69021687 -OEChem-04182403163D 45 47 0 1 0 0 0 0 0999 V2000 1.5886 0.1229 -1.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 0.4825 0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 0.4740 -1.7127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 0.8508 2.3809 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 0.8073 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 1.1225 0.6883 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1579 0.8487 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 0.0383 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 2.5540 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 0.7221 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 0.7139 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -0.0103 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.2017 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 0.1652 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -1.1023 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 0.3714 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -0.3019 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -0.8486 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 -2.1163 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 -1.9894 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.5317 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 0.8277 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -1.5933 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -0.4059 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 1.1629 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 2.7808 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 3.2935 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 2.7046 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -0.8654 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 0.8843 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 0.8001 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -1.1025 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 0.6285 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 1.0319 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -1.2157 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 0.0334 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9324 -0.7516 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 -3.0047 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0602 -2.7791 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 1.5634 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 0.7068 2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -2.4468 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 1.8157 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -2.5407 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4480 -0.3999 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 22 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 69021687 > 0.8 > 4 51 49 276 100 163 280 220 160 167 1 6 299 149 194 52 67 165 246 249 261 252 177 300 164 301 84 146 138 3 287 268 140 38 187 93 108 145 13 11 156 314 85 259 122 312 292 213 265 76 70 66 137 59 81 275 285 214 210 282 92 112 295 86 144 290 40 171 198 236 73 148 260 237 141 36 68 89 231 257 158 254 77 129 178 298 57 294 104 62 224 95 111 212 235 8 201 83 34 97 35 269 262 305 293 157 291 256 303 176 12 41 247 278 238 114 119 277 264 208 61 227 21 44 317 101 311 318 270 124 128 53 9 281 117 26 188 48 113 2 125 271 19 179 240 56 151 185 258 37 289 63 288 272 197 219 115 87 244 283 310 183 248 106 168 28 69 45 55 263 203 181 243 234 274 80 82 109 245 230 199 216 175 173 242 118 286 253 30 225 161 218 147 64 273 43 180 209 7 159 98 316 94 74 50 251 226 133 155 17 65 33 211 143 116 228 182 279 79 215 47 196 42 154 169 22 186 192 166 150 105 195 139 296 306 190 304 135 222 121 162 313 58 75 297 130 88 142 31 267 309 107 202 204 233 127 308 302 172 136 5 250 120 193 205 307 14 23 284 126 54 221 239 170 153 102 32 232 266 78 10 72 110 241 132 123 189 91 46 18 39 16 25 191 96 206 223 29 71 207 217 229 24 315 15 27 131 152 90 200 255 103 99 20 319 174 60 134 184 > 36 1 -0.87 10 0.41 11 0.16 12 0.37 13 0.14 14 -0.15 15 -0.15 16 0.72 17 -0.14 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.16 3 -0.62 31 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.29 7 -0.14 8 -0.14 > 6 > 8 1 1 donor 1 4 donor 1 5 acceptor 1 9 hydrophobe 4 1 2 3 16 cation 6 2 3 7 10 11 16 rings 6 5 17 21 22 23 24 rings 6 8 14 15 18 19 20 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 041D2FF700000004 > 80.3682 > 40.596 > 10 15 17846777429932057278 10066227 112 7997965761158905982 106641 1 15554447431540612247 10674148 151 18334575755637974153 11135926 11 17603863387091807403 11315181 36 18333734628551953469 11646440 116 15626223520600096010 11724838 91 18130785686060535316 12555020 224 15792021098775310545 12596602 18 18272370833097738210 12670543 26 14923660887128168455 12730499 353 14908187435106877420 13177829 20 18343862238861078370 13668630 136 17313104163474900802 13782708 43 18113622266168742650 13914758 101 16081080463692022694 13964095 4 11674876688949027998 14211702 104 18336276668833166878 14251752 14 11169908394728985486 14251764 18 14620791613359315415 14461889 52 18131350813278006774 14849402 71 14045448007809505722 14856354 85 10735866279881324105 14933364 13 10663819685101218390 15183329 4 12685087086144878854 15188451 53 18334858328913203798 15716309 27 18060420213835665095 15876981 60 18335146354058855013 17093844 174 17775568620495752209 1768 4 16128365026523588362 17857418 61 17603867797474295154 190975 80 17275101768822162743 19377110 9 17275387582153607750 19489759 90 18334298652030966345 2026 5 18113336431838202899 21130935 74 18336264544894422818 21623969 137 18060704974731642614 21756936 100 12391513083946334589 21859007 373 13479401829892023526 2215653 11 15864074265276864884 22224240 67 15195569005129499295 23081809 10 17822305565072760652 23198884 109 11314026881345135943 23402539 116 16515688844635580853 23559900 14 18188771781472774857 249057 25 18260841396596988428 2747138 104 16487265399347132522 29717793 49 15574717993687552926 3004659 81 13912328971894371918 34797466 226 14764347167998830048 3663271 9 18411982430162330536 4015057 19 17095822008388482253 4058900 60 7925645417859072293 5104073 3 16414370952638731902 5758199 1 14405188378131771303 59682541 35 15482671321090636567 59755656 215 15213295305775123130 9689198 14 11671787082639355846 9953998 17 15698004063652155927 > 469 21.89 1.8 1.46 27.24 0.27 -0.17 9.62 -2.18 -2.33 -0.37 -0.42 -0.15 -0.39 > 1003.701 > 251.4 > 2 5 10 $$$$