24819944 -OEChem-04242416453D 62 65 0 1 0 0 0 0 0999 V2000 2.5594 -2.9409 0.0679 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 -2.3347 1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -3.7670 -1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 -3.3412 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 2.3539 -0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 2.7163 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 -0.7404 -0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -2.5811 0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -1.3729 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -2.3368 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -1.6390 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -2.2882 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -1.5992 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 -1.5315 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 1.5879 -1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6555 0.1876 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 -0.8388 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 1.5444 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1261 0.5303 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 2.2853 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.3315 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 -0.4904 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -0.9021 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 0.7933 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 0.3697 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 1.2297 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 2.9983 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 1.6529 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 2.5133 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 2.9934 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 2.9250 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 3.3544 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -0.3446 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -3.3613 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.1008 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -2.6242 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.8998 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -1.2987 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 -3.0351 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 -1.8498 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -0.5851 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 2.1964 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 0.2229 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -0.2242 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 -1.2584 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -1.5290 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 2.5341 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 1.2621 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2173 0.4456 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 0.8754 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -0.8242 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -1.5389 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 0.6849 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 4.0301 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.4569 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 1.3386 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 2.8698 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.9680 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 3.5166 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 3.4752 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 3.5803 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 4.3449 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 20 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 24819944 > 1.2 > 1 237 269 315 249 520 252 92 68 244 56 451 329 470 235 481 49 279 376 223 411 426 195 194 339 424 367 524 143 261 128 288 99 196 243 182 28 441 34 358 217 425 85 479 150 212 166 330 66 50 241 31 38 141 100 39 198 421 459 211 314 409 95 489 447 364 303 373 416 494 326 8 266 332 163 454 11 328 457 383 104 246 437 172 135 521 197 461 80 361 131 190 123 384 10 119 71 215 208 258 525 297 480 464 363 221 91 238 13 148 210 84 442 14 117 292 29 17 82 88 120 155 497 15 47 251 136 393 369 213 173 44 89 35 502 24 7 4 94 134 245 42 115 25 144 9 318 18 146 83 103 3 186 16 484 478 86 62 247 268 6 175 477 45 73 20 290 19 65 341 180 282 130 58 319 32 70 53 240 110 298 2 63 22 154 75 > 32 1 1.45 12 0.36 13 0.36 14 0.57 15 0.06 16 0.3 17 0.3 2 -0.57 20 0.66 21 -0.01 22 -0.15 23 -0.15 25 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.65 31 -0.15 32 -0.15 4 -0.65 5 -0.43 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 6 -0.57 61 0.15 62 0.15 7 -0.66 8 -0.85 9 0.06 > 9.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 21 22 23 24 25 26 rings 6 24 26 28 29 31 32 rings 6 7 15 16 17 18 19 rings 6 8 9 10 11 12 13 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017AB8E800000001 > 59.213 > 40.643 > 10498660 4 18411707616379234792 11112241 14 17487320775979461481 11513181 2 18201720639122551639 11720765 8 17988093180269027758 12422481 6 17458888397627763116 12633257 1 15792289423005681510 13402501 40 18340766056555881032 14251764 38 18338237055046382689 14394314 77 18412269407209626825 14468879 13 18335707186365915778 14739800 52 18261381256694897922 14790565 3 17979640035858913529 14840074 17 17846786234631020421 14849402 71 18261671477032287298 15001296 14 18336827473024912689 15320291 9 18195523697189652836 16067689 302 18412261771194903583 20764821 26 18123458647119563076 21033648 29 18264207096927190972 21388113 180 18340486776465486660 21623110 236 18338802204772535729 23559900 14 18265610979180283362 2838139 119 18411129247140085510 3298306 158 18339358677181869656 373842 8 18408880728887051760 469060 322 17970086619410092577 50150288 127 16628587737805135609 508180 173 18124613980964610910 5265222 85 17975981174040328772 57307002 19 18054211396513275704 5895379 119 17841151048180390050 6036956 94 17181371933007658452 > 623.09 13.7 4.89 1.52 6.59 0.11 -0.1 -9.11 -0.99 -3.16 0.62 -0.97 0.18 0.83 > 1313.24 > 350.1 > 2 5 10 $$$$