4526910 -OEChem-05211309153D 40 40 0 1 0 0 0 0 0999 V2000 0.4015 -2.2641 1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -1.7651 -0.6017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -1.0632 -0.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9481 -1.3422 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -1.7329 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -2.3504 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 -0.1391 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.7681 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 0.4234 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 0.8898 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 -1.1320 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 1.2724 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 0.8852 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 2.0725 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 2.6374 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 2.2502 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 3.1262 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -1.1935 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -1.8336 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -1.0008 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -1.7373 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -2.7941 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -3.2079 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -2.7192 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -0.4773 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 0.3487 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -1.3296 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 0.4218 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 1.2502 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -0.1068 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -1.1360 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 -1.7278 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 0.9026 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 0.2362 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0821 2.7958 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 2.5830 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 1.7494 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 3.3193 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 2.6307 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 4.1888 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 4526910 > 0.8 > 1 34 46 193 163 118 41 195 186 169 189 5 259 116 221 252 99 194 134 177 250 84 260 201 104 162 75 213 183 105 17 121 12 55 229 100 247 240 187 207 211 145 222 172 234 67 161 255 168 136 216 91 123 166 215 129 54 208 42 244 237 119 242 258 23 243 2 113 167 93 202 246 219 3 110 89 81 87 96 159 218 261 109 199 140 254 101 231 233 50 49 44 210 239 115 184 227 164 128 174 27 262 130 83 212 217 149 235 65 200 228 171 6 78 21 182 74 31 59 176 126 135 170 57 248 175 53 92 88 63 124 151 188 158 223 241 206 125 127 86 230 190 52 36 185 15 85 256 19 245 253 251 11 197 152 220 156 7 39 38 150 58 51 76 95 108 142 238 112 204 43 209 79 138 107 9 22 61 181 155 178 117 82 35 154 62 20 137 232 98 147 13 77 10 236 70 48 160 180 203 16 146 72 144 30 191 24 37 205 133 165 40 29 33 214 26 141 18 198 257 224 8 64 226 120 94 28 148 192 60 56 153 4 225 97 80 131 139 25 143 263 157 173 69 47 132 68 249 102 122 196 179 71 32 111 103 106 45 114 90 14 73 66 > 17 1 -0.57 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.73 27 0.37 3 0.2 33 0.15 34 0.15 38 0.15 39 0.15 40 0.15 6 0.3 8 0.57 9 -0.14 > 8 > 5 1 1 acceptor 1 11 hydrophobe 1 14 hydrophobe 1 2 donor 6 9 12 13 15 16 17 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0045133E00000001 > 24.476 > 25.372 > 104564 63 17906457627674912861 116883 192 17838627656205233774 12788726 201 17904772076883315298 13464514 151 18265908032482573596 14713325 29 16306591626216021148 1601671 61 18268996392719453870 20233049 118 18262806142202165335 21524375 3 17408529888817949406 22094290 62 18411702092940710643 22749437 52 18339634659523253601 23419403 2 17415816052049270818 23558518 356 18191302887025169795 350125 39 18338811125198017875 3524813 1 18261108505361222197 5939293 188 18339637828865947381 7164475 11 18054780952173572071 7364860 26 18127135392759708782 7832392 63 18412541007396400311 81228 2 18122651382905650990 > 339 6.83 3.72 1.06 6.94 1.38 -0.12 0.87 0.43 -0.59 -0.26 -0.39 0.18 0.84 > 672.937 > 201.1 > 2 5 10 $$$$