40490669 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 8 8 8 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 1 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 23 5 6 24 7 25 8 26 27 9 28 29 10 30 12 31 11 32 13 33 34 15 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 20 48 21 49 50 22 51 52 23 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 4 1 6 5 24 2 1 5 1 4 7 25 1 1 8 6 30 10 11 32 1 1 9 7 31 12 15 35 1 1 17 15 44 19 20 48 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 45 46 47 48 49 50 51 52 53 54 -2.5675 5.0459 5.6441 -3.5839 -2.502 -3.5173 -1.3257 -4.4824 -1.6295 -4.1786 -2.8343 -0.7081 -1.9015 -0.5213 0.7426 0.3652 1.1756 1.7222 1.6692 1.8492 3.2215 3.4627 4.8542 -4.5864 -2.7506 -2.5033 -3.7672 -0.8886 -0.5682 -5.4828 -2.6534 -4.9363 -2.345 -2.9939 -1.0206 -2.3686 -1.7761 -0.039 -0.6382 1.3187 1.0009 0.5073 -0.1248 1.0989 1.6152 2.2508 2.342 1.9799 1.7388 1.0514 3.3351 4.0047 2.7291 3.2892 0.5679 -1.1974 0.5545 1.0099 1.9337 0.3923 2.2343 -0.746 3.1561 -2.0383 -2.52 3.5922 -2.8903 -3.3607 3.2123 -3.7466 2.5128 -4.2538 1.2658 0.4175 0.5884 -0.3617 -0.323 1.1694 2.7138 0.0699 1.1593 1.3049 2.7016 -0.4883 3.4999 -2.7905 -1.7876 -3.4028 4.2701 -3.6817 -2.0258 -2.563 -4.2214 4.1452 2.6705 -2.8803 -4.5268 3.0589 -5.1448 -3.4893 -4.5175 0.8429 -0.6288 0.5699 1.6232 0.4299 -0.1519 -1.3916 -2.242 -2.2924 -0.954 -1.3332 -1.812 0.0116 -0.9326 0.2363 0.2132 0.0457 -0.4175 1.0852 0.7398 0.2698 1.0241 1.4544 2.2786 0.9925 2.3013 1.0777 0.4133 -0.7601 -1.3997 -1.7071 -2.5174 0.2706 0.7559 -0.5538 -1.5743 0.5742 0.3377 0.248 -1.067 -1.0498 1.876 1.3402 1.4041 -0.3082 -0.3998 0.9593 0.1133 2.1107 2.0484 3.2158 0.3656 0.4152 1.855 3.2529 1.392 0.3462 0.0662 1.1666 -1.5484 -0.4254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269D6AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.3249 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17550950725043649367 12712778 12 18121754202723489474 13122387 1 18192123071249099627 13402501 40 18341334495355927495 13947920 24 18189914161242621692 14251740 79 18338814316369248998 14251757 17 18270694060511918094 14251757 5 18261683687275968182 15003188 3 18197506327481509007 23536364 44 18270412572766245942 5283178 26 18342184418160455943 9862886 166 18412545410391512692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.12 5.85 2.15 7.06 3.09 0.23 2.48 5.96 -1.34 -2.96 1.62 -0.87 1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 64 77 47 71 40 60 10 37 12 73 13 84 56 39 2 80 50 26 81 20 57 51 22 7 82 62 25 9 6 72 11 15 42 41 70 69 58 23 34 59 75 65 14 61 78 79 74 30 3 21 52 24 53 31 68 49 48 8 19 45 27 43 67 35 18 38 54 63 5 33 17 16 29 66 76 55 83 28 4 32 44 36 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.9 20 0.14 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 6 0.23 7 0.23 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe 23 2 2 0 3 3 0 0 1 1