73533 -OEChem-10012102383D 52 55 0 1 0 0 0 0 0999 V2000 3.4892 -0.8934 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.2015 0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 0.3591 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 0.3820 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -1.9220 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6139 -2.2510 -1.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 2.4499 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 3.9125 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 -2.9582 -1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 -2.8278 0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -0.6008 1.0872 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2396 -1.1273 0.1501 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9949 0.0256 0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6352 -1.9784 -0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8769 1.7343 -0.9189 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9343 0.9329 0.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7260 2.7344 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -1.2513 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 2.0960 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 0.8907 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -0.0758 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 0.9295 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 0.3029 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 2.7234 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 2.1414 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -1.0659 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 -0.0080 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -1.9933 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 -0.9351 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -1.9279 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -1.4069 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 -0.3053 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 0.9402 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 -2.9381 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.0738 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 1.6209 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 3.5880 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 3.1323 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.3587 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -1.9022 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 -0.6421 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 2.6455 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -0.0696 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -1.3293 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -2.6846 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 2.9566 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -1.1287 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 0.7595 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 -0.8726 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 4.1909 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 -2.8484 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7639 -2.6283 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 43 1 0 0 0 0 5 12 1 0 0 0 0 5 44 1 0 0 0 0 6 14 1 0 0 0 0 6 45 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 28 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > 73533 > 0.8 > 1 275 332 266 216 10 170 241 308 57 262 298 183 201 263 45 277 95 29 138 273 304 265 181 116 173 110 58 221 6 85 284 316 329 233 123 324 281 194 296 3 309 254 143 334 39 301 290 81 78 249 70 24 89 238 279 186 196 109 315 21 160 121 244 269 25 325 232 204 40 96 311 166 314 38 132 248 235 16 317 209 2 117 159 198 307 321 69 197 156 214 319 149 4 9 257 145 282 50 320 157 310 328 193 243 295 33 217 299 113 15 137 91 11 5 195 300 190 260 26 271 252 278 172 225 226 180 7 176 251 28 55 34 67 175 51 185 261 20 330 112 36 19 236 63 188 267 224 41 184 286 205 174 258 223 245 212 27 59 119 127 312 32 30 68 255 169 171 108 98 73 250 227 100 280 303 242 246 305 101 122 327 54 136 49 80 61 218 8 229 297 141 213 293 215 272 318 285 288 274 283 220 64 52 66 158 292 139 146 115 335 178 152 270 256 104 287 46 90 102 53 333 206 179 107 167 289 187 230 237 42 326 48 82 43 189 163 125 111 177 165 148 35 182 60 72 118 306 114 210 219 240 44 259 47 247 331 14 150 168 142 155 313 74 264 83 323 239 133 56 151 65 31 79 203 124 105 208 75 162 200 147 93 153 22 161 71 129 87 120 302 94 134 130 135 164 291 192 106 62 207 222 199 12 211 23 99 154 97 140 92 294 37 253 202 18 128 191 17 13 228 86 88 322 131 84 234 268 126 231 276 144 77 76 103 > 42 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.56 14 0.28 15 0.28 16 0.42 17 0.14 18 0.28 19 -0.14 2 -0.36 20 0.08 21 -0.14 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 4 -0.68 41 0.15 42 0.15 43 0.4 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.68 7 -0.68 8 -0.53 9 -0.53 > 5 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 18 rings 6 19 20 22 23 24 25 rings 6 2 15 16 17 19 20 rings 6 21 26 27 28 29 30 rings > 30 > 6 > 0 > 0 > 0 > 0 > 1 > 23 > 00011F3D00000001 > 96.8893 > 91.443 > 10 15 13398629480800972299 10050765 1 18334294297098496773 10319926 262 16773256036586270521 10622 236 17315337147553951306 10763959 59 11530774691166702662 11059845 2 17773056176207611105 11393246 34 18343860009704727343 12107183 9 18270133318672782129 12422481 6 17775570857556821167 12623949 98 18131075948218586956 13009979 54 18342184371074805857 13540713 4 18262778748954525181 13540713 5 18262818336010996773 13690498 29 18113902637265317653 13757389 114 17825389579378355173 13782708 43 18342172267513515562 14117953 113 18410284814711951375 14251751 18 18342178860071822607 14251764 30 18412267203299611806 14347332 77 18335424569038751949 14556957 393 16443354130491109719 14739800 52 8430326683914685317 14767858 380 17385447605114198794 14950920 106 16630241506720379331 15183329 4 15357978936893712658 15352257 5 18060139842776767302 15510800 12 18272084972315983303 16120349 21 18412272710165175057 16992779 147 16055733526181535178 17780758 139 17846781789313417561 17980427 23 13542169606836577513 1813 80 18408045121314061140 20028762 73 18341612667740690435 20775438 99 17901662996827107698 21307412 95 18268427923928269333 21623969 137 17561362864288648094 21774942 28 12468621834265394846 21968339 14 13695583365417966644 229767 44 17845933039156852055 2303208 19 18272368642500678840 23516275 100 11242548789965752374 23522609 53 18119846618204999177 25222932 49 18409719656781706306 255183 451 18335144236507537549 2748736 6 9943805573404378018 2838139 119 13334737886692424070 312425 54 17560807623543196859 3388396 114 17096677420335588492 3862424 121 16662072433101924427 397830 11 18130775789912833304 543368 44 8142094152554878635 6058803 2 17171798048110780776 6700243 42 18052565208652321196 7970288 3 18408320003679684643 86090 222 17559977462548004934 999808 66 17845938429435169126 > 558.69 18.96 3.55 1.48 6.46 1.35 -0.08 -20.95 1.3 -2.01 -1.79 1.01 -0.38 1.23 > 1218.979 > 299.8 > 2 5 10 $$$$