56671117 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 8 8 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 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 23 23 23 8 39 10 43 13 44 18 49 18 7 8 24 25 9 26 27 10 28 11 29 30 13 31 12 32 33 14 34 35 16 36 15 37 38 18 40 41 17 42 19 45 20 46 47 21 48 22 50 23 51 52 53 54 55 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 1 6 10 28 3 1 10 2 8 13 31 3 1 13 3 10 16 36 3 1 16 13 42 17 19 45 1 1 20 19 48 21 22 50 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 49 50 51 52 53 54 55 4.0869 3.945 5.3316 -7.2301 -6.6551 2.1384 0.7889 2.9009 -0.2466 3.2289 -1.5853 -2.6088 4.0623 -3.9599 -4.9967 3.3176 2.4771 -6.3537 2.144 0.7594 -0.2092 -0.0293 -1.3061 1.9692 2.7636 0.9444 0.3612 2.2927 0.1466 -0.4088 2.2948 -1.4361 -1.9716 -2.7416 -2.2338 4.2903 -4.3371 -3.8268 3.8232 -5.1165 -4.6526 3.4854 4.0863 5.7349 2.0411 2.8412 2.2962 0.5394 -8.1259 -1.1772 0.2477 0.767 -1.6053 -2.1331 -1.1559 2.4677 0.9366 0.0656 -0.0586 0.1618 2.8906 2.3874 1.8698 1.9993 0.5698 1.552 1.2649 -0.479 0.8523 0.531 -0.985 -2.0309 0.1905 -2.8793 -3.4504 -3.2167 -2.3556 -2.2838 3.7965 3.218 1.547 3.1904 1.6145 1.1848 2.856 0.1008 0.6571 2.337 2.1565 0.4653 -1.3156 1.6587 -0.0235 3.2561 1.3979 -0.3218 -0.4381 0.1263 0.4108 -2.2959 -3.7266 -2.3368 -4.1002 -0.2704 -3.6844 -1.339 -2.7616 -3.2756 -1.8674 -1.6427 -0.8472 1.6244 -0.673 -1.4348 0.7555 0.5271 1.0591 -0.3285 -0.0007 0.4385 0.5899 -0.5116 -0.326 0.0812 -0.9948 -1.5402 -1.5848 -0.4281 -0.3915 -0.4906 0.4076 1.6227 2.4457 -0.0698 1.3671 1.7449 1.6739 -1.2028 -0.6197 -0.6662 0.7651 1.2043 1.2513 -1.1362 -1.1618 0.3447 0.7229 0.7287 -1.3516 -1.6547 -1.5908 -2.4663 2.143 0.1419 -2.5454 -0.375 0.544 -1.3344 -1.0957 0.2449 1.3225 2.2567 2.8014 1.8606 3.3204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360BB8D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.7537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18409172142708449791 10816530 23 17696460063603803185 12596602 18 16343701054060011505 12838863 1 18338789006190673434 13402501 40 18408891758146672955 13533116 47 18060139847324896713 1361 2 18272652333570121303 13617811 41 17458062652249036117 13773456 30 18125996315661697952 14681490 219 18342457002882405321 14931854 50 18339090272006782966 15003188 105 18267305326767140806 15110567 62 18413390908509665279 19026451 147 18193266395522296515 20567600 347 18260544472527519979 20645477 70 18409728460715706701 20775438 99 18201143417325816447 21197605 99 18198623431248214175 21304304 249 18337100182405603354 238 59 18338526222594688578 437795 51 18335152973235596763 444735 86 18338503150520777197 463206 1 18130217259401306605 484989 97 18337125552023540238 59755656 215 18186793670144701773 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 12.99 4.23 1.63 25.88 2.21 0.55 -3.46 -5.08 -3.51 0.79 0.04 0.92 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 839.711 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.3 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 173 198 132 113 48 171 9 165 80 153 54 160 51 72 10 122 53 201 104 91 169 37 77 90 52 174 57 189 19 93 67 205 120 139 218 95 42 147 107 117 125 46 134 79 212 76 16 2 172 64 7 32 109 97 101 220 83 121 75 74 167 30 145 204 127 102 148 151 85 217 62 73 156 115 141 5 159 190 50 20 108 202 3 66 58 33 149 219 140 131 135 175 194 144 29 200 183 163 44 69 142 60 22 98 71 206 47 8 221 130 38 63 81 39 195 68 70 146 119 184 197 216 103 178 27 137 157 193 188 158 179 162 124 96 45 49 86 192 78 21 15 114 129 55 123 105 43 99 118 155 23 191 180 88 196 13 31 176 186 211 17 185 35 150 82 128 87 177 41 40 154 187 168 34 207 25 12 215 136 208 214 133 170 106 199 92 182 116 28 18 203 59 61 161 110 4 26 112 56 213 181 166 100 36 24 11 6 209 111 14 84 143 152 126 138 94 164 89 65 210 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.68 10 0.28 13 0.42 15 0.06 16 -0.29 17 -0.29 18 0.66 19 0.28 2 -0.68 20 -0.29 21 -0.29 22 0.14 3 -0.68 39 0.4 4 -0.65 42 0.15 43 0.4 44 0.4 45 0.15 48 0.15 49 0.5 5 -0.57 50 0.15 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 18 anion 23 3 0 3 2 2 0 0 1 1