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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 -7.962 4.9144 2.3658 5.4905 0.7372 -3.8854 5.2654 1.5441 -3.1608 -5.4202 4.3377 3.9725 5.5708 4.5242 2.5517 4.618 3.2088 5.4242 5.7387 0.8282 1.4479 0.2074 1.0213 4.9989 6.6364 -1.1832 0.4166 -1.7727 -0.9759 -4.1351 -6.6627 -6.7007 -7.8496 -7.9255 -9.0744 -9.1124 3.4883 4.0384 6.3793 5.9673 4.248 2.4491 2.3137 5.5012 3.7694 4.7983 2.741 3.3735 5.7003 6.3495 4.9172 1.5229 0.4941 2.2634 5.9214 5.0243 4.1663 6.8132 7.5991 6.1874 -1.7333 0.9989 -1.4286 -3.5169 -5.4751 -5.8284 -7.8341 -9.9986 -10.0658 -2.83 -3.1154 1.1868 2.1865 -1.4772 -0.5229 0.8271 -1.6572 1.6705 1.1911 -1.3628 -2.0803 -0.4382 1.8508 -2.6752 -2.3456 2.3236 3.0393 1.1365 -1.0559 -1.2364 0.2512 1.389 -3.3644 0.1229 0.3343 2.6139 1.5671 2.6998 0.6532 0.5173 -0.8513 1.2217 -1.5157 0.5573 -0.8114 -0.7492 -1.3201 -0.9846 -0.1457 1.3731 -3.4737 -3.1395 -2.9601 -3.0142 -1.8039 3.0492 2.8009 3.6188 2.698 3.7166 -2.1148 -0.7435 -0.5441 -3.9225 -2.4555 -3.9931 0.4224 0.0907 -0.8635 -0.5845 3.5177 3.6646 2.6018 2.1869 -1.4664 2.2884 1.1054 -1.329 0.4197 -0.4537 0.2371 -1.6099 1.6721 0.1876 0.272 -0.52 -0.2041 -0.2315 1.1553 -0.1694 0.9809 1.0576 -0.2056 2.3005 0.4075 1.4057 -1.011 0.5213 -1.9196 0.2369 0.0931 -1.8473 -1.6783 0.1585 -0.1891 -0.1092 -0.2887 -0.0567 -0.1659 0.1006 -0.3686 0.1647 -0.3048 -0.0379 1.4676 -0.9555 0.4898 1.9618 2.0069 -0.9467 0.7569 2.0968 2.4711 3.2356 1.0851 -0.5629 0.5195 1.8822 2.1012 -2.5671 -2.1213 -2.1442 -2.0325 -2.4529 -2.1748 -2.716 -1.1606 -1.6892 0.3009 -0.3397 -0.5059 -0.4048 -0.43 0.2684 -0.5772 -0.4627 0.0118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341AA9300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.3358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.722 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18268147561559655841 10580692 12 18409448069336786097 11062273 19 17898582123125264189 11719270 70 18411698803138108767 11963148 33 18334850666971752683 12522641 24 17775280599166521833 13383668 362 18263340583207136128 13617811 41 18260270772106955188 13782708 43 18041554750819541047 13811026 1 18408886222129351738 15183329 4 18412830179455477057 15352257 5 18408039620262385883 15721738 202 18060700567910255929 20771845 140 17203603783252749383 21057603 40 17203338775329209582 21130935 74 18342175566654742003 21197605 99 18411133667014659570 22149856 69 18059017177211758155 24771750 20 17827085305164859157 255183 451 17985838021543471342 4066623 53 14056717954949848087 4073 2 17968660535875903251 4093350 32 18201995542915200498 437795 163 18188773980575184307 4625314 4 18339642231676852903 59755656 215 18410295817336858548 6441014 3 17260751746263853006 9831232 110 18126850395588361382 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 684.32 24.92 3.64 1.41 61.7 0.81 -0.01 5.5 -1.45 -5.18 -0.07 -3.23 0.61 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1431.503 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 72 68 98 84 79 16 42 87 94 32 48 50 4 12 69 75 71 90 56 95 59 73 82 49 27 99 41 92 55 70 17 88 45 7 46 52 14 89 39 74 58 78 60 8 31 62 80 37 44 96 65 18 54 26 28 61 19 85 24 93 29 57 5 76 97 51 10 3 66 38 43 13 81 47 21 9 23 20 35 83 63 40 91 36 86 67 15 11 34 33 53 64 77 2 25 6 22 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 19 0.57 2 -0.56 20 0.54 21 0.3 22 0.09 23 0.08 24 0.28 25 0.06 26 -0.15 27 -0.15 28 0.12 29 -0.15 3 -0.36 30 0.69 31 0.12 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 4 -0.57 5 -0.57 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 8 -0.66 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 22 23 26 27 28 29 rings 6 31 32 33 34 35 36 rings 36 3 3 0 0 0 0 0 1 3