61706154 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 18 18 19 19 20 20 21 14 16 15 39 15 8 10 12 14 17 7 8 11 22 9 23 24 25 26 10 27 28 29 30 13 31 32 14 33 34 15 35 36 17 18 19 20 37 21 38 21 40 41 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 6 7 8 11 22 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 2.5195 -3.1064 -4.6456 -0.6958 1.8628 -2.6802 -3.5636 -1.4678 -2.7324 -1.5234 -3.4874 0.484 -2.8258 1.5741 -3.6334 3.4129 2.9156 4.477 3.5063 5.0435 4.566 -2.3155 -4.3659 -4.0436 -1.8025 -0.8294 -3.3554 -2.3929 -1.8618 -0.9359 -4.4813 -3.6617 0.8998 0.2322 -1.8357 -2.7204 4.8551 3.141 -3.6356 5.8682 5.019 1.6686 -4.1309 -2.9042 2.1571 0.2269 0.7731 2.0255 0.9614 3.2674 3.3684 -0.4583 2.2896 -1.759 1.3296 -2.9647 0.2183 -0.4216 -0.3149 -1.6381 -1.5198 -2.1745 0.6322 1.9314 2.1406 1.0265 0.0755 4.1629 3.2348 3.5461 4.2426 -0.4117 -0.4585 3.3041 2.1492 -1.862 -1.779 0.1907 -2.1579 -4.9057 -1.9497 -3.1108 0.8048 0.4953 -0.6385 -0.1214 -1.2305 0.4359 0.4291 -0.4916 0.7325 -0.1976 0.0293 -0.9761 0.4603 -0.5796 0.048 0.5377 -0.6016 1.2827 -1.0076 0.8594 -0.2705 1.4634 1.1701 -0.5512 -1.5361 -0.4123 0.6275 1.7756 -1.2269 0.1086 0.4944 -1.0545 -0.9014 -2.0358 0.0059 1.5508 2.166 -1.8887 0.2091 1.422 -0.5847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03AD8FAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.8868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18189914027888094212 11045977 3 17986664875514059136 11552529 35 18341892957247788144 12523318 42 18339067186594632912 12549972 3 16197656102660328613 12553582 1 18050308134576369743 12633257 1 18129956571776704025 12990986 174 18410012139178919266 13004483 165 18270676593043026519 13590594 115 11853618230104763713 14508693 111 17968651735293021050 14739800 52 9582651120049856566 14844126 61 18335984181902304827 14863182 85 17399803086472005445 14866123 147 18339927018210596371 15042514 8 18410018719744108441 15352361 1 18337670922659747887 15422964 175 18195804291939868565 17492 89 18338518646051001082 19141452 34 18337956671181763081 20621476 51 18340769333842560107 20681677 274 18412822512416906568 20775530 9 18267030629296022747 21315759 227 17681828849767692627 21478907 32 18338801225625019451 22122407 14 15913318074758680240 23503958 8 18412260636036114544 235170 7 12396879756866838192 23559900 14 18412821370140455856 23728640 28 18265060145856442857 316301 35 18266454314016695866 444735 79 18125422349701861154 5309563 4 17834966643224899955 5385378 56 17258508743112726849 56633871 153 18339938099147553723 58807428 26 17909285580799943193 5924683 9 18341888572112357553 602551 16 18265333911424573840 613672 6 18194672885795586827 6433294 58 17183911805147103099 88748 71 18116438235738638723 9709674 26 18342737390583264244 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.32 10.52 4.65 1.06 5.48 2.45 0.01 7.68 -1.92 -6.98 -0.17 0.8 -0.1 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 182 178 254 248 266 270 253 200 259 118 197 238 93 236 201 89 112 30 221 92 131 116 36 231 256 232 241 174 162 149 161 163 186 70 104 75 214 234 144 159 210 96 207 97 100 218 63 135 123 32 199 110 164 146 59 172 165 247 157 69 50 58 40 261 204 48 153 257 271 27 225 113 145 103 243 85 255 147 150 81 251 108 240 229 211 84 212 268 220 76 237 17 160 102 57 137 250 226 138 151 7 107 183 43 198 155 168 106 101 206 51 249 18 90 74 49 215 267 125 127 263 53 181 95 227 80 105 67 156 175 79 15 121 21 119 54 228 173 9 143 142 242 223 12 66 109 202 260 52 179 154 171 68 134 34 194 265 120 128 39 187 83 44 184 140 148 208 77 219 258 224 45 82 141 42 235 189 33 3 46 62 4 170 26 185 94 158 19 115 65 177 262 139 166 252 192 193 5 264 216 167 114 169 64 37 152 222 203 239 195 61 124 233 133 71 87 190 78 230 99 188 88 269 2 176 246 91 55 60 72 38 205 217 245 122 209 86 23 8 126 196 244 132 22 98 136 213 10 11 129 29 31 191 35 47 41 20 25 28 6 13 73 180 130 117 24 16 56 111 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.08 10 0.27 12 0.45 13 0.06 14 0.2 15 0.66 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 37 0.15 38 0.15 39 0.5 4 -0.81 40 0.15 41 0.15 5 -0.57 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 15 anion 5 1 5 14 16 17 rings 6 16 17 18 19 20 21 rings 6 4 6 7 8 9 10 rings 21 1 0 1 0 0 0 0 1 1