16187235 -OEChem-05102423533D 46 48 0 0 0 0 0 0 0999 V2000 6.2245 1.2622 -1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1617 2.7302 0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 2.8874 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 1.1155 -0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -2.6402 0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -1.7407 -0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -1.3192 -0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -1.0514 -0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 -3.5611 0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -4.4610 0.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 0.0714 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -2.4738 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 0.2400 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 -0.8565 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 0.2088 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 0.9454 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 1.1290 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -0.0500 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 1.3614 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 -0.5628 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.6692 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -3.8882 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 1.8761 1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 2.0361 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8511 -0.2855 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 0.8562 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 2.1841 -2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 2.3172 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -1.7698 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -0.9490 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -0.4365 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 0.8395 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 -0.5673 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 0.5459 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 1.9539 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -1.6615 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -1.4048 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -4.3207 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 2.5325 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -0.8779 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 3.1777 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 2.2723 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 1.8338 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4376 1.5510 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 1.9476 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1141 3.1855 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 18 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 22 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 16187235 > 0.8 > 1 177 237 198 306 201 307 254 68 305 183 12 62 285 284 123 160 87 5 249 45 156 262 311 205 185 8 217 53 152 172 88 3 7 138 312 163 168 149 103 99 276 19 261 218 31 10 66 97 181 260 170 133 227 300 34 117 196 197 112 200 257 158 277 29 178 294 194 14 157 240 126 80 204 253 15 243 250 290 135 293 85 239 219 114 121 270 146 313 289 265 100 221 102 25 13 214 264 125 144 159 161 234 191 26 176 130 255 33 48 107 298 105 59 291 248 225 78 281 167 56 171 61 242 79 140 108 189 229 271 76 96 256 42 287 269 268 153 193 89 273 28 236 165 275 279 73 47 50 124 139 36 37 192 20 16 295 251 220 70 280 297 57 43 202 122 174 310 46 188 90 235 288 77 69 309 83 11 282 286 182 101 44 150 63 111 71 315 52 17 278 190 136 314 24 82 81 131 274 35 132 151 169 109 252 238 129 92 39 210 143 195 9 141 134 116 74 231 222 145 166 41 104 113 110 115 186 272 30 155 180 162 65 120 226 184 72 213 119 40 84 296 137 175 199 292 54 302 259 58 148 230 127 232 216 60 32 95 209 228 98 51 86 2 258 215 64 55 49 22 303 245 18 179 206 187 212 93 75 299 67 23 266 128 223 304 173 91 27 301 267 21 6 283 207 147 4 94 106 154 224 142 263 316 308 244 203 211 208 247 118 233 241 38 246 164 > 38 1 -0.36 10 -0.34 12 0.27 14 -0.05 15 -0.15 16 -0.15 17 0.09 18 -0.05 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 0.04 23 -0.14 24 0.54 25 -0.14 26 0.54 27 0.28 28 0.28 29 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.46 6 -0.66 7 -0.48 8 -0.5 9 -0.34 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 8 donor 4 5 7 9 12 cation 5 5 9 10 12 22 rings 6 11 15 16 17 23 24 rings 6 13 19 20 21 25 26 rings > 28 > 0 > 0 > 2 > 0 > 0 > 1 > 24 > 00F6FF6300000001 > 73.422 > 57.423 > 11112241 14 18260831446080221651 1200032 147 18259987076710325402 12107183 9 18189593048445695282 12342043 65 12974979872992367184 12390115 104 18339083790669569586 13885169 86 18335142045979322684 13955234 65 18117557314910822779 14251764 75 18341616984298257083 14565420 104 18260260824302879275 14840074 17 17749390394719817740 14849402 71 18192707852564296538 15183329 4 15841558491379378768 15198563 99 17554313001600454327 15513586 35 16736647985596166428 16993089 31 12607106475420853189 21585480 29 14274026596772832056 23522609 53 17702952418885261721 23845131 108 18333726923080717555 2748736 6 18335695070183896340 38570 142 18272094880858314655 3918712 181 18340474647109214465 397830 11 16443076018679584409 3986486 107 17845950580298953020 42767 28 17203608190010716025 444735 82 18263079925789748021 54583773 228 18342448233392689181 59682541 52 15841555184803349524 6058803 2 18127386992424859735 6712543 237 14562525193611183793 7970288 3 9295292750496633032 9849439 229 18335416906969959546 > 522.86 21.54 4.34 1.76 13.71 5 -0.29 -24.77 -2.21 -2.18 1.48 -1.37 -1.37 -2.69 > 1117.87 > 288.8 > 2 5 10 $$$$