66859199 -OEChem-05092408483D 57 59 0 0 0 0 0 0 0999 V2000 -0.7226 3.5252 1.5497 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 3.3236 -1.3487 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 -1.0762 -1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -2.7833 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.9224 0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -0.7973 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 0.0114 1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -1.8636 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 2.9767 0.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 -0.7928 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -0.4337 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 -1.5804 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 -1.2399 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 -0.5277 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.5586 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -1.3448 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -2.8220 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 0.7830 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -1.0353 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 1.9397 2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -1.5244 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -2.9735 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -4.0243 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -1.7654 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 3.2487 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 2.9650 -1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 2.8141 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 2.8615 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 2.4994 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -1.2293 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 0.2470 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2384 0.6356 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8168 -0.6326 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -1.4816 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2878 -2.6484 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 -2.3059 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1317 -0.8900 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 1.2267 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -2.2061 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 1.9929 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 1.8056 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -1.2607 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -0.6609 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 -1.6316 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -2.0556 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -3.7267 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -3.2942 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -3.9411 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -4.9520 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -4.1220 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -2.6395 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 3.0397 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 3.5940 -3.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 1.8612 -3.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 3.3873 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 2.1564 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 1.7081 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 25 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 66859199 > 1 > 1 36 142 245 75 174 253 192 181 158 175 263 284 177 168 288 247 295 151 294 81 213 248 238 231 291 53 190 233 285 44 212 65 126 194 176 85 83 261 268 84 109 256 118 258 286 221 202 250 222 107 144 67 119 278 73 298 155 30 242 61 282 100 140 96 266 153 133 127 169 180 275 170 148 92 281 205 270 8 217 91 42 244 77 171 204 296 299 226 24 178 239 219 206 271 115 31 34 10 33 43 131 149 184 87 23 163 199 249 246 138 297 218 134 56 86 224 150 230 203 283 110 124 111 45 32 207 123 154 228 122 173 120 128 112 279 26 152 196 94 80 255 147 47 62 195 183 137 108 274 97 99 114 215 90 287 78 27 292 210 276 197 243 234 12 130 101 241 277 48 93 21 189 68 200 15 19 254 186 201 82 98 22 113 52 262 209 227 72 40 145 165 125 240 161 54 95 129 236 7 117 290 121 70 211 139 237 157 89 167 64 135 69 38 160 102 229 11 252 50 257 29 9 16 18 264 76 272 37 25 166 162 74 17 293 6 159 273 104 141 193 179 51 5 71 223 132 251 260 267 60 265 14 269 164 20 146 220 66 13 106 156 49 143 136 57 232 280 103 259 225 235 4 58 216 182 198 172 88 289 214 35 2 116 187 188 28 39 46 185 105 41 3 208 191 63 55 59 79 > 29 1 -0.29 10 0.37 11 0.37 12 0.28 13 0.28 14 0.1 15 -0.15 16 -0.15 17 0.28 18 0.17 19 0.43 2 -0.08 20 0.37 24 0.78 25 0.43 26 -0.14 27 0.05 28 0.18 29 0.18 3 -0.56 38 0.15 39 0.15 4 -0.43 5 -0.57 51 0.37 6 -0.84 7 -0.62 8 -0.55 9 -0.57 > 9.2 > 10 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 donor 1 9 acceptor 4 17 21 22 23 hydrophobe 5 2 9 25 26 27 rings 6 3 6 10 11 12 13 rings 6 7 14 15 16 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03FC30BF00000001 > 76.5363 > 50.75 > 10675989 125 18196098965066918848 11045515 52 18263924341375038271 11069576 57 18411984701947179924 11513181 2 18057622970983050478 12156800 1 17100271564932866640 12166972 35 18335140869089543023 133893 2 18043840690959425856 14068700 675 18270678667074367506 14114207 22 18263067968531847252 14556957 393 17898596205942440470 17686467 74 18338793413349398058 17899979 19 18186523229012788948 1813 80 18339355271262481939 18365409 1 17696746667716099553 19026451 147 18412829092475524574 2132832 1 18340488872103305784 21344244 246 18339076124221193318 23559900 14 18339348752256572195 25019877 29 17346590851604978118 25147074 1 18059870458554378145 3504750 166 17470158164396615138 4046055 25 18269833121305906503 44802255 64 16812672635078781356 45266715 3 18055085504326140372 46194498 28 18040709316366379733 463206 1 18198907104857257380 469060 322 18045791083021673474 5081480 168 18041268890660298309 513532 50 17059495295342121368 6669772 16 17411888862133342849 7471813 234 18341334409408809916 9925002 15 18127989511141241609 > 566.97 11.68 5.58 2.04 12.57 2.17 0.55 -13.22 3.94 -8.49 0.97 0.3 1.58 -2.44 > 1158.68 > 332.1 > 2 5 10 $$$$