9893571 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 56 57 58 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 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 2 3 4 4 5 5 6 6 7 8 9 9 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 27 28 28 29 29 29 30 31 31 32 32 33 33 34 34 35 17 18 26 8 10 13 19 36 58 36 12 10 14 15 37 11 12 13 16 38 39 40 41 42 43 44 45 17 18 20 21 22 23 24 46 24 47 26 48 27 49 50 26 27 28 51 30 52 30 31 32 53 33 54 34 55 35 36 35 56 57 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 28 25 52 30 53 29 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 5.3664 4.4018 -2.5166 6.2844 2.0033 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-0.8812 0.0295 -0.389 -0.1533 -0.0303 -0.9649 -0.2536 -1.1882 -0.8324 0.1171 -0.3034 -1.1027 -1.109 2.0448 1.1895 1.4755 -1.1202 -1.2785 -2.2272 -2.4344 1.7782 2.6602 -1.651 -0.3926 -1.8837 -0.002 -0.1433 0.4432 -1.2486 -1.6393 -1.0241 0.0875 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096F6C300000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.5862 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10951579 204 17168707406233618221 11007060 377 17894634756279485427 11181472 205 18340775840781797953 11607047 191 17415255490815942528 11719270 70 17632291225525281199 12082328 90 18411415108533932925 12144600 37 18408603648337085647 12440610 7 17895204362604345194 13533116 47 18130785621055855154 1361 4 18339359768937545319 13782708 43 18271520910741251543 14118638 360 18059859428862681440 14512766 119 18042677314018038877 15183329 4 18335984156127427161 15328684 2 16988296274379046683 17134984 74 18411983542411835846 19841028 212 18268709411832767810 20157964 124 18411138043765961332 21344244 78 18058154052458535640 22149856 69 16486704571693124475 23569943 247 17899694553597493523 255183 451 18057048996091426782 3044373 193 18409730664207827900 335507 130 18341045298170222711 4073 2 18042406992183989683 4093350 32 18409442609631330872 4149490 64 18410006650506484682 44880568 143 18333452015668035253 45270241 37 18411422834014423749 4874694 18 18409441522577129282 57359948 33 17458912544292435438 6441014 3 17044578942743973542 9831232 110 18337948966131902879 9962374 69 18342449327585891494 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.01 27.74 4.57 1.92 67.07 0.1 0.57 4.45 -7.28 -11.49 -0.59 -1.92 0.49 1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1537.416 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 22 105 191 163 9 165 53 151 125 179 37 110 140 161 134 136 123 181 147 139 166 16 84 90 159 44 41 113 87 4 177 42 164 38 120 99 149 170 188 25 61 158 2 27 185 77 109 182 48 5 107 144 55 141 28 97 133 160 45 195 40 36 112 197 143 98 157 119 46 17 131 83 117 150 88 12 29 196 176 145 174 62 50 108 94 11 162 26 86 180 115 124 130 193 19 52 198 153 23 183 126 93 85 1 13 169 51 146 79 142 80 76 138 101 68 100 59 167 18 104 128 82 64 66 168 190 32 121 8 175 54 172 194 35 70 189 137 49 154 106 47 135 132 34 75 71 6 20 118 72 148 186 155 95 111 96 56 152 33 63 15 114 184 58 92 43 91 187 74 89 116 3 178 103 122 65 57 10 102 129 156 81 31 173 78 21 192 171 127 67 69 24 39 73 60 30 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.18 10 -0.04 11 -0.18 12 0.23 13 0.46 16 0.05 17 0.18 18 0.18 19 0.08 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.03 26 0.18 27 -0.15 28 -0.18 29 0.03 3 -0.18 30 -0.18 31 -0.15 32 -0.15 33 0.09 34 -0.15 35 -0.15 36 0.63 4 -0.02 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 -0.65 7 -0.57 8 -0.41 9 0.18 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 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 36 anion 3 9 14 15 hydrophobe 5 4 8 10 11 12 rings 6 16 17 18 20 21 24 rings 6 19 22 23 25 26 27 rings 6 29 31 32 33 34 35 rings 36 0 0 0 1 1 0 0 1 1