53951038 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 55 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 6 42 23 55 23 5 6 24 25 7 26 27 8 28 9 29 30 10 31 32 33 34 12 35 13 14 36 37 16 38 39 15 40 41 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 8 4 28 2 1 8 6 31 10 12 35 3 1 15 13 45 18 17 49 3 1 16 12 46 20 19 52 3 1 21 17 53 22 19 54 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 55 -5.5998 1.4048 1.0874 -4.2729 -3.1663 -4.4378 -3.114 -3.2113 -2.0471 -2.4597 1.6785 -1.243 3.1514 0.7263 3.4054 -0.019 4.2492 3.9966 1.9217 0.6906 3.6854 2.491 1.0825 -5.2282 -4.0856 -2.1934 -3.3494 -4.6304 -2.906 -4.0874 -2.926 -2.2444 -1.0551 -2.0275 -2.7404 1.3553 1.5959 -1.0577 -1.4325 3.5077 3.747 -6.3607 -0.2998 0.7073 3.0677 0.2854 5.3289 3.8221 4.3532 1.6851 2.6849 0.3493 4.3241 1.8581 1.6371 0.6185 -0.2624 -2.2463 -0.9023 -1.0677 0.5369 -2.504 1.0351 -2.6697 2.0924 -3.2293 2.5338 -2.8079 -2.1266 -1.6991 2.5265 0.5896 -0.5177 3.7309 3.6282 1.8929 2.4279 -1.5793 -1.2342 -1.5752 -0.8056 -0.3791 1.1885 -3.193 -2.7841 0.4647 -2.0162 -2.4287 -3.7034 2.6784 -3.5886 -4.0817 1.8808 3.5363 -2.5299 -3.6753 0.3373 -2.5082 -1.308 -1.896 1.5586 0.7029 0.3386 -0.333 4.3506 4.2747 4.5783 2.4439 1.8725 0.0817 0.9085 2.1059 3.1664 -0.4251 -1.4753 0.0883 -1.9985 0.8094 -3.0687 0.4651 0.3221 1.2256 0.261 0.7805 -0.7181 0.3546 -1.4651 -0.4835 -0.797 0.0629 -0.9799 -1.2791 2.1401 -0.8531 0.4224 -1.0437 -2.309 -0.7735 -1.1717 -2.4178 1.6919 -3.9244 -2.6731 -3.4277 -0.407 -0.6629 1.0082 2.087 1.6279 1.2596 -0.0488 0.3722 0.8358 0.0517 -1.7346 -0.0345 -1.615 -2.4437 0.5295 -1.67 -0.2264 0.4712 -0.2908 -1.9707 2.9946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03373A3E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.4026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 17840559786182908064 14251764 3 15864352484045951204 15403338 16 18042971974105555543 19026451 147 18114740417574860322 238 59 18188501275536446864 4283 87 18341332274752366660 4409770 3 16895965133086476276 463206 1 18341339984239846013 574716 61 18410011044020242175 66674814 147 17973994352254517284 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 9.12 5.27 2.43 6.33 1.48 -0.37 -0.69 2.84 -2.44 0.66 0.25 -2.22 -3.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 858.929 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 280.3 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 1 173 80 40 101 77 54 137 169 116 132 143 109 87 47 9 2 158 31 128 138 150 127 176 50 30 34 155 83 55 35 146 154 112 90 8 174 160 92 71 73 136 81 170 60 69 57 134 75 161 76 98 159 67 117 61 95 124 62 121 113 52 43 123 177 53 85 16 46 58 94 126 23 107 48 115 32 165 13 103 68 39 147 151 82 120 129 70 89 4 153 131 3 156 74 24 33 93 10 178 44 72 63 29 162 172 99 114 108 78 41 105 26 164 97 144 145 166 119 133 11 175 139 96 148 49 79 64 84 38 149 111 152 157 141 106 25 142 37 36 20 45 18 6 110 122 7 104 17 167 135 65 86 171 59 88 42 102 125 22 19 56 163 15 130 12 168 14 66 140 28 179 100 118 27 91 5 51 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.15 42 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.42 8 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe 23 1 1 0 4 0 4 0 1 1