22124497 -OEChem-04262405073D 81 86 0 1 0 0 0 0 0999 V2000 2.2532 1.8764 -0.2376 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 2.4883 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 2.3972 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 0.5389 -2.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 3.0944 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 0.3109 -0.4563 N 0 3 1 0 0 0 0 0 0 0 0 0 3.0545 -3.9447 -2.8318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 1.5023 -0.9851 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 -0.3086 2.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 4.7233 -0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -2.0186 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -0.5744 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -1.7267 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -2.7779 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -2.8304 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -0.4177 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -3.1441 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -3.2333 -2.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 0.4848 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -2.5830 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 0.0646 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 0.5906 -0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8475 1.6665 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -2.1081 2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -0.7937 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -0.7965 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 1.5269 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 1.6385 1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -0.7703 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 2.7037 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 1.3590 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 1.4707 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 -1.4514 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 3.5147 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 -0.0763 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 1.3310 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 -1.1451 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 2.7206 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 3.9516 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 -2.3020 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 -1.6486 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 -2.8132 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7271 -2.4902 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -0.4770 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -0.2615 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -2.1886 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 -3.7036 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -2.2763 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -3.7428 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -2.2432 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 -3.7281 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -3.8909 -3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -2.3562 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -4.1767 -3.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -3.6089 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 1.0574 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.0444 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -2.7665 3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -0.4450 4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -1.4996 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 -1.2191 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.2605 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 1.5601 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 1.7585 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 1.2534 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 1.4518 3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 0.5589 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 1.2017 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 0.0770 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.3343 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 1.8477 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 2.3507 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 4.6204 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 3.0934 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 4.4771 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -2.5659 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 4.4669 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 5.2654 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 -1.3976 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -3.4699 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7346 -2.8985 0.3503 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 23 1 0 0 0 0 4 19 2 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 54 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 35 1 0 0 0 0 9 37 1 0 0 0 0 9 69 1 0 0 0 0 10 34 1 0 0 0 0 10 77 1 0 0 0 0 10 78 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 2 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 28 32 2 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 35 2 0 0 0 0 30 34 1 0 0 0 0 31 36 2 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33 37 1 0 0 0 0 33 40 2 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 41 2 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 41 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M CHG 1 6 1 M END > 22124497 > 1.2 > 1 111 74 133 238 56 206 75 172 59 251 306 175 36 159 16 244 104 273 30 35 236 144 295 267 67 247 319 93 305 141 320 183 23 101 91 178 171 326 316 307 221 255 154 288 207 208 138 286 14 226 272 158 263 77 227 32 38 266 184 95 199 325 234 321 107 8 193 114 310 287 302 257 209 164 212 129 317 297 81 254 296 136 152 117 300 192 252 145 15 311 37 131 289 86 312 166 76 261 230 188 203 179 60 40 29 246 220 239 17 46 304 190 223 324 328 237 182 105 140 100 169 70 195 137 132 293 222 82 98 73 280 108 151 52 278 274 10 309 49 168 156 276 186 322 189 177 196 201 27 283 22 155 84 167 97 271 256 240 282 128 250 225 268 308 130 163 123 233 146 161 218 57 202 103 165 83 45 61 106 260 69 228 125 215 26 216 44 187 19 127 58 55 150 290 124 235 4 109 299 301 112 213 197 20 134 191 43 18 62 313 3 28 204 314 139 303 210 50 115 253 214 176 121 126 11 113 118 94 200 281 7 78 12 231 318 205 270 9 64 211 284 92 42 13 47 135 198 292 217 143 323 248 102 173 229 258 262 277 160 224 6 298 285 41 96 241 157 294 90 149 34 122 232 147 249 264 33 174 242 53 2 120 21 259 65 110 119 243 87 269 71 291 148 194 88 31 219 51 99 162 279 315 142 54 24 5 48 275 181 72 170 327 180 153 116 85 80 68 66 63 185 89 79 39 245 265 25 > 57 1 1.68 10 -0.99 11 0.14 12 0.5 13 -0.14 16 0.36 17 0.27 18 0.27 19 0.9 2 -0.65 20 -0.15 21 -0.15 22 0.36 23 -0.01 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.18 3 -0.65 30 0.57 31 -0.15 32 -0.15 34 0.33 35 -0.3 36 -0.15 37 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 54 0.36 55 0.15 56 0.15 58 0.15 59 0.15 6 -0.64 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.27 7 -0.9 76 0.15 77 0.36 78 0.36 79 0.15 8 -0.73 80 0.15 81 0.15 9 0.03 > 10.4 > 18 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 34 38 39 hydrophobe 5 6 11 12 13 16 rings 5 9 29 33 35 37 rings 6 13 16 20 21 24 25 rings 6 23 27 28 31 32 36 rings 6 33 37 40 41 42 43 rings 6 7 11 14 15 17 18 rings > 43 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 015197D100000001 > 111.4071 > 91.546 > 10165383 225 17774443918262552802 10258939 38 18408318921257813827 10974685 15 17749670671173929052 11421498 54 18114456868503400873 11488393 25 18272369712190817130 11578080 2 18339925896391091657 12107698 1 18114454681938207752 12422481 6 18410004481832758522 12633046 712 17699306372784734471 13540713 4 18339924796900199132 13690498 29 18119271500951516247 14068700 675 17823688849384757421 15775530 1 18338801104538150325 17909252 39 18128835070464615006 17913733 40 18060133258775875760 23559900 14 17698424551753743044 4340502 62 17702954763162152334 46194498 28 18272097054112149686 6004065 56 17826232084641844579 613672 6 18115038527556130419 70251023 43 18335714827482130259 > 840.39 13.39 5.23 2.94 7.45 2.19 -0.18 -1.53 -3.39 2.52 3.82 -1.61 -1.39 4.55 > 1832.216 > 459.3 > 2 5 10 $$$$