92794 -OEChem-04262423073D 53 56 0 1 0 0 0 0 0999 V2000 -3.3268 -0.0139 0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -0.9178 -1.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5711 1.7303 -1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7408 2.6199 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 0.9122 -2.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 0.4683 3.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -0.0519 -0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -4.3479 0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -3.8365 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1931 3.4519 -0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 1.6703 -0.7577 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2568 1.4434 0.7537 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4863 0.5363 -1.4711 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8596 1.1151 1.2852 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1454 0.2364 -0.8014 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8873 0.7699 2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -1.3476 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 -0.3157 0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5519 -1.7455 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -0.9376 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -2.2321 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.5020 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.7062 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -2.6315 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -3.0801 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 0.6917 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 1.5999 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.7098 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 2.5275 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 1.6372 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 2.5462 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 2.6385 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 0.6317 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1129 -0.3630 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 1.9636 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 1.0883 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 1.6040 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 -0.1102 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 2.4500 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 3.3440 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 1.7112 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -0.1718 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -1.9434 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 -1.9537 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 0.4941 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -3.2784 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -0.2684 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 1.5978 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 0.0183 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -4.7639 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 3.2330 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 1.6432 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 3.3226 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 47 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 M END > 92794 > 0.8 > 2 122 151 221 257 217 148 199 70 125 254 119 288 281 62 212 107 140 270 8 209 4 117 245 278 120 128 231 249 165 61 235 289 202 167 77 22 246 90 274 11 21 96 263 118 197 46 253 216 273 97 135 266 10 50 64 272 5 211 207 45 184 35 220 149 57 131 191 225 248 3 105 200 59 269 182 16 264 226 142 150 206 192 187 185 136 154 29 228 284 86 79 18 99 98 48 9 137 210 110 196 233 190 138 170 174 283 286 81 160 6 60 275 251 166 161 208 129 67 14 168 205 123 247 15 36 65 121 106 162 243 55 186 204 34 177 102 80 84 241 227 25 229 78 258 198 126 7 133 38 82 20 277 237 155 19 179 130 239 37 17 103 134 240 183 230 218 234 132 280 159 157 87 23 144 1 224 47 223 124 261 164 214 104 94 188 146 58 181 256 193 108 180 41 158 88 83 30 74 178 101 44 250 75 89 232 156 175 139 69 201 282 66 259 72 109 73 76 236 172 276 113 53 40 93 42 24 268 176 213 171 92 260 91 49 28 127 152 31 222 27 116 195 26 52 111 219 54 194 114 145 143 100 279 242 147 12 262 238 51 153 285 244 215 85 271 68 56 163 33 255 112 115 267 287 39 95 13 71 63 32 203 169 43 189 141 265 173 252 > 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.42 19 0.06 2 -0.36 20 0.08 21 0.09 22 -0.15 23 0.42 24 -0.15 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.15 52 0.15 53 0.45 6 -0.68 7 -0.36 8 -0.53 9 -0.57 > 5.8 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 20 21 22 24 25 rings 6 26 27 28 29 30 31 rings 6 7 18 19 20 21 23 rings > 31 > 6 > 0 > 0 > 0 > 0 > 1 > 18 > 00016A7A00000002 > 99.0092 > 91.446 > 10319926 262 15864350194918111470 10670039 82 16702307810440494673 11112241 14 18114183004335293761 11621639 183 16661193750853302436 12390115 104 18338521957882093758 12422481 6 17240756290278037222 12655364 74 15801626656396365436 13540713 5 18265308729816170070 13583140 156 15574978629002954126 13878862 14 18118662366765945980 13885169 86 18335988674291137188 14251764 75 18411702079786608021 14790565 3 18408884057761188244 14840074 17 18411142428579885253 14848178 5 10809341174155253816 14848178 96 18412819205592223078 14849402 71 18265613178783534250 14931854 50 17489866033939609633 14950920 106 15068616141101326788 15183329 4 16200160893507244268 15274700 21 18197222662393640747 15320294 125 13045950088463610217 15513586 35 17027422618485450036 17913733 40 18260834782378318414 21033648 29 17386282074642415685 21033650 10 15769782329448032211 21133410 62 18272104785585624321 22122407 14 18124323701283942305 23559900 14 16444768025394032183 23845131 108 18333449846034343427 249057 25 17845926317316228923 2748736 6 18411691110836383588 283562 15 18120928662353789247 2838139 119 17917988391120980664 312425 54 14201663239807993084 3178227 256 18115589219747151298 38570 142 18200890512481081302 4258327 124 18116715312236075277 437795 70 16702032993132929424 469060 322 18043258027427875891 474 4 18341608158072203483 5080951 261 8573617225654169838 5104073 3 18186512229158822194 57724786 102 18339645516641116439 5937810 71 17978526540123986436 6034566 193 18262243338462150908 6058803 2 18127105534401106687 633830 44 18201721695790176431 636775 72 17907573980909758392 6608658 132 17489588927013237017 6697151 62 17248895781242984479 6712543 237 15285631101529479625 7288768 16 18261115200719546547 7970288 3 9439403536067688348 > 579.27 16.24 4.21 1.98 4.53 3.24 -0.75 -21.32 1.48 3.86 -0.92 -3.23 -0.93 -1.08 > 1263.112 > 311.2 > 2 5 10 $$$$