71152141 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 8 8 8 8 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 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 26 17 50 17 23 52 23 6 7 10 27 8 28 29 9 30 31 11 32 33 12 34 35 14 15 13 17 36 16 37 38 20 21 18 39 19 40 23 41 42 22 43 22 44 24 45 25 46 47 26 48 26 49 51 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 6 7 10 27 3 1 11 8 13 17 36 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 -3.9867 -3.947 7.5751 5.7968 0.9366 -0.5221 1.7502 -1.3848 3.2485 0.9882 -2.8164 4.0174 -3.5214 0.8651 1.1584 5.5075 -3.6359 0.9122 1.2057 -4.412 -3.2792 1.0824 6.2673 -5.0604 -3.9273 -4.818 1.3934 -1.0096 -0.5039 1.3652 1.6304 -0.894 -1.4296 3.6488 3.4226 -2.7314 3.5879 3.8902 0.7304 1.2381 5.6333 5.9547 0.8156 1.3336 -4.6116 -2.6058 1.1178 -5.7544 -3.742 -4.5091 -5.3235 8.092 1.2607 1.7392 -2.0496 -3.4592 1.0218 0.6829 -0.2695 0.0693 0.0007 2.0648 -0.2722 -1.3031 -1.2721 3.419 1.6661 -1.0655 1.0054 4.3747 2.6216 -2.1946 -1.2691 3.9759 -2.3335 -3.1142 -2.1885 -3.1111 1.4876 1.5997 -0.003 -0.8276 -0.9328 -0.8458 0.7639 0.5001 0.6708 -0.7318 -1.8247 -1.971 3.7424 0.6222 -0.3862 -0.6056 5.4291 2.3113 -2.2062 -0.5546 4.7198 -3.8321 -2.1839 2.0872 -3.8263 -2.8553 2.3823 0.165 -0.2572 -0.0917 1.207 1.6024 0.9566 0.4881 0.7623 0.0995 0.9623 0.5225 0.0661 0.4102 -1.2262 0.278 1.0943 -0.6049 -2.2413 0.6151 -1.3075 -1.9307 -0.0275 -0.2095 -2.1321 -1.5831 2.0933 1.959 2.4592 0.0963 1.8235 0.1362 -0.3583 1.6529 -0.0851 1.9569 -0.3423 1.3837 1.4389 -1.5104 -0.5729 1.1664 -0.3631 -3.2742 1.6833 -1.7706 -2.7212 0.2178 -3.2023 2.4614 -2.2254 -0.4716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DB20D00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.7512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18341895182362652578 11069576 57 17979342381053921349 11135609 201 8718822115573052239 11331351 85 18339088086037896472 11497681 19 18343306955962786166 12788726 201 17700151069273550689 13009979 54 18343587364811629121 13540713 5 18198076944115298817 14114206 34 17168419368336115449 14556957 393 17677351415729150686 15842332 3 18198080251203173953 17492 89 18268145538624265011 1813 80 18412271640201191478 19303781 99 18267290105208514175 19438510 23 7925639941743758159 21344244 246 18118124903939742716 21424621 283 8934995980446277630 23559900 14 18266448983719149387 249057 3 18336259073227101421 25222932 49 16764777964180475919 312423 11 18267311018052007689 437795 70 17898257607995313885 46194498 28 17606106523222889487 5081480 168 16732707168123223461 5969126 39 18261107427740830726 70251023 43 18188765171443720713 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.59 13.69 5.34 1.9 12.15 2.82 -0.5 -21.32 -1.25 3.94 -2.58 -1.7 0.89 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1056.456 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 122 207 76 77 5 140 158 37 254 108 228 141 131 63 94 20 40 262 177 11 230 189 129 33 210 46 261 212 50 47 215 143 82 184 142 217 211 55 192 78 35 226 114 9 58 80 160 249 117 132 83 235 109 150 17 93 240 238 135 113 69 125 12 91 193 218 147 216 57 42 32 169 49 172 252 156 171 221 25 168 199 267 72 34 95 62 44 120 185 133 102 88 48 41 191 258 90 27 170 246 242 45 110 19 229 14 59 96 227 101 208 71 201 157 154 137 98 136 151 30 162 73 188 219 86 7 180 195 16 181 198 67 244 56 26 138 248 54 264 23 250 174 145 104 223 8 103 87 111 263 43 224 22 4 251 194 38 74 220 152 128 197 107 146 259 21 85 237 81 112 51 153 239 222 202 182 196 209 165 3 68 75 116 139 100 245 255 155 204 118 179 236 53 89 39 115 15 79 178 243 31 84 64 190 161 256 124 257 200 123 119 253 66 130 92 241 166 173 232 167 106 24 233 99 144 1 28 187 265 183 18 6 36 148 127 70 231 266 29 203 163 234 247 159 97 186 10 13 175 149 205 105 206 121 61 213 126 60 260 134 176 214 164 65 225 52 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.65 10 -0.14 11 0.2 13 -0.14 14 -0.15 15 -0.15 16 0.06 17 0.66 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 -0.15 3 -0.65 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.5 51 0.15 52 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 17 anion 3 3 4 23 anion 6 10 14 15 18 19 22 rings 6 13 20 21 24 25 26 rings 26 2 0 2 0 0 0 0 1 1