46438271 -OEChem-04252411413D 54 57 0 0 0 0 0 0 0999 V2000 4.6136 -1.3196 -0.8057 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 -1.2152 -2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 -2.2996 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -2.8944 0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 1.9449 1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -1.4743 -0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -0.7089 0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 1.5300 -0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 1.5889 1.8417 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 -1.1131 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -1.1056 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -1.9244 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -0.6238 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -1.4278 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 -1.6929 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 0.2697 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 2.3276 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 3.4194 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -0.8721 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 0.2162 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 3.6293 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 2.2573 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -2.1475 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8441 0.0292 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 1.4272 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 0.4034 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 -2.3347 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 -1.2463 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 2.6654 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 2.6919 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -0.0824 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -2.1157 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -0.4613 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.8662 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -2.9864 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 0.4237 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -0.6942 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -0.4047 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -2.0711 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.2388 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 1.7208 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 2.7468 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 4.3296 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 3.0625 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 4.3263 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 3.9738 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -3.0414 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 0.8663 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 1.3860 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -0.4569 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9358 -3.3272 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4503 -1.3918 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 3.5808 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.6325 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 4 15 2 0 0 0 0 5 22 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 26 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 25 1 0 0 0 0 16 26 2 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 46438271 > 1 > 3 166 201 176 60 196 29 148 246 141 58 144 17 54 216 155 36 97 86 170 143 179 7 205 116 256 56 242 65 129 114 174 105 207 53 239 181 83 37 218 75 182 6 88 183 248 209 18 264 67 164 254 66 169 173 230 175 125 265 184 123 247 202 72 48 197 190 103 231 225 153 238 189 59 138 99 142 200 257 211 250 102 121 213 204 199 81 39 94 206 80 91 177 42 108 188 21 11 163 249 50 27 161 198 263 192 100 101 165 223 221 234 32 82 4 228 171 236 68 159 167 85 40 57 2 215 251 87 191 222 260 61 47 261 243 132 63 194 113 255 31 46 168 79 14 240 203 147 118 127 154 241 41 145 77 245 252 25 266 146 51 208 130 233 112 107 70 106 110 157 44 219 210 13 220 131 140 262 232 74 96 152 49 117 104 111 212 124 43 98 187 217 226 227 10 172 9 76 71 158 149 26 1 16 193 258 160 93 69 259 35 229 135 185 134 224 156 253 64 78 38 5 120 12 150 73 30 137 235 55 139 162 23 237 128 52 45 20 84 214 195 28 89 24 180 90 151 62 95 33 178 109 122 22 133 115 119 15 136 126 19 244 186 92 34 8 > 36 1 1.45 10 0.06 13 0.36 14 0.36 15 0.57 16 -0.01 17 0.3 19 0.12 2 -0.65 20 0.12 21 0.06 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.16 4 -0.57 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.85 7 -0.55 8 -0.48 9 -0.62 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 acceptor 5 8 17 18 21 22 rings 6 19 20 23 24 27 28 rings 6 6 10 11 12 13 14 rings 6 9 16 25 26 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02C4977F00000003 > 84.3351 > 50.767 > 10670039 82 18261684687902933430 10864689 126 17902508190662134588 11101153 10 18410292540867557949 11135609 149 16126710107058132364 11991303 11 17346314955031162535 12107183 9 17394158833730334443 12422481 6 16588853582558468174 12596602 18 17385999623995868337 12616971 3 14764348198036477134 12664476 115 18342741810500153372 13402501 40 18271524307564932905 13561361 72 18333725806621095148 13911987 19 16845019012388471302 14251764 38 18342179938552283984 14739800 52 18334562547653612258 14840074 17 14979963592158479825 15001296 14 18042406991963151300 15419008 145 18187909665973277856 15537594 2 13398637138564169967 15961568 22 18337674221163171332 16067690 210 17676480674696541512 17844677 252 18411987935925762446 20511986 3 17604416407022421663 20691028 202 18126286338087733417 21315763 129 18410011018588080750 21315764 268 18410854348006003900 22393880 68 18337393716785213740 23516275 100 18192990645853900172 23559900 14 18055916485518148238 23569914 2 17763412427754678296 34797466 226 18060146456815283414 3552219 110 18059307534850984227 3918712 181 18187928421325651108 4144715 1 18336834108913052010 44249763 50 17772740800737131234 44317340 157 18130508552298696164 46194498 28 17988653982126949126 497634 4 17846510218515389259 5081480 168 15985093141753051721 5283173 99 18410857629345135202 6086070 43 18268714896927556034 77296 10 18336264544292997034 9981440 41 18113622261995452771 > 577.83 16.94 4.06 1.42 4.63 2.96 -0.16 2.79 0.82 -2.06 -0.02 1.49 0.4 2.23 > 1226.784 > 322.1 > 2 5 10 $$$$