67370443 -OEChem-05092402453D 53 57 0 0 0 0 0 0 0999 V2000 3.0288 -1.1067 -0.7760 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -3.0193 0.2171 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.2757 1.3616 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -1.0526 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 1.1328 -0.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 0.7415 1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -4.1414 -0.4401 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 1.7565 0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.4621 3.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -0.0083 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.3922 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 0.8441 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 0.6149 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -1.8726 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 0.2764 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -2.2881 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 1.0321 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 2.3272 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 1.6147 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -3.2453 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -3.6382 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9272 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 0.8889 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 1.3123 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 2.0446 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 0.9530 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 1.3273 -3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 1.9059 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6103 1.6441 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0113 0.0834 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9601 1.4655 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 -0.0952 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 1.0397 4.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3353 0.5959 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 2.6267 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 2.7867 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 2.7802 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -3.6917 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 1.9521 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -4.3959 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 0.4404 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 2.5006 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 1.2183 -4.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 2.2506 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 1.8910 3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 2.3243 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.4563 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7189 2.0036 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -0.7700 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.0385 4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 1.5682 4.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 1.2564 5.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3861 0.4573 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 5 39 1 0 0 0 0 6 13 2 0 0 0 0 6 24 1 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 34 2 0 0 0 0 31 48 1 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 67370443 > 0.8 > 1 8 6 4 7 2 5 3 > 44 1 -0.34 12 -0.14 13 0.31 14 0.31 15 0.41 16 -0.14 18 0.14 19 0.31 2 -0.34 20 0.16 21 0.16 22 1.16 23 -0.15 24 0.72 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.37 34 -0.15 38 0.15 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 53 0.15 6 -0.62 7 -0.62 8 -0.62 9 -0.87 > 5 > 11 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 donor 3 4 5 15 cation 4 6 8 9 24 cation 6 17 19 23 25 27 28 rings 6 26 29 30 31 32 34 rings 6 4 10 11 12 14 15 rings 6 6 8 13 17 19 24 rings 6 7 11 14 16 20 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 51 > 0403FDCB00000001 > 153.0255 > 55.886 > 10165383 225 18410863182817373180 11443803 9 17896329189218172780 11578080 2 17915738889141075688 1200032 147 17749688371245735588 12107698 1 17458342988020357724 12422481 6 18042383790981646403 13140716 1 18411970360882988939 13617811 41 18409449202775791861 13726171 33 17974021831223603288 13965767 371 17896304974013047484 14068700 675 17841444626892237390 14294032 229 18193286406138697967 14747281 78 16986895650662232560 14790565 3 18047202027065578885 14955137 171 18055632806869825767 15297060 5 18341062911625284212 15392192 104 18262539060958329505 15961568 22 17168155537533509325 1601671 61 18334019427712220517 18681886 176 18260837015893707732 1979834 28 18408602535745461345 20505436 4 17604717806152075340 20771845 171 18113626681468872495 22149856 69 18338245882512711289 23559900 14 18045219345929186943 239999 70 17603873273467796945 3178227 256 18266465317079414619 3411729 13 17313396650673860365 350125 39 18337954471968122868 376196 1 16627403748486505272 4340502 62 18341892999928429173 484989 97 18338255811317030663 513532 50 16917345935446203568 57527293 21 17240757407101571255 57527295 17 17058400027421596060 57816373 69 16371828670406690075 5951187 136 17346590893842019960 6086070 43 17560805480074876266 6679774 75 18186794764903297842 9658208 31 18201441445074147999 > 648 12.45 3.6 2.55 27.62 4.5 2.25 -8.71 -0.06 -1.82 -1.1 -4.7 -1.88 -0.39 > 1476.729 > 336.6 > 2 5 10 $$$$