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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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 7.1385 5.7615 6.7154 6.1372 -2.525 -2.6939 0.4051 0.1811 2.507 2.0591 1.6482 1.6304 1.5429 1.0549 0.3143 -0.1068 -2.0505 -3.9963 -2.5688 -3.7828 3.9475 3.5095 2.2658 -3.0486 -4.7892 -4.1304 -3.9471 -0.7823 -1.4551 -4.5176 1.9005 4.852 3.9112 1.0259 -2.9926 -6.2814 -5.36 -4.3596 6.3128 5.3729 -6.1715 -4.6339 4.1938 4.1687 3.7406 4.1341 3.3403 -0.7083 -1.5138 -2.0287 -1.9035 -5.5979 1.2897 2.9482 1.6775 4.6712 4.6518 3.3272 3.7327 2.0137 0.3499 0.6873 -3.5447 -3.4318 -1.9644 -6.7151 -6.61 -6.7014 -5.693 -4.4411 -7.0854 -5.9398 -4.9394 -4.5621 8.0834 6.7157 2.705 -3.2503 2.1599 -3.4886 1.9272 -1.118 1.517 -1.3404 2.3377 -2.6167 1.2058 3.3517 -1.2639 -3.502 2.872 -2.6087 3.1577 -0.6924 -2.4592 1.7074 2.2748 -2.9072 -0.1348 3.753 -1.9053 2.8451 -2.9601 3.6329 -3.2035 0.5263 4.7807 2.5394 -2.9257 -4.9791 5.1012 -1.8735 3.0491 -4.3097 2.4348 -3.2588 2.1311 -5.2115 1.3129 3.0159 -3.8863 -2.2066 -0.1671 4.7057 -4.2667 1.2921 -0.5315 0.6383 5.1008 4.9486 5.4274 3.5474 1.8113 -3.6772 -1.9441 -5.3942 -5.3061 -5.4128 5.8188 5.0997 5.4627 -1.5506 -1.1876 -2.8571 4.0826 -4.5822 2.4544 1.0737 -6.2155 -4.9765 2.6451 -3.456 -0.6711 -2.9408 1.493 -0.7132 0.2862 0.2758 0.2379 0.4974 0.8711 0.1996 0.4657 0.8618 0.3342 0.2769 0.4652 0.4631 -0.111 0.2747 0.54 -0.2302 1.2062 0.0057 0.3202 -0.8571 0.5602 -0.9341 0.7181 0.3107 0.6248 0.0526 1.1965 0.0033 -1.4638 0.1919 -1.4661 0.6439 -1.6044 1.0073 0.3698 -1.6419 -2.1847 0.0645 1.6711 1.9856 0.4471 0.5729 0.1855 0.4708 0.8304 0.8961 0.0596 0.092 2.0471 1.4639 0.3414 -0.3875 -0.7907 -2.0076 -1.9173 -0.029 -0.6044 1.1379 -0.8503 -2.4692 -1.568 -0.3082 1.4317 0.8758 -1.6921 2.0553 -2.6733 -2.2183 0.3391 -0.9923 -0.4143 -3.0389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000136B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.2274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17837227974003681670 11204353 107 18411981321871663070 11227688 84 18272077340465287277 11513181 2 18200582696201270198 12645989 146 17836087049689112414 14117953 113 18193272117098521597 14415360 78 17829314801318578837 14725015 67 17975403930735511203 14747282 125 18270417013720271431 15320467 1 18265329685113451249 15400415 2 18120079603191075997 15950262 2 15216139600569668141 15968369 26 18269254804497563256 16112460 7 18271817761242498769 20028762 73 17839462528964120378 20609170 92 18407757040677506604 20775438 99 18125412290218664175 21033648 144 18411981399492219519 21792965 2 18335686231985395930 22311459 1 18194965377705692746 25223398 141 18115581702694767268 4403749 210 18121193618807126224 50150288 127 16844182142828248609 5171179 24 18413392037791061314 5265222 85 17979079602809049044 5776283 40 18263933124382620565 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.94 15.1 9.26 1.44 10 1.8 0.92 0.13 4.37 -1.32 0.9 0.8 -0.04 7.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1798.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 447.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 4 9 8 6 7 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.65 10 -0.14 11 0.42 12 -0.14 13 0.17 14 -0.12 15 0.17 16 0.42 17 -0.2 18 0.1 19 0.1 2 -0.65 20 -0.2 21 0.14 22 0.14 23 -0.14 24 -0.18 25 -0.14 26 -0.05 28 -0.11 29 -0.14 3 -0.57 30 -0.11 31 0.14 32 0.06 33 0.06 34 0.14 35 0.18 36 0.14 37 -0.1 38 -0.15 39 0.66 4 -0.57 40 0.66 41 -0.3 42 -0.3 47 0.15 48 0.15 49 0.15 5 0.03 50 0.27 51 0.4 52 0.15 6 -0.6 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.5 8 -0.62 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 42 hydrophobe 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 3 1 3 39 anion 3 2 4 40 anion 5 5 17 20 24 26 rings 5 6 18 19 25 27 rings 5 7 9 11 12 15 rings 5 8 10 13 14 16 rings 42 0 0 0 0 0 0 0 1 6