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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 8 9 12 46 1 1 8 1 10 7 47 2 1 11 4 22 21 52 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 1.5357 4.7015 6.7977 4.2117 -0.942 2.9979 2.5073 1.1984 3.3156 0.4462 5.3249 2.2148 3.0216 4.034 1.9748 0.4596 1.6843 1.2856 0.9812 1.948 6.6578 5.149 -1.7209 -1.5335 4.0127 2.1289 0.1599 0.7671 1.5436 -2.9583 1.8961 -0.2579 1.2196 0.4252 -2.8573 -4.2056 -4.0036 -5.3518 -5.251 -6.4401 -7.1514 -6.8751 -8.298 -8.0214 -8.7329 3.1201 0.6031 2.6022 3.9638 0.4837 0.9461 5.3187 1.4978 3.1319 1.8202 0.0143 -0.3209 7.4837 6.7721 5.3977 4.1285 5.8205 -1.1536 -1.9808 -1.547 -2.5556 -0.9684 3.6183 4.9282 4.2478 2.6677 -0.384 0.2392 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4.5537 -2.4887 -0.6595 -0.6447 -0.4721 -0.4574 -0.371 -0.1774 -1.2815 1.1127 -1.0952 1.2991 0.1951 -0.5821 -1.1506 -1.9235 -2.4747 -0.732 0.8995 -0.8711 -3.1464 -3.0873 -2.2946 0.331 1.6073 -0.1301 0.2926 2.0056 1.4316 1.4158 -1.7514 -1.359 0.6767 1.4442 2.088 -3.2805 -2.0733 -2.9343 2.6353 0.7364 3.8382 -3.6191 4.9977 -1.1573 5.5971 -3.3087 -1.7782 -0.759 -0.7098 -0.412 -0.3806 -2.2942 1.9843 -1.9547 2.3037 0.3402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396645500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.5671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10985338 15 17773292716745256186 11421498 54 17703794661027755000 12156800 1 17767929342465222024 13383661 66 17201377160448436782 14068700 686 18338514140878903580 15001296 14 18336545044781299047 150020 26 17557137312391197487 15297060 5 17989201589972061078 15320295 40 13334729154586346973 15347590 135 17774716566871195377 15484559 13 17750806643037894901 15538507 32 18270400637042093932 15721738 202 18201442454169799865 17909252 39 18126858096754437932 19315092 285 17168974596233218219 19319366 153 17895464933811436227 20764821 26 18270099336532645239 21133410 62 18041823078922770463 21133410 90 17417534751847858904 25222932 49 18040427772691330075 4461854 278 18270688674728456351 57527452 28 17775294867458848492 5912855 24 17915471488915339897 6086070 43 10809636878812134373 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 893.53 17.26 5.48 3.39 39.68 0.53 3.87 0.79 -3.05 -1.43 -2.92 -3.75 2.73 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1948.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 7 16 4 41 3 22 45 26 25 12 9 40 35 29 13 36 11 43 24 19 31 39 46 2 10 23 34 44 5 14 33 20 37 21 27 32 30 18 17 15 42 28 38 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings 45 3 3 0 0 0 0 0 1 1