17857486 -OEChem-04262411563D 54 56 0 0 0 0 0 0 0999 V2000 -5.5632 0.3931 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 3.0905 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -2.0592 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -5.4563 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -0.3088 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 1.9888 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -3.0456 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -4.4355 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 0.2341 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -0.6697 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 1.5938 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -0.1672 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 2.5284 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 0.7881 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 2.1373 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 1.0163 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -5.6732 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -6.7112 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 1.4508 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 0.6296 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.0703 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1914 0.1586 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 3.5902 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 2.3523 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 0.2058 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 2.7697 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 0.6235 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 1.9054 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -2.9067 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -2.9236 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 -4.5838 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -4.4944 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -2.3139 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -1.2117 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 3.5896 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -4.7741 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -6.4445 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -5.9944 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -6.5706 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -7.1060 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -7.4711 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 2.5295 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -0.4486 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -0.6471 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1952 1.0711 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2261 -0.1432 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 4.0705 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 2.7836 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1356 4.3354 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 3.0515 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2999 -0.7963 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 3.7660 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6491 -0.0493 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 2.2300 0.0222 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 15 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 17857486 > 1 > 1 4 12 8 3 11 7 10 5 2 9 6 > 37 1 -0.36 10 0.41 11 0.31 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.65 17 0.27 18 0.27 19 -0.18 2 -0.36 20 -0.18 21 0.03 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.87 33 0.4 34 0.15 35 0.15 4 -0.81 42 0.15 43 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 0.37 8 0.27 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 3 3 5 10 cation 3 5 6 16 cation 6 21 24 25 26 27 28 rings 6 5 6 9 10 11 16 rings 6 9 11 12 13 14 15 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 01107BCE00000001 > 111.1164 > 45.848 > 10050765 1 18122626042909970881 10411042 1 17402610148411344862 10940486 97 18117564144209075180 11297010 23 18050271584072781709 12236239 1 17894911811160705256 13540713 4 17898862241139520321 138480 1 17618504281541615382 14028597 1 17774455879962458473 14444916 359 18339942453711472474 14659021 117 18052243296162774570 14790565 3 18411136896735049016 14844126 61 18119248612933541858 14856354 85 16515688883385563352 14866123 147 18195529413695905555 15042514 8 18122065574534926235 15230672 131 18409450272670677414 15347591 1 17978508638795020845 15400415 2 18411136940112606852 15439362 3 18120932803086644061 15927050 60 18412824694202725430 16719943 64 18410854386861578738 18681886 176 18334291006641715097 21133410 171 17044236342731390882 22849339 104 18195550262104788862 23559900 14 17760926247870623923 255183 313 18125180448396313763 283562 15 18272375239508006257 3103668 31 18048022254582988911 3383291 50 18339642351171013976 3418910 222 17330560839693008754 38695281 34 18409165498230376298 4017518 198 18410860936992823278 4073 2 18267583697495047088 4408954 64 16086751959475207563 5265222 85 18410859901457278956 5385378 56 18195255416710548257 563151 97 18338503171953377037 59755656 520 18411414050932436164 6669772 16 18343308037192297382 6898599 12 18264211490584354972 77188 2 17186437941363859694 9981440 41 18335710433529704379 > 544.56 15.45 7.83 0.81 17.22 22.05 -0.04 -20.33 -0.49 -3.2 0.71 -0.42 0.16 0.88 > 1158.375 > 303.7 > 2 5 10 $$$$