100528 -OEChem-04252412043D 72 75 0 1 0 0 0 0 0999 V2000 -6.4269 0.1192 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 0.7644 1.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 2.4475 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 0.7641 -1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -1.4729 0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 1.8974 -1.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 0.3640 2.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -1.1058 3.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 2.4186 -2.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -2.5647 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -2.8032 -1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -0.1180 -0.7344 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1289 0.4214 0.6802 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7671 0.1942 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 1.8792 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.6265 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 0.3533 -0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0836 -0.2308 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9265 1.5551 -0.6402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7439 -0.4567 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6639 1.2432 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5173 0.2944 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 2.0302 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -1.9414 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.9290 2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 2.3101 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 2.1555 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.0449 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.2957 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 2.1852 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -2.1086 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 -2.0582 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -2.3992 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -2.3487 -2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -2.5193 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 3.7396 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -3.8854 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -2.9090 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 0.3754 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -0.1971 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 1.2092 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 -0.5059 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 2.4627 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 2.3524 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 -2.1419 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -2.0673 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -0.4153 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 0.4525 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 2.4315 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -1.2114 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.4826 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -1.8842 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -0.1897 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 2.1574 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 1.9451 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 1.4607 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -1.7050 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.1354 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 2.1961 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -2.0371 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -1.9238 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -0.2568 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -2.4259 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 3.6715 -3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 4.2171 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 4.3411 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -3.8554 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -4.2478 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -4.5656 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -3.7390 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -3.1377 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -1.9588 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 18 1 0 0 0 0 5 57 1 0 0 0 0 6 19 1 0 0 0 0 6 58 1 0 0 0 0 7 22 2 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 29 1 0 0 0 0 9 36 1 0 0 0 0 10 33 1 0 0 0 0 10 37 1 0 0 0 0 11 35 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 100528 > 1.4 > 1 287 23 208 220 68 219 20 104 195 222 276 290 176 117 248 128 179 9 245 258 154 252 232 98 173 296 279 48 163 70 178 158 238 249 75 311 304 192 134 136 13 120 137 18 95 268 130 305 29 280 2 15 307 185 284 309 194 135 196 145 77 202 306 51 193 275 255 5 302 76 289 229 239 73 33 212 37 262 240 298 71 26 58 324 301 274 168 64 72 118 141 250 80 283 11 256 237 227 115 189 225 308 211 187 133 45 273 316 281 74 67 40 313 22 278 230 251 144 295 82 132 121 46 14 197 140 303 4 79 254 108 94 146 288 49 269 155 271 263 66 267 244 92 318 172 242 315 231 99 253 83 228 21 10 282 266 243 175 93 110 246 234 59 270 56 31 277 69 19 78 164 131 107 86 32 326 314 25 90 17 84 97 157 292 186 62 35 101 113 210 112 119 260 207 259 89 123 312 12 142 111 125 153 105 188 160 213 162 127 257 320 149 41 96 152 191 236 206 156 235 181 294 57 122 201 61 34 52 205 114 166 36 43 81 190 139 214 221 8 39 27 272 224 60 171 203 54 184 126 321 183 38 55 44 109 310 106 264 180 3 143 169 216 170 161 247 323 150 87 177 147 215 88 24 159 297 50 6 7 42 286 165 293 241 28 85 182 291 129 209 265 226 199 300 261 325 299 47 217 91 218 319 100 151 63 103 204 200 223 102 53 198 148 116 65 285 174 317 124 233 138 16 322 30 167 > 47 1 -0.43 10 -0.36 11 -0.36 13 0.06 14 0.28 15 0.14 16 0.14 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.66 23 -0.14 24 -0.14 25 0.28 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.08 36 0.28 37 0.28 38 0.28 4 -0.68 5 -0.68 54 0.15 55 0.15 56 0.4 57 0.4 58 0.4 59 0.15 6 -0.68 60 0.15 61 0.15 62 0.4 63 0.15 7 -0.57 8 -0.68 9 -0.36 > 12 > 18 1 10 acceptor 1 11 acceptor 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 8 acceptor 1 8 donor 1 9 acceptor 5 1 12 13 14 22 rings 6 2 17 18 19 20 21 rings 6 23 26 27 28 29 30 rings 6 24 31 32 33 34 35 rings > 38 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 000188B000000001 > 138.7468 > 91.428 > 11513181 2 17488746658266990223 11578080 2 17605541164573316439 11828532 37 17058918061229566695 12156800 1 16339145738583529303 12422481 6 18269546165844982611 12633257 1 18059855103667018873 12788726 201 18200883971119880112 13726171 33 17908735025684379012 13947920 75 18342739646089765904 14840074 17 18408885135697577113 15001296 14 18339355395995751656 15264996 19 17319324251446512491 15297060 5 17917724525373072778 15537594 2 18261108603712868768 15975801 100 17971486091981017990 16112460 7 18201726209669091793 20764821 26 17987520475331806797 208703 8 17678163907435440730 21792965 302 17679302129724585924 23559900 14 17845652693455755464 338550 245 18412267211810425220 35225 105 18272922809283234732 392239 28 17775284919882034609 445580 8 18341879797325724315 469060 322 18115846586270049931 5265222 85 18269849768298744588 550186 83 18334570257225461548 6287921 2 17558557898488670631 > 717.46 11.73 4.39 2.77 1.77 1.2 0.42 -1.04 2.94 -0.48 -1.67 -1.55 0.56 -1.88 > 1528.213 > 398.4 > 2 5 10 $$$$