68515635 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 8 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 2 2 2 3 3 4 4 5 5 5 6 6 6 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 21 23 7 8 26 7 11 9 11 13 22 37 7 9 12 10 24 25 14 15 16 13 17 27 28 29 18 30 19 31 20 32 18 33 34 21 35 21 36 38 39 40 41 42 43 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 39 40 41 42 43 -6.5116 -0.2247 1.7661 3.8994 3.8438 1.8935 1.1878 -1.0174 3.2896 -2.4785 3.1047 1.2667 3.7885 4.03 -3.2864 -3.026 2.031 3.4142 -4.6418 -4.3814 -5.1893 4.5211 -7.2795 -0.7514 -0.8328 -0.6732 0.192 3.2474 4.801 5.1142 -2.8717 -2.4062 1.5514 4.0183 -5.2112 -4.8023 2.898 4.5516 3.9958 5.5548 -8.3074 -7.3127 -6.9305 0.2116 0.1314 -1.0876 0.0324 -3.1174 1.3115 0.1144 -1.0524 1.2167 -0.7166 -1.0552 2.5552 -2.3648 2.3938 -0.7216 -0.3998 3.7154 3.6344 -0.4101 -0.0882 -0.0934 -4.397 0.1872 -1.7496 -1.5814 0.982 2.6624 -2.9248 -2.1851 2.3575 -0.9643 -0.3925 4.6778 4.5353 -0.4323 0.1581 -3.2936 -4.9359 -5.0249 -4.2523 0.4535 -0.8171 0.9393 0.3594 0.0026 -0.2917 -0.3292 0.6395 -0.0269 -0.1091 -0.0714 -0.1462 0.0437 -0.392 0.1642 -0.5952 -0.069 -1.0934 1.2868 0.2377 0.121 -0.9873 1.3931 0.2558 0.4506 -0.8431 0.7336 -1.0151 -0.3212 0.2737 -1.3682 -0.9777 -0.1572 -2.0683 2.1796 0.3884 0.1779 -1.9101 2.3641 0.9786 1.4026 -0.2764 0.1203 -0.5755 -1.279 -1.5587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0415773300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.7426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194682558510323846 10595046 47 18200310052436520207 10693767 8 18060150829972712758 11265709 11 18267304232130631026 12107183 9 18054517911243624377 12166972 35 18130503042182852987 12236239 1 17846784027170622405 12403260 363 18272934878357438641 12553582 1 18268716017819243918 12730499 353 18264497341409552963 13134695 92 18410293584307019934 13140716 1 18124031497536662376 13533116 47 18408887326130884987 13583140 156 18265625444983070307 13785724 45 18055081956060784742 13878862 14 18337933659163768653 13955234 65 18411138073730168258 14739800 52 17203036491346102056 14790565 3 17760936534022762860 15042514 8 17690284807539543066 15250474 111 17986658454343299703 16992752 21 18050577240712880958 17818456 19 17272871826123336689 17844677 252 18412554206321075953 1813 80 18128826235574832822 18335252 98 18266462204119375971 18681886 176 16630251415252304228 20157964 124 18341050809040570061 20369508 70 18335138657476946778 20511986 3 17703499008306276173 20612939 158 18342462568600565821 20645477 70 18411138043322843366 20832881 197 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2012.11.26 447.54 14.26 4.24 0.96 25.11 0.62 0.1 2.77 -0.9 -11.58 0.65 1.07 0.19 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.407 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 12 31 40 23 34 35 28 41 15 10 43 7 29 11 8 20 32 3 24 9 25 36 19 16 42 38 2 22 13 18 33 14 39 37 5 27 17 26 30 21 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.14 11 0.48 12 -0.15 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 0.08 22 0.27 23 0.28 26 0.4 27 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.36 4 -0.62 5 -0.9 7 0.41 8 0.51 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 5 cation 1 5 donor 3 2 3 7 cation 3 3 4 11 cation 6 10 15 16 19 20 21 rings 6 3 4 6 7 9 11 rings 6 6 9 12 14 17 18 rings 23 0 0 0 0 0 0 0 1 27