59783463 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 16 8 8 8 7 7 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 2 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 22 22 23 23 24 25 25 26 15 17 13 21 6 48 9 12 13 21 47 8 9 27 28 10 29 30 31 32 11 33 34 14 35 36 15 18 16 21 37 38 19 17 20 23 22 39 24 40 25 41 24 42 26 43 44 26 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 1.1496 1.938 -5.8318 -5.8851 1.2244 -5.4983 -1.0261 -1.5668 0.4712 -3.0769 -3.6103 1.1374 1.9985 -5.1118 1.1039 3.0438 2.767 1.0048 0.9702 4.3382 -5.5119 0.8794 3.792 0.8648 5.3547 5.0812 -1.2722 -1.5353 -1.3455 -1.077 0.8511 0.642 -3.5903 -3.2842 -3.4053 -3.0781 -5.45 -5.6599 1.0317 0.9397 4.5671 0.7949 3.6025 0.7642 6.3571 5.8713 -5.3598 -5.0141 -0.289 2.4941 -0.475 -1.1816 0.2867 0.1058 0.4328 1.2978 0.6412 1.1174 1.9603 -1.0829 1.3076 1.7742 -1.462 0.9919 0.349 -2.0998 -2.8167 1.4639 0.3445 -3.4431 0.1728 -3.8022 1.2777 0.6344 -0.6177 0.706 2.3533 1.0396 0.0827 1.6923 1.4005 0.056 3.0205 1.6875 2.4371 2.0775 -1.8893 -3.1196 1.9797 -4.2057 -0.3313 -4.8448 1.6404 0.4912 0.7912 -1.6066 1.7754 -1.1127 -0.2339 2.3716 -1.3639 1.976 -2.3796 -1.241 -2.5714 -1.0733 0.0891 -0.9293 -0.7779 0.3019 0.4273 0.2199 1.4281 -1.8972 0.781 -0.0409 0.623 -1.5362 2.3663 -0.1963 0.895 2.099 -2.1934 -3.3122 -1.4415 -0.2963 -3.4323 -2.8323 -2 -0.8969 -0.1009 1.0087 1.1075 -0.5983 -2.9619 1.8258 -0.9703 -2.3051 3.3114 0.0892 0.6877 2.8302 2.7097 2.4486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0390392700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.5197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18127675055394955940 10794284 68 17317633181277761886 11070050 100 18202282498191091914 11421498 54 17988644056156997201 11497681 19 14129891459359486888 11578080 2 17912353540643554272 12035758 1 18267284458259618706 12422481 6 18259978271421057531 12633257 1 18040990752456574497 12788726 201 17834942449890088150 14537116 161 10087092765876046243 15210252 30 14261629534302286435 16992727 255 11671243911031704971 17809404 112 17531238415020590311 17913733 40 18201994413275530363 18608769 82 13973388224034250893 23419403 2 18129119878415608238 23559900 14 18118980083415243373 238 59 8284189627051933950 2637199 183 15985098622105102493 3009799 131 11167935892691803216 427121 178 18202280307926296598 439807 62 15647629977348855985 465052 167 17385721392052054248 581034 39 18270400623967099623 58260988 521 18041276565893742194 59444896 2 17097792419504461902 6823239 73 17970646103288027871 7808743 9 15410603805504044941 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.35 11.65 3.24 2.58 16.81 3.99 0.08 -6.99 9.01 -1.35 -0.74 0.37 0.06 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1069.332 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 72 117 109 16 78 47 83 116 99 114 25 32 30 53 90 42 14 119 103 33 88 17 112 23 50 71 120 44 8 98 81 34 93 80 104 3 91 86 62 57 55 38 13 67 111 10 105 87 84 41 92 15 96 45 94 79 7 69 118 19 58 26 20 2 89 101 113 70 9 85 52 107 4 63 40 60 27 11 43 22 37 74 97 5 100 6 18 61 64 68 12 29 110 21 82 76 51 24 115 35 95 54 49 48 65 46 73 59 36 39 28 77 75 56 106 102 66 31 108 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.2 12 0.12 13 0.54 14 0.06 15 0.1 16 0.09 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 39 0.15 4 -0.44 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.4 5 -0.48 6 -0.39 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 6 donor 5 7 8 10 11 14 hydrophobe 6 12 15 18 19 22 24 rings 6 16 17 20 23 25 26 rings 7 1 5 12 13 15 16 17 rings 26 0 0 0 0 0 0 0 1 4