69373712 -OEChem-04162408203D 47 49 0 0 0 0 0 0 0999 V2000 -4.6200 1.5040 2.0219 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 0.9147 -2.2448 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -0.4629 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -2.5982 1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 1.2956 0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -2.8042 -1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 -1.3155 0.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 1.4750 -0.7427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 0.0947 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 2.4528 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -0.0342 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 1.0531 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -2.4410 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 -1.5115 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -0.3060 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 0.8973 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 1.3352 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 0.3244 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 2.2776 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 -2.9178 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 2.7720 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 0.1483 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -3.5297 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -0.1201 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 0.8781 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -0.7686 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 1.2275 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 -0.4193 -1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 0.5787 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -3.2930 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -2.1521 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 1.7829 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 0.4779 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -0.5890 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 3.1824 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 2.7204 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 3.4788 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 3.1776 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 -0.7264 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 0.0197 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -4.4867 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -3.6951 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -2.8564 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -1.5550 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 1.1428 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3410 2.0045 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 -0.9254 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 M END > 69373712 > 0.8 > 2 247 136 210 286 220 167 251 198 225 301 281 152 312 23 185 249 224 240 236 218 325 231 211 100 237 187 164 116 219 318 246 206 284 310 200 298 183 297 314 250 276 241 56 201 268 271 148 327 191 309 257 193 59 238 239 180 95 266 188 280 273 72 29 209 222 253 270 275 234 245 162 73 308 17 109 144 39 282 320 269 267 264 49 91 82 154 44 322 129 175 228 324 299 315 283 203 114 101 93 28 157 259 295 90 306 156 287 274 261 179 258 138 304 137 92 62 279 125 104 166 323 133 66 223 94 64 208 18 293 252 174 202 262 58 113 178 277 47 300 120 226 265 33 260 168 74 71 243 155 199 145 46 326 229 186 15 292 307 151 294 212 165 38 207 169 42 68 98 291 215 316 77 87 10 159 158 110 296 128 41 230 130 254 170 196 217 12 272 235 34 303 84 319 177 20 205 172 213 161 21 244 107 263 242 197 35 232 8 124 81 216 112 121 132 153 123 288 313 51 27 305 70 285 103 204 99 227 255 194 131 111 256 140 76 142 78 150 83 79 189 7 181 302 127 85 63 190 108 65 176 60 171 278 289 233 311 139 173 24 86 89 163 214 26 134 221 31 119 11 122 195 149 143 160 118 54 67 61 19 182 290 141 9 16 117 96 48 115 321 102 30 97 57 36 50 45 184 106 146 25 248 5 80 37 53 135 88 317 69 6 192 40 13 126 52 147 43 105 14 32 55 4 1 22 75 3 > 35 1 -0.19 10 -0.62 11 0.43 12 0.03 13 0.36 14 0.62 15 0.09 16 -0.18 17 0.72 18 0.37 19 0.16 2 -0.19 20 0.45 21 0.37 22 0.28 23 0.06 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.16 32 0.15 35 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 47 0.15 5 -0.68 6 -0.57 7 -0.48 8 -0.84 9 -0.62 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 4 8 9 10 17 cation 6 24 25 26 27 28 29 rings 6 7 11 12 14 15 16 rings 6 9 10 11 12 17 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04228F1000000002 > 86.911 > 45.706 > 105312 117 18041846249669672189 10906281 52 18336282183908135704 11578080 2 17458355142888887254 12422481 6 17168143481243362516 12838862 33 18410003361341906484 13257819 101 17603577564742556061 13402501 40 17894343380717920077 14117953 113 18409451380597666772 14681490 219 18339923714827344877 14950920 106 9006768861318224629 14955137 171 11241967058197926368 15081414 286 18262250944960586333 15183329 4 18334859428546469132 15238133 3 14418137279638529343 18608769 82 18261959678149349315 20511986 3 17703782592043117301 20612939 158 18337953390148190431 20715895 44 18186518813227297724 21033648 144 18116153457357174924 21033648 29 16660359320116582673 21054139 6 17988353870854422903 21279426 13 18261399961746703482 21859007 373 17822834460368356516 22182313 1 18042428922429889315 22393880 68 18059003012378012607 23559900 14 18338250370405505380 23566358 2 18263643952856489060 25147074 1 17845100571488595963 2838139 119 17894903061995364261 335352 9 18261115192878282012 376196 1 18189614028331988832 38695281 34 18343586256631127150 4017518 198 17988371451379743734 4072396 5 18334287665857707184 46194498 28 18337664197363215007 56616090 46 17821730550303029538 59755656 215 18187923945921683684 6004065 56 18129654330738585960 633830 44 18264215712589460523 > 538.86 14.22 3.28 1.57 4.91 2.17 -0.23 -7.71 -4.15 -4.38 -0.83 1.77 0.21 0.07 > 1159.208 > 296.8 > 2 5 10 $$$$