5353667 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 8 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 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 5 6 7 32 24 56 24 6 7 25 8 26 10 27 9 28 29 11 30 12 31 13 33 15 34 14 35 36 16 37 38 18 39 40 17 41 42 19 43 44 20 45 46 47 48 21 49 22 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 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 5 1 6 7 25 3 1 6 1 5 8 26 3 1 7 2 5 10 27 3 1 9 8 30 11 33 13 2 1 10 7 31 12 34 15 2 1 18 15 45 20 49 21 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 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 -4.3693 -4.4935 -0.1528 1.7855 -3.532 -2.954 -3.6385 -2.3807 -0.8913 -2.3243 -0.3243 -1.8267 1.1578 1.7136 -0.5215 3.222 3.7369 0.4817 5.2406 1.6388 2.6449 2.9338 1.709 1.1443 -3.4336 -2.5439 -4.1146 -2.5881 -2.886 -0.2622 -1.7623 -5.3653 -0.9571 -2.3893 1.3673 1.687 1.4939 1.1942 -0.1191 -0.695 3.4418 3.7457 3.4984 3.236 0.2266 5.7715 5.513 5.5873 1.9002 2.3292 3.5801 3.7315 3.3168 1.9688 0.9381 -0.5074 0.4976 0.9038 -2.8784 -3.6367 0.9779 0.354 0.1998 1.1908 1.4173 -0.0098 2.3996 -1.2165 2.6252 2.44 -1.4176 2.6923 2.4687 -2.1084 2.6769 -1.6132 -2.3016 -1.5258 -1.3907 -2.7452 2.0468 -0.6462 -0.7701 0.7153 2.1652 0.7278 0.8824 0.9801 3.0874 -2.1099 3.6456 1.9516 1.4222 3.121 -0.4606 -2.0301 3.7191 2.0219 1.4504 3.1575 -3.1295 1.9773 3.6958 2.5136 -0.5972 -3.3271 -2.3875 -2.0456 -0.527 -0.8843 -0.7841 -3.7666 -1.1157 2.1263 -1.4343 -2.3484 -0.056 -1.2929 1.2245 -2.3718 -2.2773 1.9218 -1.5617 2.2315 -1.4814 -0.066 2.9439 0.0237 1.4459 2.0675 1.5325 1.6014 0.7241 -0.565 -1.4653 -1.8076 0.0831 -1.2503 1.0324 -3.3384 -2.4138 -2.8344 2.1889 1.7018 -1.0063 1.9704 -1.8245 -2.167 0.2785 0.6206 3.2983 3.8362 -0.2925 -0.6683 1.7733 2.136 1.786 0.879 1.2396 2.5576 1.8927 0.5014 1.2912 -1.11 -0.325 -2.401 -0.9788 -1.652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B0C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.2443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 16902092599375309731 13402501 40 17821997718706981384 20764821 26 17458638816803905037 23419403 2 18334577893777559936 238918 7 18115292484519152736 35225 105 17190416472712416157 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 7.57 4.45 3.32 0.08 0.75 0.16 -5.59 -4.21 4.27 1.39 -0.63 1.72 3.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.403 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.1 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 35 60 101 88 48 38 120 110 14 109 82 94 12 28 41 79 107 89 36 20 50 87 21 56 52 37 39 3 43 47 104 70 17 92 100 106 26 102 31 40 15 99 122 57 114 105 63 44 8 108 71 34 91 98 103 67 18 121 51 112 76 85 80 55 24 19 123 5 59 13 97 84 4 65 32 30 69 73 46 124 2 22 86 113 90 64 45 117 78 72 16 6 58 111 66 27 42 118 83 77 61 96 115 25 33 74 119 29 116 9 68 23 53 54 11 95 62 75 49 10 93 7 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 45 0.15 49 0.15 5 -0.05 56 0.5 6 -0.05 7 0.51 8 0.23 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 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe 24 3 0 3 3 3 0 0 1 1