46903002 -OEChem-03282409253D 71 75 0 1 0 0 0 0 0999 V2000 -1.1261 1.5209 2.3855 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 0.6366 2.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 2.8339 2.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.5588 -1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -4.2155 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 1.6790 0.6958 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.7999 1.1281 0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 -2.0927 0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -3.1354 -0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -3.2699 0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -0.1234 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 2.5573 -0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0163 3.3489 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 0.6498 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 1.7141 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 4.5907 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 1.3823 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 0.4693 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8139 0.2020 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 5.5823 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 5.2828 -2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 0.3651 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -1.2256 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 1.1766 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.5428 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.8719 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 1.0801 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.6393 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 0.1722 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 -4.2507 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 0.0718 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -4.1894 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 1.1844 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 -1.1383 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -4.1094 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5131 1.0359 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 -1.1830 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -4.0843 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -4.1512 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 3.2679 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 2.7118 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 3.6778 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 -0.3605 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 0.5657 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 4.2811 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 2.4620 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 1.0491 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 0.4668 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.4324 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 0.4552 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 0.3207 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 6.5271 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 5.2085 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 5.8056 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 4.5974 -3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 6.1456 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 5.6361 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.8752 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -1.1852 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -1.5576 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 1.7089 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -1.3415 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7868 -4.2649 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -5.1744 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 2.1635 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 -2.0505 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -4.0724 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 1.8747 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 -2.1046 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -4.0249 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -4.1613 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 11 36 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 25 28 2 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 33 65 1 0 0 0 0 34 37 2 0 0 0 0 34 66 1 0 0 0 0 35 38 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M END > 46903002 > 1.2 > 1 287 146 116 103 15 255 283 230 216 275 32 181 55 276 120 148 60 104 89 58 280 193 290 41 106 190 161 223 57 264 81 207 291 212 149 250 226 271 155 71 191 239 196 261 188 114 126 200 214 153 266 136 198 247 278 233 115 94 253 172 242 143 119 34 197 47 195 293 162 262 91 150 145 248 130 134 160 90 286 204 28 13 294 296 59 184 281 51 218 227 88 180 185 117 4 123 206 18 284 54 169 78 269 183 202 100 82 137 186 110 53 80 2 258 268 220 209 254 83 64 48 221 244 63 256 72 97 231 92 75 25 229 274 65 101 267 132 285 189 163 179 111 21 251 11 37 108 289 282 215 19 52 49 113 46 42 165 9 194 66 67 154 98 178 270 232 265 133 74 171 157 99 156 26 124 29 222 68 166 129 27 158 43 164 279 199 246 288 176 159 107 12 8 234 20 235 170 245 93 141 40 219 295 241 201 142 10 24 263 173 224 151 203 174 17 61 213 62 175 95 187 139 102 125 39 79 205 105 22 208 259 112 16 77 249 56 228 33 121 243 118 6 36 44 76 45 168 70 252 238 3 236 167 292 7 127 109 273 177 147 73 144 14 122 85 272 131 50 182 31 237 23 135 35 86 240 260 140 87 84 38 257 138 210 128 69 225 192 152 277 96 30 217 211 5 > 45 1 1.33 10 -0.42 11 -0.62 12 0.42 14 0.11 15 0.57 17 0.3 18 0.5 19 0.48 2 -0.65 22 -0.14 23 0.05 24 -0.15 25 -0.15 26 -0.3 27 -0.15 28 -0.15 3 -0.65 30 0.44 32 -0.04 33 -0.15 34 -0.15 35 -0.15 36 0.16 37 0.16 38 -0.15 39 -0.01 4 -0.57 5 -0.28 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.23 9 0.31 > 10 > 11 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 16 20 21 hydrophobe 5 5 32 35 38 39 rings 5 8 9 10 23 26 rings 6 11 31 33 34 36 37 rings 6 22 24 25 27 28 29 rings 7 1 6 7 12 14 15 17 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAEDA00000001 > 84.2257 > 55.844 > 10032420 55 17702648961284871657 10290309 65 18050570642650986348 10319688 45 18409163350451530700 10815517 723 18409450319318939734 10974685 15 18266192647138355182 12522641 33 18120081802952122053 12788726 201 18343298210803145482 13761468 95 18410567371076506366 14068700 675 17986671670289386959 14117953 113 18410009944946412871 14725015 67 18055914544646786471 14856354 85 16343701066855684492 15001296 14 18338237068322441522 15297060 5 17988650687702826163 15439362 3 17473254380212328908 19311894 1 18193550292966537670 19958102 18 18342178830619429654 20764821 26 16753804893964453843 20771845 165 17975135340175645068 21796203 349 17827956071323459267 22019808 20 17683495395809365581 23191077 185 18260540110111891152 354706 35 18121193425938636919 469060 322 18337125548144940907 50677037 204 18122336046058463308 5080951 261 18129643263097954814 56638632 33 17983578795271998689 70634741 139 18269274728818629296 7226269 152 18131354158693650346 > 753.09 13.56 7.39 2.06 33.81 0.21 -1.08 1.09 -0.48 -8.65 4.86 -2 -1.77 -0.3 > 1602.919 > 420.9 > 2 5 10 $$$$