5200879 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 9 9 9 9 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 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 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 19 20 20 21 21 22 23 24 24 24 25 25 26 26 26 27 27 29 30 28 28 28 29 17 24 16 17 16 18 41 22 23 48 11 12 16 31 13 17 32 14 33 34 15 35 36 15 37 38 39 40 19 42 43 20 44 45 21 22 23 25 26 27 28 46 47 29 49 50 51 52 30 53 30 54 1 1 1 1 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 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 11 12 16 31 3 1 11 10 13 17 32 3 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 3.854 5.8807 4.7571 1.1413 2.7927 -1.9102 2.6041 -2.418 -3.0185 -0.1855 0.8132 -0.0636 0.932 0.0299 1.1286 -1.584 2.1631 -3.8183 -4.0612 -3.3938 -2.0807 -3.9448 -1.8701 4.0955 -1.0478 -5.2689 -0.6736 4.6552 0.1547 0.3367 0.005 0.4755 -0.916 0.8264 1.7752 0.0405 -0.9317 0.2227 2.1066 1.1336 -2.045 -4.3318 -4.214 -5.1413 -3.705 4.0232 4.7503 -3.1529 -1.1712 -6.0538 -5.3336 -5.4785 -0.5307 1.2789 2.3272 1.5498 1.1809 2.1831 -0.2264 -1.5035 -2.1489 -1.6581 2.0712 -2.1295 -1.4656 -3.655 -2.1828 -4.3138 -3.6889 -1.7233 -1.3471 -1.3122 0.1902 0.9953 1.5415 1.3379 2.2111 0.01 1.5302 1.0431 2.8726 1.2755 2.1878 2.8479 -1.7441 -0.4391 -4.0863 -3.9294 -1.7734 -1.9977 -4.2229 -5.386 -3.8972 -4.1538 -1.862 -1.8423 -1.6837 0.3803 0.5348 0.1138 -0.8345 2.4565 1.0222 1.568 1.3514 -0.0306 3.3865 3.3516 -0.0953 -0.312 1.5256 -1.9612 0.1299 0.9005 -1.137 -1.366 1.5733 -0.6308 0.3284 -0.6905 1.6774 0.683 1.532 -0.263 -0.3249 -1.2789 -1.4094 -0.3317 -0.3805 0.8816 0.8269 -0.413 -1.3389 1.4621 1.1249 0.183 -1.0544 0.1591 -1.6431 0.5232 -1.2299 -1.269 2.2479 2.2865 1.2025 0.5626 1.0821 2.5246 -2.2884 -2.0877 -0.3267 -1.3937 -2.3885 -1.5013 -0.1719 2.4981 -2.291 0.908 2.5107 1.4183 2.0694 0.3592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004F5BEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.5238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18121494928126730551 11112241 14 17702929461167297760 11513181 2 18059860545401100830 11578080 2 14619979053324639969 12156800 1 17684977773648877454 13140716 1 18337395933094275226 14341114 328 18131634456764867384 14787075 74 18342170089759549749 14790565 3 18410296938497636413 14840074 17 18113625603005462884 16067690 210 16200160858582952640 16120349 306 18411131433257281896 17492 54 18261375776632846741 20775438 99 16040515412394578895 21623110 236 18411980264992794109 392239 28 18340209591844243168 469060 322 17530685450301747039 484989 97 17756696800317302511 57091435 65 18119526540119520610 6287921 2 18056760918773801670 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.72 8.49 4.93 1.6 3.81 3.26 -0.1 -5.55 -0.97 2.22 -0.81 -0.77 0.06 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1197.223 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 84 33 79 26 159 154 39 8 156 87 77 32 43 27 144 160 71 38 100 91 89 167 12 114 23 120 65 103 158 62 45 21 125 138 46 75 95 68 150 73 96 155 67 105 19 31 148 5 15 90 168 52 59 44 131 98 14 36 80 9 58 69 122 29 123 55 104 25 135 7 161 28 63 86 157 109 88 121 11 132 42 17 40 164 171 47 107 18 4 60 20 13 106 10 172 3 128 174 34 78 22 81 76 127 134 117 113 112 54 37 141 163 118 51 151 99 61 115 133 139 129 48 162 146 49 56 2 57 30 74 6 94 16 149 41 85 64 111 136 53 35 66 108 24 72 82 50 169 119 93 165 92 126 102 137 124 70 101 142 153 130 143 97 110 83 145 116 152 147 166 170 175 140 173 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.34 10 0.06 11 0.06 16 0.57 17 0.66 18 0.3 19 0.18 2 -0.34 20 -0.18 22 -0.33 23 -0.15 24 0.28 25 -0.15 26 0.18 27 -0.15 28 1.02 29 0.19 3 -0.34 30 -0.15 4 -0.19 41 0.37 48 0.27 49 0.15 5 -0.43 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.73 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 5 9 20 21 22 23 rings 6 10 11 12 13 14 15 rings 6 21 23 25 27 29 30 rings 30 2 0 2 0 0 0 0 1 2