59044167 -OEChem-04252403193D 75 76 0 1 0 0 0 0 0999 V2000 -7.9401 -1.3427 1.2239 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -0.7404 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -2.4340 1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -2.7801 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -0.1405 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 -1.6562 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4189 0.2053 -0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -2.1768 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.4090 -0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5829 0.0595 1.1104 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9339 1.5567 1.3456 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1856 -1.8697 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -1.7416 -0.2051 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2190 2.5521 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -1.4539 -2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -3.6960 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 -0.3012 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 2.4975 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 1.9483 2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -2.0273 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 3.3865 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -1.2828 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 3.2072 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.7730 0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6979 2.2004 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 2.5565 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 3.8161 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 0.4160 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 0.4867 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 0.0810 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -0.3053 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 -1.1618 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6394 -0.2733 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7411 0.0498 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 0.2119 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -0.1368 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 1.6772 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 -0.6739 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 2.3786 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 3.5720 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -0.3881 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -1.5371 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -1.8744 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 -4.0120 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 -4.2846 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 -3.9739 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -0.8794 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3957 0.7379 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 -0.6874 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 2.8202 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 1.4674 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 1.7852 3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 3.0029 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3304 1.3557 3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -1.7282 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -3.0924 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 3.1764 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 4.4398 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 -1.6554 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -2.0738 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 0.7194 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 2.9187 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 2.2840 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 2.1990 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 4.8239 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 3.9239 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 3.2085 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 0.2700 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -0.2555 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 1.4835 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 0.0341 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 -1.6770 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1143 -0.8524 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5724 0.5310 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3956 0.7382 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 59 1 0 0 0 0 3 13 1 0 0 0 0 3 60 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > 59044167 > 0.8 > 1 161 192 59 206 282 263 243 278 320 188 209 52 63 179 124 220 106 246 173 57 308 232 181 292 277 103 67 174 281 327 6 89 195 295 247 262 187 289 207 139 56 203 287 305 48 113 321 284 253 105 149 199 229 127 115 80 16 146 176 268 254 224 271 279 309 272 294 249 132 49 82 257 283 311 156 171 317 118 153 172 167 328 238 7 264 168 261 38 81 250 163 325 169 137 302 313 323 226 158 47 242 197 145 141 256 128 307 304 58 165 290 136 296 12 228 237 300 303 241 285 205 157 293 159 211 117 288 28 142 2 31 301 208 166 22 23 319 9 286 248 274 135 219 280 314 64 30 140 191 227 39 216 131 223 27 170 94 190 104 231 11 60 225 244 180 266 273 297 240 147 50 275 114 202 198 315 43 101 85 185 133 312 126 134 306 122 138 17 324 164 326 74 102 233 76 150 175 108 86 79 316 3 24 218 200 45 98 116 21 201 91 100 299 217 234 29 189 148 318 120 61 267 99 78 121 276 265 255 36 221 87 235 26 154 182 298 42 178 193 32 252 70 15 194 130 269 97 155 183 46 230 112 213 260 62 236 259 258 88 222 196 251 310 41 119 245 109 152 14 65 270 144 66 75 125 204 51 210 291 53 93 72 44 73 322 95 214 35 84 77 54 40 151 143 212 96 110 92 239 186 177 34 8 215 69 5 71 18 123 37 90 25 184 83 55 33 129 111 19 162 68 160 107 10 20 13 4 > 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 > 4.4 > 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings > 34 > 2 > 3 > 2 > 0 > 0 > 1 > 4 > 0384F14700000001 > 69.7079 > 50.751 > 10165383 225 18130785707620073392 10864689 126 18187929418174567363 11607047 141 16485878847150527407 11828532 37 17822302313376582922 12156800 1 13420646398473832716 12166972 35 17458636570763057950 12422481 6 18341613702790508665 12522641 24 17561082518766985017 12539745 222 17460588123173973346 12717326 120 16662631006705003155 12857493 111 18259983761239244549 13402501 40 18340767040783535940 13533116 47 18060705008838270776 1361 2 18342738532944442103 13751561 76 18333737926659783810 13914758 101 13984660326926726999 14725015 67 18261946359006994792 14910700 183 18411140216919842475 15328829 1 17632288021906653869 15419008 47 17821727217793556301 15721738 202 18059860540799729945 15840311 113 17632580461607673433 19301679 30 18410580587239709825 1979834 28 18342174496796876696 20554085 129 16877656860477333667 21585482 310 18041010565499076259 21716022 299 13972588745757342118 23522609 53 16271663247348198387 23559900 14 18113907087484133077 24771293 8 18413111654126330033 24771750 20 17899721221070007277 3633792 109 18342173342294465321 394071 54 18272096002219214915 4093350 32 17489599956536121319 4760202 170 18340758270851396269 5265222 85 17397286282686375437 86090 222 18410015437919375386 > 669.23 19.25 4.18 1.94 39.93 1.45 -0.21 -5.15 -5.44 -6.08 1.67 -1.42 0.34 2.9 > 1342.739 > 397.6 > 2 5 10 $$$$