12788726 201 18270698484459854444 13122387 1 15889398942557525132 13140716 1 18340203089670250505 13402501 40 18341333301544858118 14178342 30 18055640520826099520 14251751 93 18263640659027977406 14251757 5 18336281102009036766 14725015 67 18336818719443395555 16110190 28 18338506539165616840 17093844 170 18341331111338059274 19319366 153 17676486198662118546 19591789 44 18409730707473485351 19930381 70 18048875496199926426 20905425 154 17909267983980827558 23559900 14 18412265055774019204 3052486 1 18118972386881685222 3298306 158 18265883662754052029 338550 245 18262244291776144068 3524813 1 18130217160543458954 3680242 22 18264215711887996395 392239 28 18189353315702402187 508706 21 18192995906971241303 59755656 215 18195245503435132942 6138700 20 18339364063261009806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 8.61 4.7 1.17 1.52 0.68 -0.02 -1.25 -0.82 -0.72 0.07 -0.78 0 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 34 18 24 14 38 39 29 11 6 25 20 28 37 26 12 23 32 30 4 17 31 40 21 3 35 8 2 36 5 16 19 13 22 33 27 15 7 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.29 10 -0.01 11 0.23 12 -0.3 13 -0.15 14 -0.04 15 0.05 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.02 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.65 42 0.15 43 0.15 44 0.15 5 0.58 6 -0.71 7 -0.41 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 2 7 8 11 14 rings 5 5 6 9 12 13 rings 6 10 16 17 18 19 20 rings 6 15 22 23 25 26 27 rings 27 0 0 0 0 0 0 0 1 1