59098328 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 57 8 8 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 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 23 23 23 5 44 15 4 5 24 25 6 26 27 7 28 8 29 30 11 31 32 33 34 10 12 35 36 14 37 38 13 39 15 40 41 16 42 43 18 45 23 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 55 56 57 1 1 2 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 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 7 3 28 2 1 7 5 31 11 13 39 1 1 14 10 45 18 17 49 1 1 16 13 46 20 19 52 1 1 21 17 53 22 19 54 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 55 56 57 0.9838 -3.7318 3.132 3.955 1.6429 5.4202 1.404 6.2356 -3.6454 -3.5954 0.7421 -3.4494 0.1272 -2.2733 -3.5485 1.032 -1.295 -1.2477 -0.076 0.9414 0.0318 0.5796 -3.3653 3.5689 3.2157 3.5315 3.9014 1.2174 5.853 5.4876 1.7906 5.8469 6.2151 7.2789 -2.9027 -4.622 -3.8559 -4.3745 0.6415 -2.4611 -4.2092 -0.7159 -0.3217 0.0336 -2.1514 1.7768 -1.9991 -1.6877 -0.3388 -0.8177 -0.6357 1.6251 0.6036 1.5378 -2.3605 -3.4905 -4.1155 -1.0202 -1.7437 -0.6598 -0.5204 -0.9625 -0.2106 -2.2504 -0.0334 0.4422 1.5022 -2.3209 -0.9971 -1.1898 1.5465 -2.0368 -0.5156 3.2358 2.3199 1.7208 0.7816 3.5132 2.8707 -3.4716 -1.4453 0.2626 0.2824 -1.4446 -0.1021 -1.022 0.7049 -3.1656 0.7932 -0.9428 0.1871 0.6692 0.5159 2.4817 1.2882 -3.3068 -1.108 -1.237 -1.6146 -0.4972 -1.1432 0.913 -1.1258 2.8852 4.2038 2.305 1.2294 2.1357 1.1752 4.333 3.2267 -3.6076 -4.1295 -3.7314 -2.6587 1.6676 -1.6179 -0.3301 -1.3947 -0.6431 -0.6547 0.6279 -0.1341 -1.2425 0.5115 -0.6161 1.2924 -1.952 0.4874 2.2827 -0.3768 -1.5653 2.0334 2.6129 0.2803 1.3244 0.0653 -2.2496 -2.208 0.2851 0.2565 -0.8698 -1.2396 -1.2423 -1.0954 1.2312 1.2369 0.3813 0.6382 0.3619 -0.8253 -1.985 0.963 -1.0757 -1.3685 1.8528 0.5772 -2.4903 -2.8265 2.788 0.3843 -0.7152 -2.1619 1.4077 2.8822 3.3615 -0.1521 1.6966 -0.342 0.9297 -0.6855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385C4D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.9041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 49 18191276387361771210 12054548 360 18410292510465085763 12156800 1 17243265422651515132 14251757 17 18413105048461074528 15003188 3 18057024832404984869 20397935 3 18048293588529268673 20429585 67 17775280535089892072 23419403 2 17988075724667160216 3493558 16 18113338587932046110 469060 322 18043840673520736689 6287921 2 17838624710036717563 77296 10 18115864097643272962 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 8.74 4.12 2.46 9.65 1.42 0.46 -3.59 -1.73 -3.77 0.34 0.35 0.45 1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.755 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.6 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 1 70 29 75 52 14 53 51 99 45 105 4 11 91 92 27 22 13 61 115 101 44 86 17 47 34 106 6 84 54 114 97 21 111 83 68 58 74 3 7 18 93 56 62 20 95 100 10 25 59 90 36 87 33 60 65 76 26 46 113 23 80 2 89 64 24 63 85 55 107 19 50 72 94 77 41 48 88 8 30 67 112 96 82 49 98 78 71 37 66 81 57 104 73 16 5 35 40 69 79 12 28 43 38 42 109 15 39 108 9 103 31 102 110 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 0.14 11 -0.29 12 0.06 13 0.28 14 -0.29 15 0.45 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.57 20 -0.29 21 -0.29 22 -0.29 23 0.06 31 0.15 39 0.15 44 0.4 45 0.15 46 0.15 49 0.15 5 0.42 52 0.15 53 0.15 54 0.15 7 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 8 hydrophobe 4 9 10 12 14 hydrophobe 23 1 1 0 4 4 0 0 1 3