16746083 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 17 8 7 7 7 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 23 24 24 25 23 11 41 9 12 30 12 13 15 17 34 12 19 14 22 15 22 10 26 27 11 28 29 31 32 14 18 16 16 33 20 21 19 35 36 23 37 24 38 40 25 25 39 42 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 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 2.0449 -2.1902 -3.3449 -1.955 2.9909 -4.3006 -0.4738 1.9317 -2.2637 -2.7519 -1.6447 -3.1935 -1.8437 -0.5175 1.8141 0.6044 3.2767 -2.9002 -4.1174 2.5994 4.235 0.7648 2.8804 4.5161 3.8388 -1.835 -1.4692 -3.2003 -3.5634 -4.2759 -1.2277 -0.8416 0.5327 3.8239 -2.8101 -5.0055 1.8677 4.7681 5.262 0.8294 -1.4649 4.0679 3.1378 5.952 1.2749 -0.5793 -1.5893 -0.8194 -3.6641 -3.5294 2.1906 3.6341 4.641 -0.1019 -1.9226 -2.4383 -2.3078 -1.7061 -0.2156 -2.7691 -2.1555 0.6741 0.2593 -4.1425 2.0391 1.6242 2.514 1.9729 2.0639 3.8601 3.7716 1.6383 4.4849 4.56 -0.7397 -2.1706 -3.8469 -2.7386 0.3171 -0.4247 1.994 -5.1251 6.5719 3.5749 -1.5081 -0.2497 0.2223 0.0445 0.2325 0.5418 -0.7041 -0.6525 -0.0539 -0.026 -0.3146 0.2719 0.1001 -0.1421 -0.092 0.1886 0.2918 0.3675 0.5821 -0.5419 1.187 -0.9287 -0.4803 1.2487 0.4151 -1.0396 0.6917 0.9506 -0.7528 0.3915 -1.3144 0.4247 0.6731 0.2048 0.4209 0.8014 -1.2627 1.8425 1.9462 -1.3796 -0.4372 0.4743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF866300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.957 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17906157465575163626 10670039 82 18264219169895787156 114674 6 17185020675561033156 12038231 1 17473264271279119165 12769317 202 16459389125040875325 12978246 48 18337107994212642840 13122387 1 18410014290820650732 14117953 113 18339081609094708933 14178342 30 18335977589143829188 14466204 15 18266456495649202738 15322535 138 18266167345022517608 15403338 16 17314481860192455163 15961568 22 18267869573663093382 17093844 170 17474381379825360736 19930381 70 18193279817584707401 20567600 299 17838044914857252564 20621476 13 17618782457624486740 20715895 44 18335127666887309901 20764821 26 16680630200001783273 20771845 165 18199202848654251214 21796203 349 17539445379362206857 21860390 5 17408798822163121903 22113638 7 17978228597144422765 23559900 14 18268993089990479651 469060 322 18195545898191098059 474144 1 17534914287780828980 6287921 2 18339657662824674759 6443956 14 17114103266506972708 653340 110 18411693288305811560 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.6 8.41 7.37 0.97 2.54 9.28 -0.06 0.4 2.79 -2.81 -2.1 0.8 -0.04 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1020.797 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 28 79 122 9 36 137 83 26 38 119 76 6 50 60 97 155 128 90 16 85 18 100 57 157 24 156 147 96 139 14 44 129 33 69 132 29 86 20 13 70 19 59 146 120 145 32 34 56 73 158 54 66 62 30 117 134 23 47 159 107 42 17 149 106 55 114 12 94 103 112 81 115 22 116 8 25 140 144 131 151 77 71 99 31 48 92 104 5 21 61 135 11 123 80 111 64 27 68 2 118 58 113 89 74 53 121 35 101 105 84 87 41 63 126 142 52 49 75 72 154 45 65 15 127 39 143 37 150 141 7 88 3 43 46 133 78 109 98 138 130 51 1 93 125 148 108 136 82 102 153 95 40 124 152 67 10 91 110 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 11 0.28 12 0.72 13 0.31 14 0.31 15 0.41 16 -0.15 17 0.1 18 -0.15 19 0.16 2 -0.68 20 -0.15 21 -0.15 22 0.47 23 0.18 24 -0.15 25 -0.15 3 -0.87 30 0.4 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.15 5 -0.6 6 -0.62 7 -0.62 8 -0.62 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 3 5 8 15 cation 3 7 8 22 cation 4 3 4 6 12 cation 6 17 20 21 23 24 25 rings 6 4 6 12 13 18 19 rings 6 7 8 14 15 16 22 rings 25 0 0 0 0 0 0 0 1 9