9821494 -OEChem-04252416483D 48 51 0 0 0 0 0 0 0999 V2000 -1.5585 -1.3437 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -0.6222 -2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 1.9996 -1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 -0.4459 -1.5332 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -2.1465 0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 1.2168 0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.8381 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -1.6812 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -1.7919 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -0.8892 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -2.2862 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -0.4112 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 0.4309 -2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 -2.0841 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -1.2237 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -0.0126 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -0.8190 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -1.6556 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -2.3366 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 0.0878 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 1.1598 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -2.2361 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6551 -1.0240 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 2.2019 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 3.2681 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 2.0748 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 4.2377 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 3.0446 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 4.1260 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 -3.2538 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -2.4231 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 0.2430 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -0.0530 -3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 1.3833 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 0.6395 -3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -2.7384 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 -0.4817 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 -1.9739 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -3.2840 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 1.0245 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7327 -3.1011 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7272 -0.9455 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 0.4818 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 3.4297 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 1.2348 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 5.0801 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 2.9566 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 4.8805 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 10 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 9821494 > 0.8 > 1 214 61 69 163 138 243 299 205 272 246 315 86 126 28 198 15 47 156 174 187 254 256 230 232 197 108 139 263 266 239 172 55 43 105 242 103 260 301 16 23 60 307 182 234 304 154 118 296 40 271 81 268 192 248 289 110 5 183 120 267 80 297 194 204 202 35 225 236 255 59 235 171 184 98 227 270 6 102 133 111 223 282 220 78 302 10 87 72 44 33 237 212 175 226 222 241 314 57 149 34 309 88 13 277 217 160 62 77 305 313 39 130 21 165 167 292 99 17 221 114 195 64 45 291 142 284 22 191 9 281 29 91 96 123 312 177 280 311 82 14 290 238 274 186 216 276 90 48 37 41 250 113 168 245 200 257 146 188 155 207 166 286 151 206 89 269 119 249 170 278 85 132 211 70 147 49 31 38 201 94 115 259 141 189 56 92 203 293 287 3 219 19 52 71 109 233 129 65 58 117 140 26 25 83 131 152 190 316 125 116 169 310 178 283 93 306 161 124 100 164 11 162 150 275 42 176 2 145 36 288 4 158 148 209 107 213 231 46 8 79 122 153 251 134 300 75 76 51 252 229 262 7 104 157 273 224 18 73 295 128 101 136 265 68 74 32 240 54 181 137 185 97 106 298 24 179 20 121 244 135 208 285 253 63 50 12 180 112 66 303 143 258 279 215 127 261 27 247 193 67 196 218 159 84 144 294 30 308 173 199 264 53 95 228 210 > 43 1 -0.36 10 0.63 11 0.34 12 -0.15 13 0.3 14 -0.15 15 0.08 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.63 6 -0.55 7 0.12 8 0.18 9 0.39 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 15 16 19 20 22 23 rings 6 24 25 26 27 28 29 rings 6 4 5 7 8 9 10 rings 6 7 8 12 14 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0095DD3600000001 > 101.0941 > 45.703 > 10670039 82 18267596710998021334 10675989 125 16750423277471661973 11370993 70 17255392727005887928 11578080 2 17823394137075942677 11963148 33 17332237010667182319 12107183 9 17248630777323137538 12156800 1 16373501057320022476 12166972 35 18040438776387148782 12422481 6 17913456260405711208 12467345 10 17894911789421656994 12553582 1 18196955308783757633 12633257 1 18342189855778918091 12788726 201 18335995164350152770 13009979 54 18116157671152634954 133893 2 17840559785628506605 13402501 40 18412542149651667552 14787075 74 18333170565780132874 15927050 60 17692252250005134142 17492 54 18194705841269462556 18336668 15 18113054918073787004 20600515 1 18130799940054657777 20642791 105 18042962073942135813 20691752 17 17970343931206757003 20715895 44 17465937164847473709 20905425 154 17768257060595295943 21033648 29 17203316776374596475 22223350 30 17752216230214584587 23419403 2 18116408488573152735 23557571 272 18057615277873754927 23559900 14 18041839636026665191 3178227 256 18120952616377968569 3298306 158 17838342135216173609 3411729 13 17984988347419192881 345986 75 17823962477609167130 3680242 22 18337681806180320227 392239 28 18411699855283725586 469060 322 18269286689537626002 56638632 33 17604971655614770187 6669772 16 18050567649406986120 6823239 73 18338222843216119321 7495541 125 18336551615875922931 > 564.26 9.96 4.55 1.58 3.96 5.82 0.76 -7.99 -1.57 -0.98 -1.3 -1.55 0.06 0.17 > 1242.876 > 301.4 > 2 5 10 $$$$