60184570 -OEChem-04242400103D 64 67 0 1 0 0 0 0 0999 V2000 4.7355 2.3940 0.0312 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 2.2275 0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 3.6961 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 2.6705 2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -4.8545 -0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 1.2879 0.5330 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2458 -1.8931 -0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -4.6136 0.5767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 1.3725 -0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7048 -0.0452 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -0.1655 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -0.9206 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 2.2662 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -0.5639 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -2.2845 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 1.8052 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 0.2486 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 -2.7145 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 1.7285 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 0.2440 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 1.0254 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 1.0298 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 1.4560 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 1.8120 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 1.0390 -2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 0.7504 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6548 0.6010 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -4.1344 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 0.6423 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 1.8202 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 1.8245 -2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -6.0240 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -3.7278 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 1.7681 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -0.3839 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 -0.4324 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 2.3402 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 3.2970 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -2.9732 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 0.7905 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 1.8477 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 1.6253 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 0.7817 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 2.4453 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 -0.3739 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 0.6460 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 2.3287 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9097 2.7863 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 1.9094 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 1.0483 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6157 1.0073 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 -0.2100 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2623 1.4048 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1485 -0.3441 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 0.3413 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 2.4432 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 2.3541 3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 2.4385 -3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -6.3941 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -6.6089 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -6.1310 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -3.4140 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -2.8503 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -4.2696 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 4 16 1 0 0 0 0 4 57 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 31 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 60184570 > 1 > 1 57 54 56 45 29 35 58 15 16 31 39 18 44 42 48 55 34 50 11 51 28 36 37 40 49 25 12 41 30 14 19 52 53 46 21 24 38 26 47 7 32 10 27 6 8 4 43 33 17 23 22 20 13 9 5 3 2 > 36 1 1.33 10 -0.14 11 0.5 12 -0.14 14 0.31 15 -0.15 16 0.28 18 0.4 19 0.11 2 -0.65 20 -0.15 21 -0.17 22 0.03 23 0.14 25 -0.15 27 0.14 28 0.54 29 -0.29 3 -0.65 30 -0.15 31 -0.15 32 0.3 33 0.3 39 0.15 4 -0.68 45 0.15 5 -0.57 50 0.15 55 0.15 56 0.15 57 0.4 58 0.15 6 -0.85 7 -0.62 8 -0.66 9 0.5 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 5 6 9 10 11 12 rings 6 17 20 22 25 30 31 rings 6 21 23 24 26 27 29 rings 6 7 10 12 14 15 18 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039657FA00000001 > 88.9256 > 50.845 > 10074138 170 17825373335362803938 10165383 225 18409448128553659996 10190108 129 18123495820072234864 10674148 151 17418102018724090156 10794284 68 16957638818999122222 11421498 54 18200875067415292633 114674 6 17970917661396807411 11578080 2 17979631561783106144 11828532 37 12247384723501629117 12107183 9 17407688307731388849 12160290 23 17618746552003821734 12597179 24 18333736839969507467 13533116 47 18341610353564778595 13583140 156 18129647609895541629 13782708 43 17678175992697892514 14028597 1 17988642939771299344 14341114 328 17917993854778434037 14415360 78 18124858291152128365 14790565 3 18410855511932091916 15403338 16 18057603171326344153 15775530 1 17391340815487522773 19319366 153 18343576335092772652 1979834 28 18114474387548647573 21120745 212 17325780669428701340 21133410 38 18342182168410866171 21796203 349 17905340524257712723 22223350 30 18124568007813653032 23559900 14 17461159842727199799 23845131 108 18337946904547223899 3178227 256 18336265618488508202 3737641 26 18049727321827720767 4058900 60 18340217318554199281 508180 173 16271652290322123880 563151 40 18341899635684855935 57527295 17 17559102397647925004 57527573 199 17558240358867171168 621550 34 18261107414260012253 6442390 28 18336825380932312510 6523845 18 18334862710492321076 6691757 9 18050533461862384168 7288768 16 17698131261543976265 7399639 24 18114454561810641917 86090 222 17534368673090991459 9777508 108 18195240255180496843 > 644.55 11.74 6.13 2.02 13.37 13.1 0.05 -11.6 2.65 -5.09 1.1 1.13 -1.73 0.54 > 1368.974 > 363.7 > 2 5 10 $$$$