6915922 -OEChem-03282422153D 37 36 0 1 0 0 0 0 0999 V2000 -4.6197 2.0484 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -0.6898 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 0.1917 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -0.0774 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -0.4978 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -0.9958 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 0.4249 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -0.3338 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6531 -0.2770 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 0.5942 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 -1.2531 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 0.9551 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 -0.0897 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -0.9640 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -1.6273 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 0.4967 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 1.1092 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 0.8680 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 0.1713 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -0.7980 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 -1.4124 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -1.2712 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -1.9248 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 1.3309 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 0.7405 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -0.0973 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -0.5837 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 -1.1946 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 0.8858 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 1.5194 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 -2.1896 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4276 -0.7747 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -1.4977 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 0.8646 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.5774 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3166 -1.0011 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -0.3604 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 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 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > 6915922 > 0.8 > 1 307 17 23 329 115 183 15 200 120 19 53 151 282 67 333 32 144 40 162 39 278 187 99 108 47 225 274 129 27 165 259 70 331 48 186 269 56 55 268 102 30 264 78 5 297 311 38 209 64 153 57 185 285 101 117 9 13 276 324 20 146 299 97 323 8 168 235 287 16 164 213 205 181 175 159 83 271 100 192 34 122 223 178 263 173 315 11 196 81 50 317 69 18 43 60 138 128 82 279 182 37 332 107 35 127 118 2 258 12 234 154 95 220 320 76 3 191 322 147 335 284 303 290 71 44 157 49 226 24 4 73 98 309 158 289 325 233 111 116 318 14 312 224 42 79 166 152 59 68 45 132 201 52 257 326 89 96 123 305 190 113 194 126 22 265 231 66 206 31 109 292 203 51 61 195 62 131 145 112 327 84 28 104 199 241 188 130 29 72 46 80 319 94 252 328 184 293 308 197 26 156 288 273 294 212 316 215 140 65 310 240 247 260 75 137 58 134 248 141 41 139 135 336 7 36 304 136 170 193 238 228 133 74 155 124 300 283 21 306 110 250 119 204 239 106 174 163 219 169 272 211 334 218 291 33 295 244 176 180 253 77 93 254 286 251 237 207 217 230 179 143 148 86 275 172 221 114 281 227 202 142 210 121 330 277 88 246 298 314 6 54 149 103 161 189 87 236 321 249 243 160 150 177 302 222 167 245 229 301 91 25 125 10 85 296 242 313 208 63 216 267 256 280 261 232 198 92 105 270 90 255 266 214 262 171 > 4 1 -0.57 12 0.45 34 0.06 8 0.06 > 9 > 3 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe > 13 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0069875200000001 > 2.6997 > 15.223 > 11315181 36 17967535705220445499 12091667 2 18343582957958807679 13533116 47 16370711610085815584 14123238 8 17822008722323113286 14251718 22 18272652363386764410 14251731 8 18202563973209948448 14251764 46 18335137609504536790 15501527 16 18342461405118057369 15778101 99 18342461392338812961 17834072 33 18343301504678252214 17834076 25 18335701659032837418 19433438 28 18343580780716240073 19489759 90 18411981369041709571 20281389 69 18411135853300972528 20621476 66 18271253707762095753 20621476 8 18187364281987197102 20645477 70 16845305895066527630 220451 1 16558752325628668278 23402539 116 18343861126005710548 23536379 177 18410573977168269154 42788 4 18411699902755147134 4463277 17 18411981373753648424 54446538 1 18408604789975602909 6327066 14 18118678817520162621 8209 1 18334011713676435711 > 261.66 17.9 1.23 0.65 17.57 0.43 0.01 1.24 0.82 -2.13 0.04 -0.05 0 -0.22 > 470.3 > 169 > 2 5 10 $$$$