54734682 -OEChem-05052420123D 40 43 0 0 0 0 0 0 0999 V2000 2.3428 -0.5264 1.9409 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -3.2777 0.7165 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 0.3222 1.8522 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 2.3950 2.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 3.8407 -1.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 -1.8289 -2.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -3.2180 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 1.5843 -1.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -1.7189 1.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -0.9943 -0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -1.5721 -2.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 0.5682 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 0.8767 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -0.8201 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -1.5362 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 2.2028 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 2.9106 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 3.1911 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -1.4254 -1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -3.4168 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 0.8091 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -0.0152 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -2.7794 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -0.9090 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 1.8458 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 0.2081 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 2.0454 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 1.2384 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 1.3372 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 4.2276 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -2.9737 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -4.4758 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -1.4635 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 2.4799 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -0.4164 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 3.3482 3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 2.8424 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2169 1.4085 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -1.9976 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -1.2633 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 10 22 1 0 0 0 0 10 24 2 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 M END > 54734682 > 0.8 > 2 122 186 46 237 340 344 76 315 99 25 278 66 40 73 181 78 196 352 63 305 257 256 27 252 90 295 88 304 26 204 5 228 343 227 264 279 36 312 330 47 30 201 65 210 341 226 301 54 354 15 225 232 249 254 164 202 280 338 49 172 156 140 221 93 199 345 1 319 87 120 177 92 183 43 21 324 7 110 238 258 74 6 346 271 289 342 9 128 154 288 96 211 320 167 302 77 207 351 208 266 97 139 125 108 260 318 29 121 188 176 24 91 233 117 277 347 124 80 4 100 148 296 213 37 52 67 64 306 8 32 103 115 229 85 175 303 113 69 55 149 50 272 60 18 114 3 179 98 45 138 157 31 147 284 209 61 292 51 44 163 82 106 322 119 94 287 281 56 16 191 268 20 293 189 276 11 192 35 127 265 118 336 314 317 155 206 146 173 86 348 166 240 241 165 178 142 105 89 339 12 323 10 200 299 310 182 193 23 333 133 59 353 84 161 145 332 48 309 247 313 216 195 123 112 22 58 194 53 239 169 290 298 269 68 83 307 300 38 42 101 350 248 171 185 217 158 270 255 325 197 102 160 81 273 170 329 57 143 308 130 275 291 14 135 107 242 79 223 13 131 212 251 274 198 137 327 219 321 218 349 116 236 220 19 126 168 222 62 151 34 337 331 70 224 294 246 174 334 243 39 33 215 180 244 152 311 285 286 28 259 190 203 144 129 297 326 75 162 262 267 95 150 104 153 134 245 205 111 235 231 250 71 132 17 187 41 261 234 184 214 316 282 253 109 328 263 72 230 136 159 335 283 141 > 38 1 -0.08 10 -0.57 11 -0.8 12 0.06 13 -0.01 14 -0.09 15 0.1 16 0.12 17 0.62 18 -0.14 19 0.72 2 -0.29 20 0.29 21 0.04 22 0.23 23 0.57 24 0.44 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.37 3 -0.08 30 0.15 33 0.37 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 39 0.37 4 -0.53 40 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.49 9 -0.49 > 6 > 11 1 11 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 12 13 14 15 rings 5 3 10 21 22 24 rings 6 21 22 25 26 27 28 rings 6 8 12 13 16 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 90 > 03432F5A00000002 > 63.7646 > 55.964 > 10937287 8 18189895494676339233 12156800 1 14020516714830009834 12633257 1 17605530319090303384 13134695 92 17972593286398717219 13965767 371 17313374673515915646 14848178 96 18408039619909263213 150020 26 13336388223486668889 151778 21 18260275152513907249 15210252 30 18048622338353437748 15848702 68 18335698313042304270 16067690 210 14563948928536942373 20775530 9 9078850579359343137 21315764 21 18335707092024458601 21860390 5 18343016649483366518 23559900 14 18335138665734078337 238 59 17274270568270233054 44317340 157 18337382744246364669 46194498 28 18057068958123868678 474 4 18335132073412946859 495365 180 18335130973721899467 513532 50 18059282159329974450 5252454 2 18124336022948496081 550186 7 17326639379799861572 58260988 521 8646484069509852806 6086070 43 18337677408319159059 6201320 215 16826720098420225264 6201320 77 14638195705986864696 633830 44 18340773659122241725 7808743 9 17829339325407258392 > 544.37 10.19 4.53 2.39 17.81 0.5 0.42 6.9 2.71 -4.91 -0.31 -1.61 0.11 0.67 > 1160.721 > 303.6 > 2 5 10 $$$$