21212608 -OEChem-04162401583D 56 57 0 0 0 0 0 0 0999 V2000 1.4597 -0.6972 1.0723 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 3.9373 1.4771 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 1.0505 -1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -3.0483 0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 -1.0016 -0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -4.5002 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 -0.5653 -1.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 3.8786 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 1.4429 0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.9630 0.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -2.0521 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -0.7258 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 0.0847 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -2.1759 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -3.1696 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 -0.2760 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -3.3271 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 2.3912 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 1.5636 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -4.1583 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 1.5709 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 3.0248 -1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 2.6867 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -3.6416 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 2.3332 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 0.1882 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 2.2525 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 1.8206 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4213 0.1386 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 -0.5330 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4266 1.5313 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4640 -1.9867 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -3.6432 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 -2.8228 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -3.9364 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 1.8123 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 1.4591 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 0.9990 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -4.8268 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -4.7033 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 0.9980 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 3.5978 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 3.1461 -2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9782 3.4502 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -4.4644 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 -2.9503 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -3.0832 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 3.3803 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -0.3738 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 3.3371 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 0.7903 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 -1.6119 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3202 2.0599 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7240 -2.4006 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2910 -2.3087 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4395 -2.3836 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 18 2 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 23 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 21212608 > 1.2 > 1 14 12 13 8 16 19 7 6 17 11 10 20 2 18 5 9 15 4 3 > 38 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.28 21 0.03 23 0.62 25 -0.18 26 -0.15 27 -0.15 28 -0.14 29 0.08 3 -0.43 30 -0.15 31 -0.15 32 0.28 36 0.37 4 -0.43 41 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.36 8 -0.57 9 -0.49 > 13 > 9 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 6 21 26 27 29 30 31 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 14 > 0143ADC000000001 > 98.4783 > 45.71 > 10316853 100 18340197578905333232 11443803 9 18260827147040017256 117089 54 17558557893761532031 11966995 16 18264185016933164839 12107183 9 17986396582267344937 12124843 1 18412263917707549613 13165054 146 17752216234973704580 1361 2 18334016085821534093 13692114 37 17983277503474654544 14767858 380 18411707586552516412 14931854 50 18411702045537743863 15250474 111 18051409561516999505 15320467 1 18411972569092076619 15351339 4 18336818689964479539 15361156 5 18334017181956345573 16114785 44 16046712212947600688 16993438 75 18042137603372624139 19319366 153 18410008798047960038 20775438 99 18056733624409876327 21133410 52 17973712581406027466 21360443 126 18262517129990613460 23522609 53 18057072162080339920 23559900 14 18341037533418627281 24893989 43 17487609964854190447 4756261 7 17759204481376379706 484989 97 18337400421345545346 5776283 40 18266462190137039809 > 621.07 17.45 6.09 1.29 19.86 3.09 -0.2 -3.36 -11.46 -2.54 1.78 -1.26 -0.71 -0.59 > 1275.559 > 360 > 2 5 10 $$$$