5283335 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 9 24 10 25 26 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 8 6 24 9 25 10 2 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 -5.2467 1.8283 2.9898 0.496 4.3438 -0.6702 5.5104 -1.973 -3.0196 -4.2588 2.0048 1.7837 2.7971 3.0381 0.3331 0.5401 4.5238 4.3157 -0.7069 -0.5094 5.3842 6.4495 5.5932 -2.0433 -2.9957 -4.2481 -0.6705 0.5784 -0.3588 0.0113 0.1466 0.9318 -0.7456 0.3918 0.1191 -0.4041 1.5611 0.7256 -1.3491 -0.4917 -0.9817 -0.1216 1.154 0.2335 1.0669 1.9234 -1.7544 -0.3374 -0.8208 0.2391 0.2639 -0.5425 0.3889 0.1794 -0.159 -0.3179 0.3436 0.0481 -0.0513 -0.4677 0.3208 -0.2849 -0.274 1.2653 0.2721 -1.2471 0.12 -1.4063 -0.0504 1.4363 1.136 -0.3918 0.3541 0.3349 -1.1401 -1.5422 1.3941 -1.379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509E0700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.7875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.308 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 10519985984591556514 11062470 55 8862942779637355188 11401426 45 11674881099896226156 114248 4 14634869755782893993 12714333 28 12179845009060329934 13690532 89 18260547818591477062 14123238 8 18272932730499140132 1420 363 18410296908595992858 14251718 22 16225768531880814850 14252887 29 17632304449650125918 15242439 84 12685095882237822964 15501527 16 9871743611394817695 15501527 24 13984664767168121051 17834072 33 18041001777885277084 17834076 25 8862942775442491252 18342897 14 13398630554215748530 187816 3 15068341207143445029 20605781 2 9655576313875136462 20645477 56 10519982668924231273 20645477 70 12829472724370123760 20719005 15 18411981356167318038 20724930 31 18410575093263576000 20724930 69 11096165240443471916 20767249 13 18113617889032533123 20767249 213 11095880471369217987 20828058 44 16988840609574408591 21119208 17 14706927349773329675 22485316 2 18409726253376154103 23402539 116 17385718080500153821 23402655 69 12252173083064218195 42 15 17775567541530532756 42788 4 18410292510243429196 449060 50 14549019879301717940 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 199.93 12.22 0.87 0.69 1.73 0.04 -0.01 -4.11 1.08 0.04 0.01 -0.09 0 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 359.474 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 128.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 82 24 71 63 79 74 31 48 40 26 60 66 68 22 12 87 4 93 46 39 59 2 90 77 13 23 35 25 42 64 38 15 41 73 20 95 9 8 75 83 61 88 7 72 30 96 47 65 81 36 28 91 70 43 58 5 17 3 54 18 32 78 6 76 85 37 27 52 49 55 89 21 84 69 57 86 14 94 33 92 51 29 45 10 67 80 16 62 19 11 34 44 50 56 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.57 10 0.5 24 0.15 25 0.15 26 0.06 6 0.14 8 -0.29 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 7 hydrophobe 3 2 3 5 hydrophobe 3 4 6 8 hydrophobe 10 0 0 0 1 1 0 0 1 1