5311211 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 51 23 5 6 7 24 11 25 26 8 13 10 27 10 12 14 28 29 30 17 31 15 32 33 18 34 19 35 36 22 37 38 17 20 39 40 41 19 42 43 21 44 45 23 46 47 48 49 50 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 4 5 7 6 24 2 1 6 4 8 13 18 34 1 1 11 5 31 17 16 41 1 1 18 13 42 19 43 14 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 3.8738 -2.9221 -0.8567 2.7341 2.5122 2.4492 4.1792 3.7047 -3.4964 4.7352 2.8263 -4.8029 1.3135 -2.3213 -5.9325 0.588 2.0058 0.0904 -1.0462 0.3111 -1.1391 -7.2227 -1.5836 2.1325 3.15 1.5079 4.7214 -3.236 -3.6543 5.7468 3.8378 -4.6499 -5.0817 1.2885 -2.1762 -2.5755 -6.1062 -5.6462 0.2871 -0.0602 2.3768 0.0559 -1.0651 0.978 0.5602 -1.7962 -1.2712 -7.0903 -7.5541 -8.0166 -3.2171 -3.3495 1.928 1.168 -0.0362 0.5085 -1.5033 0.0549 -2.1625 -1.7904 -1.1199 1.9615 -1.1472 -2.1728 -1.5626 -1.3839 2.8772 3.0069 -1.5371 -2.2123 3.6099 3.4986 -0.7139 2.0782 0.5211 -0.0513 0.318 0.9902 -1.3925 -2.869 -1.3008 2.1786 -0.0698 -1.5606 -3.2513 -0.4839 -1.9715 -2.4598 -0.9911 1.8331 3.3012 4.0079 -0.4595 -3.2949 3.2121 4.6724 3.9297 4.0717 0.3687 -1.1051 -0.8969 1.0136 -0.8447 -1.0039 -1.556 -0.0758 1.3315 -0.1956 -0.4772 -0.6385 0.1917 -0.7931 1.5516 0.6668 0.0324 1.1482 -0.3366 0.8911 1.3667 0.4629 0.6903 -0.4289 -0.9093 0.1086 -1.1824 -0.8048 2.0336 1.7132 -0.5253 -0.7976 0.0626 -1.1138 1.8905 0.8028 1.6434 -0.1037 1.2868 2.1338 -0.4548 -1.3192 0.7926 1.6687 1.57 0.5433 0.5861 -1.2048 -0.3149 -0.1448 -1.8332 0.2026 1.0758 -0.6222 -1.2009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510AEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.1024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17758966917870339492 108634 29 18124312710441318182 10864689 126 18119515545799607221 12293681 4 17838895928441458950 12788726 201 18041000613527374146 13075007 39 17533510177826132163 13402501 40 18336260227750377761 13533116 47 18129945701926361361 13965767 371 17766535217234374656 15003188 3 18042401494826252473 15081414 286 18336550529349131289 15210252 30 17896047701018560316 15420108 30 17695050490329177952 17357779 13 18335698364518595431 1979834 28 18123185968483521985 221357 26 18411703153576411575 23352939 185 18341901787885087307 3014063 31 18408884040528317817 3524813 1 18410571807698088314 513532 50 17914628377817315421 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 11.36 4.76 1.33 19.92 3.5 -0.14 -7.89 0.78 -2.25 0.5 -0.45 0.71 2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 10 29 87 63 86 61 17 27 70 26 72 55 2 13 40 25 31 34 47 80 24 92 38 66 60 68 81 19 65 89 41 49 15 52 3 44 76 58 71 9 82 21 20 69 64 88 36 48 32 11 23 57 30 12 16 56 37 7 90 59 42 8 62 46 83 33 43 75 39 54 91 6 51 4 73 78 14 28 50 22 84 79 45 5 18 53 74 85 35 77 67 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe 23 1 1 0 3 3 0 0 1 3