8883872 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 16 8 8 8 8 8 8 7 7 7 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 6 -1 10 1 1 1 1 1 4 4 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 21 22 23 23 24 25 2 3 8 13 22 24 21 10 10 11 12 18 21 40 24 15 26 27 16 28 29 14 17 18 30 32 33 34 35 36 37 19 31 20 20 38 39 22 23 25 41 25 42 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 -3.6941 -4.7949 -3.0055 3.5785 2.17 6.2952 4.1472 -4.2037 1.1506 5.1143 -5.1724 -3.18 -2.4823 -1.1429 -6.5872 -3.8323 -2.8676 -0.1889 -1.9137 -0.5743 2.2522 3.5541 4.8218 4.8758 5.6801 -5.0193 -5.0381 -2.6766 -2.4245 -0.8347 -3.9043 -7.3084 -6.7717 -6.7876 -4.5111 -3.0642 -4.4023 -2.2153 0.0971 1.3511 5.098 6.7515 0.5152 -0.2225 1.5225 0.3456 -2.832 2.526 2.8073 1.2033 -0.8565 2.0712 0.434 1.88 -0.6704 -0.2966 0.7988 2.973 -1.9781 -1.2307 -2.9122 -2.5383 -1.6454 -0.9569 -1.3936 0.7449 -0.2883 -0.6399 0.5986 1.1573 2.3443 0.7215 -2.2923 0.2404 1.8674 0.5756 2.5863 3.5572 3.6575 -3.9303 -3.3221 0.1129 -2.3834 -0.2562 1.1648 1.7569 1.9506 0.0522 -0.6703 0.3302 0.7106 -0.332 0.0287 0.3569 -1.1538 -1.1683 0.6524 0.5433 -0.7522 -1.9907 0.3577 0.1392 -0.0463 -0.1555 -0.3604 -0.3348 -0.6415 -0.0083 -0.4295 -1.0103 -2.2265 -1.8193 -0.5262 0.7678 0.436 -1.3571 -0.9053 0.2993 -2.7555 -2.5084 -1.353 -0.2755 -0.4743 0.2666 -0.9763 -0.5685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00878EA000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.7539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.859 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113619019099717952 10014705 185 18409449210568673411 11089746 13 18410290277303910830 11135609 149 17199115405749541134 11595378 159 17240473706904572200 12403259 415 18335990782903112716 12769317 202 18273212019712076328 13402501 40 18334289847063504613 13583140 156 17895203168482163539 14739800 52 17677036941848953641 14848178 96 18343020004216607144 15003188 100 18413387627186234902 193927 3 11024102161642792007 20645477 56 18336271175643406583 21033648 144 18413108381318656284 21033648 29 18113899329670903444 21315764 268 18408041797103858214 21388113 180 18408317770470634236 21521721 280 18412546479980969779 21709351 56 18273216400573898302 21859007 373 18042956589585221788 23227448 37 18411699932408643758 23559900 14 18130783503278152546 2838139 119 18263073345176605263 4015057 19 18060699485515161234 4371632 12 16484132998088539904 437795 96 18265038297179297660 5104073 3 18409173242357488330 633830 44 17700989734104308279 9981440 41 17313952888495016817 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.18 15.43 3.36 1.3 8.89 0.54 0.17 10.16 -1.41 1.07 -0.64 -1.93 0.71 2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.323 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 77 40 12 69 50 73 24 35 108 38 89 51 102 110 59 91 62 87 97 34 82 112 32 44 66 98 100 9 99 109 39 19 53 58 56 92 83 31 23 96 75 90 49 14 46 94 76 7 48 43 74 5 63 26 111 67 36 72 18 55 101 52 86 93 106 47 95 107 57 20 88 61 16 71 8 45 22 79 30 85 6 41 21 80 33 25 70 10 60 103 3 27 54 1 42 11 104 4 28 64 84 105 17 68 29 65 13 37 78 15 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.45 10 0.96 11 0.36 12 0.36 13 -0.01 14 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.65 20 -0.15 21 0.71 22 0.05 23 -0.15 24 0.22 25 -0.15 3 -0.65 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.55 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 4 22 23 24 25 rings 6 13 14 17 18 19 20 rings 25 0 0 0 0 0 0 0 1 2