70050886 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 7 7 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 24 24 25 25 26 26 27 28 28 29 30 30 30 13 19 23 7 9 13 15 17 19 19 23 47 8 31 32 10 33 34 14 35 36 14 16 12 13 37 38 15 39 40 41 42 43 20 21 18 22 23 26 24 44 25 45 28 46 27 48 27 49 29 50 30 29 51 52 53 54 55 2 2 2 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 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 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 0.1655 2.5159 5.2629 -1.1928 3.7958 3.8942 -2.1633 -3.5751 -1.4324 -3.8908 0.993 2.1957 -0.0411 -2.8944 3.2674 -5.3153 4.7588 5.2769 3.3442 -5.8195 -6.1515 5.2147 4.8278 -7.1597 -7.4918 6.2223 -7.996 6.1573 6.6606 -9.4292 -1.9144 -2.0936 -4.2868 -3.6777 -0.9659 -0.9562 0.5447 1.3013 2.6201 1.8585 -3.1281 4.0862 2.8228 -5.1844 -5.7751 4.8738 3.5717 -7.5406 -8.1328 6.6269 6.4994 7.3933 -9.5441 -10.0544 -9.8118 3.0328 -1.7103 -3.182 1.1729 -0.1114 -2.4068 1.908 1.7292 -0.2689 0.2776 0.9589 1.7899 1.8227 -0.6116 0.9851 -0.1239 0.1722 -0.8671 -1.4155 -1.0828 0.4559 1.4772 -2.2511 -1.4615 0.0772 -0.6151 -0.8815 1.7303 0.6855 -1.2856 2.9732 1.5181 2.1534 2.2907 -0.6453 -0.766 0.4956 0.1773 2.2916 2.5901 -1.6564 1.6252 0.5749 -1.5428 1.201 2.3359 -3.3552 -2.21 0.5342 -1.4186 2.7462 0.8833 -2.1276 -0.4571 -1.5822 0.0291 2.3078 -1.0481 -0.3025 1.1957 0.6315 -1.1127 -0.5608 -0.1572 -0.2972 0.8276 1.2697 0.1485 -0.1246 2.0027 -0.2181 0.1774 -0.6056 1.4415 -1.0969 0.736 -0.0734 -0.3787 -1.0218 0.811 -1.6097 -0.0679 -1.0742 -1.8414 0.0122 -1.1553 -2.136 -1.2792 0.3763 0.7559 -1.0095 1.7126 0.1257 0.3933 1.9416 0.0691 2.3496 2.9178 -1.8502 1.4325 0.4954 0.8033 -1.7116 1.5603 -2.2192 -1.2507 -2.618 0.702 0.3622 -0.9704 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CE44600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.9749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18272375273830080413 10319926 262 14692565555162491597 10692045 39 15195288629490440237 11211813 74 10665216057065062631 11456790 92 9799698099242793151 117089 54 17843411682900806390 12166972 35 17917992810885234025 12522641 33 18193561297522102396 12778500 126 11455891343638975926 13533116 47 18130782399714481889 13617811 41 17676205796836628621 13782708 43 17774709940368633173 14118638 360 17894628136648808917 14251764 18 18343303682780591733 14347424 109 10879989143364177822 14617045 38 18409166623258444394 14840074 17 18408879642677356231 15131766 46 15480112856174846681 15183329 4 18413108372834333507 15352257 5 18343584040622973343 15361156 5 18260832661239733903 15419008 145 10735617755677482478 17324776 126 17321255711267832482 1818759 1 18336267946993856755 19303781 99 18053366714228198854 19319366 153 17603855698367456554 20157964 124 11314305040480642952 20554085 129 7925636566221554797 20812841 46 11599736059890627333 21150785 3 16008744732610687061 21360443 126 17168147887769350275 21859007 373 12678914376231823123 23516275 137 17986699041436340038 23522609 53 18196679369851833817 2748736 6 8502651515519081439 34797466 226 17967255308159506092 397638 26 13470690339509748453 4093350 32 16200148833449800872 439807 62 18411703166993985662 445580 126 9151179740353649013 4760202 170 9078847247531098747 4918590 3 12035739725902012081 5372103 7 16154286051861499868 54039377 194 18200315399808824494 58260988 587 16987986345813439440 59520757 100 14906242320937134075 6371009 1 9439409042600558495 8509985 295 11023822886453935840 9831232 110 18341891866289035487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.83 25.24 2.59 1.56 36.12 0.43 0.36 10.4 -6.25 -3.16 -0.16 -2.33 0.13 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1261.997 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 211 262 120 244 217 240 13 7 118 261 71 176 32 22 259 258 28 136 2 191 229 56 253 179 175 162 116 189 242 135 166 177 192 206 159 170 124 190 269 90 145 137 161 230 202 21 9 155 132 68 11 40 169 74 4 245 14 121 263 117 152 97 101 241 227 3 92 205 82 196 254 54 239 194 84 96 216 251 214 139 237 94 140 219 158 119 66 168 133 238 112 236 157 213 146 151 255 49 35 188 260 195 246 249 114 76 267 128 163 98 122 198 88 154 250 15 185 58 105 43 224 23 80 39 222 243 60 223 171 26 51 187 197 183 143 109 256 212 29 67 89 156 108 228 150 5 181 234 62 215 25 42 226 36 53 164 115 207 127 232 47 61 17 99 45 37 85 210 10 46 103 125 20 107 248 268 265 93 55 130 87 180 252 204 73 100 111 221 200 142 57 149 220 64 266 141 257 138 86 18 208 8 52 167 48 27 233 95 79 69 123 182 50 144 201 174 59 16 231 110 65 264 77 203 75 247 235 178 225 148 12 186 104 147 126 6 70 31 153 199 113 44 24 72 33 131 209 184 30 34 172 19 165 83 91 129 134 102 106 38 81 78 160 218 63 193 41 173 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 -0.17 11 0.06 13 0.57 14 -0.29 15 0.3 16 0.03 17 0.12 18 0.09 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.14 4 -0.66 41 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 -0.49 7 0.3 8 0.14 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 6 16 20 21 24 25 27 rings 6 17 18 22 26 28 29 rings 6 4 7 8 9 10 14 rings 6 5 6 17 18 19 23 rings 30 0 0 0 0 0 0 0 1 3