54686104 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 8 8 7 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 12 45 10 4 7 10 5 26 27 6 28 29 8 30 31 11 15 14 32 33 10 12 13 12 16 17 34 35 19 36 37 18 38 20 39 21 22 20 40 41 42 43 44 23 46 24 47 25 48 25 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 44 45 46 47 48 49 50 1.1165 -0.6548 1.4025 1.5499 1.2073 -0.2286 2.4247 -0.5187 0.1524 0.2566 2.2924 1.1195 -1.0982 -1.9323 3.5534 3.2754 -2.3105 4.5267 -2.2024 4.3843 -2.517 -3.2313 -3.6443 -4.3585 -4.565 2.5584 0.8829 1.3378 1.8936 -0.9368 -0.3926 -0.3714 0.2067 -1.2447 -1.0151 -2.6632 -2.098 3.7261 3.1984 5.3909 -1.5151 -2.0809 -3.2253 5.1351 0.2886 -1.8099 -3.0962 -3.8055 -5.0772 -5.4431 -3.2734 -0.1057 0.3454 1.5962 2.8218 2.7846 -0.0354 3.9972 -1.7164 -0.4248 -1.2361 -2.0911 -2.5038 3.9955 0.7771 -1.5691 -1.9139 0.4197 5.1607 -0.7499 -2.0902 -1.1891 -1.5416 -0.6406 -0.8169 1.6646 1.5786 3.7179 2.9285 2.7604 1.8805 4.9167 4.0224 -2.5641 -3.5549 4.0194 3.0591 1.7017 -2.481 1.0584 5.1427 6.1164 5.1092 -1.0305 -3.7518 -2.655 -1.0536 -1.6795 -0.0789 -0.3904 0.9032 -2.1765 -1.2055 -1.9485 -1.1069 -0.5728 -0.2781 0.3153 -0.6586 -1.4096 0.443 0.1921 -0.9537 0.9012 -0.0568 1.3943 -0.2956 0.8754 1.8407 1.6058 1.0726 -1.0522 1.6842 -0.4407 0.9276 -2.3712 -2.8193 -1.7261 -0.2613 -1.4093 0.0235 -0.2645 1.1382 -2.0411 -0.6556 0.0841 1.4474 -0.5974 1.9825 1.0316 2.6923 1.3211 2.2265 2.3386 0.7462 1.674 -2.1216 2.7494 -1.0302 1.4036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342719800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.7536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.543 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18047472519895237908 12633257 1 18041288754852705259 12788726 201 18339375157504524332 13140716 1 17970626517984249359 13583140 156 17830177162184742179 13965767 371 17769404663288409955 14790565 3 17100878817663831788 14955137 171 18264501744015314554 15238133 3 18187372012733281247 15338160 23 18340193087060794152 15475509 84 18260554433115679505 17974551 9 17533786167470722755 17980427 23 17701814616848575007 19734167 9 17910965638281754417 20600515 1 17916315020032577800 20739085 24 18040435499506566926 21041028 32 18334568028121753486 21344244 78 18410007771424130587 3052486 1 18265070058208549364 345986 75 18188469337985184050 35225 105 17843385298736774009 392239 28 18122602089460526368 5282274 181 17690283707389728672 563151 40 17830758469134478106 56638632 10 17622141882307136848 653340 110 18126852595070734577 7226269 152 17906189686663320964 84936 182 17471574798885721012 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 497.77 7.53 5.42 1.84 0.4 9.31 0.13 -2.98 -3.7 3.79 -2.39 0.02 0.4 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1058.101 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 276.3 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 16 1 78 44 98 93 70 86 68 56 92 9 96 26 60 66 95 94 40 52 64 71 36 38 58 88 65 14 30 34 82 8 76 63 47 74 85 29 77 3 22 37 89 33 55 35 53 73 69 25 81 15 57 97 54 83 4 75 23 5 32 45 46 41 80 13 12 31 61 84 21 59 28 91 7 11 20 17 51 24 18 10 48 67 43 62 39 72 49 6 50 79 87 19 27 90 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 0.62 11 0.03 12 0.05 13 0.28 15 -0.15 16 -0.15 17 -0.14 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.48 38 0.15 39 0.15 4 0.3 40 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 7 0.12 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 19 hydrophobe 1 2 acceptor 4 5 6 8 14 hydrophobe 6 17 21 22 23 24 25 rings 6 3 7 9 10 11 12 rings 6 7 11 15 16 18 20 rings 25 0 0 0 0 0 0 0 1 3