65277021 -OEChem-05042407553D 37 38 0 1 0 0 0 0 0999 V2000 2.0050 1.5870 1.8150 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 1.6204 0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 0.1647 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 0.5576 1.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 1.2325 -0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3418 2.3379 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 -0.0925 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -1.0828 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 3.6758 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 1.0815 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -0.0886 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -0.4106 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -0.9943 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.7010 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -2.5106 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 -1.6305 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 -2.2142 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -2.5323 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 1.1082 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 2.4723 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 2.0399 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 2.2892 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 -1.1410 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 3.5808 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 4.4101 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 4.0755 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 0.2765 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 -0.7575 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 0.2866 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -1.4273 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -0.6658 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -3.2295 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -2.8269 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -2.5545 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -1.8765 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 -2.9162 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -3.4817 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 65277021 > 0.6 > 1 189 82 298 119 207 255 214 294 270 179 176 80 71 185 316 186 152 145 287 260 304 172 25 125 130 313 110 107 169 190 281 199 319 143 221 311 261 317 296 52 239 284 201 196 166 250 120 187 70 276 271 273 39 290 63 288 257 289 282 235 69 227 226 310 246 121 178 32 272 249 256 154 75 122 79 45 35 171 285 140 118 262 177 247 291 22 213 202 299 314 231 193 293 305 243 66 17 318 301 251 54 200 37 195 27 220 97 275 259 208 267 53 150 238 248 216 64 175 109 209 90 254 104 137 302 274 180 56 280 265 263 315 165 134 266 29 155 258 236 106 151 240 100 205 6 309 174 286 78 242 133 58 144 83 192 300 173 306 279 131 65 297 292 161 295 61 149 320 158 253 278 268 234 211 321 36 81 94 210 89 283 129 312 51 148 230 127 241 34 101 217 48 112 117 91 183 228 47 212 92 219 57 114 215 141 224 15 225 10 269 308 68 55 20 232 244 108 237 7 96 206 111 46 62 60 135 72 307 229 160 31 188 303 132 24 59 88 164 33 197 136 277 99 23 233 203 162 50 191 194 87 43 73 86 222 123 126 264 147 167 40 30 8 142 28 102 116 113 204 153 252 21 77 198 159 103 124 14 157 67 182 218 181 84 19 44 49 245 168 223 184 170 11 76 128 156 2 105 41 13 38 93 18 115 16 26 12 42 98 4 3 95 9 138 139 85 163 74 5 146 > 20 1 0.18 10 0.46 11 0.34 12 -0.15 13 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.85 22 0.4 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.51 5 0.51 7 -0.14 8 0.18 > 5 > 7 1 2 donor 1 9 hydrophobe 3 2 3 10 cation 3 3 4 11 cation 3 8 14 15 hydrophobe 5 1 3 4 10 11 rings 6 7 12 13 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E40C5D00000001 > 29.6953 > 35.752 > 107951 10 17391093451093701043 11322862 65 18263921030224337125 11582403 64 16038494144987221152 12202030 40 18343862225448831424 12363563 72 17971176260939252099 12500047 106 18120366567229767380 12553582 1 18189906485613979995 12596599 1 17632588179137208918 12714826 92 18341347595116612238 12841375 5 17395597424530542441 13296908 3 18273494568061326042 13533116 47 17559400365024979203 13681431 1 17754454874289974165 14022347 108 18113888386695541977 14115302 16 18048600309634760972 14787075 74 14538010796011734233 15422964 175 18193555794940203075 16752209 62 17969207976623374757 1813 80 18189623924326788267 19049666 15 18341320094420007944 19766037 51 18264222442070178266 20361792 2 18191585470160906379 20645476 183 17753335261782313701 20645477 70 17774993622267535214 20711985 344 18187915167172008905 21524375 3 17759229705439226285 21665056 4 18047468916111390221 23419403 2 13099066657092215973 23526113 38 17987212491848704088 23557571 272 18261659467612845484 23559900 14 18338503184648647072 2748010 2 18201707445288907436 3082319 5 14490737014149663731 3084891 72 17619620285690716880 5262128 65 17822579416160585268 57210444 14 17832425293742792509 576247 118 18043264619933247289 6049 1 18272651251243591800 7097593 13 17273992396017845963 7615 1 16877937218446275820 81228 2 18334563655956082233 84936 31 17402048293763754633 9709674 26 18341314631137334708 > 359.34 6.79 3.47 1.64 4.37 1.5 0.17 -3.97 -0.96 -2.68 -0.86 0.51 0.2 2 > 729.446 > 212.2 > 2 5 10 $$$$