19168242 -OEChem-03282406573D 41 43 0 0 0 0 0 0 0999 V2000 0.6270 -1.0071 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 0.5764 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 0.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 1.9761 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 1.4359 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -1.1044 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 0.1391 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 -1.1785 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 1.3581 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 2.4632 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 0.0986 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -0.2555 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 1.3082 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 -0.0093 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 -2.3607 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 1.2340 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -2.4969 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 3.8905 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -1.6404 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.2919 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -2.4778 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9255 -0.5456 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -1.9304 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 2.2947 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -0.6320 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8328 -0.0484 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.3984 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -2.3965 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -3.2851 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7071 2.1442 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -3.0723 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 -3.0717 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 -2.3718 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 4.1059 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 4.1064 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 4.5262 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -2.1568 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 1.3660 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 -3.5564 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 -0.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 -2.5824 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 19168242 > 0.6 > 1 37 38 41 40 6 23 39 9 21 8 26 31 35 22 32 10 28 30 12 19 20 25 4 33 24 18 16 17 11 29 36 15 27 13 14 7 5 34 2 3 > 32 1 -0.57 10 0.39 11 0.63 12 0.12 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 0.14 18 0.06 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.4 26 0.15 3 -0.46 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 5 -0.49 6 -0.14 7 0.1 8 -0.14 9 0.45 > 3.2 > 7 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 2 4 9 10 11 rings 6 12 19 20 21 22 23 rings 6 6 7 8 13 14 16 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 01247BF200000001 > 93.1022 > 35.524 > 10622 236 17485344988371575855 11045515 52 18114464453337219436 11405975 8 18341618148471855593 12107183 9 18269564858096874385 12236239 1 18060420205103279577 12403259 226 18409162242846035237 12516196 113 18411980252355461296 12553582 1 18264191561197141978 12788726 201 18116711803558972320 13167823 11 18410291432560195707 13402501 40 18410294687776556798 13533116 47 18267021846536041863 13685833 64 18408326592422851555 13740256 8 18410012130419991109 13862211 1 18408602535603056178 13955234 65 18054227906013886713 14341114 176 18412267259192124377 14420673 8 18337957792400355315 14866123 147 17836932204753038185 15042514 8 18196091032667861700 15183329 4 18335700516329132115 15196674 1 18410573993899816675 15352361 1 18410856542681557418 15927050 60 17838334443557188892 16087824 20 18266460906337944333 17492 89 18193557994211566859 17844677 252 18340212976763989673 17857418 61 18411418414519196127 18681886 176 18341888632162999698 20028762 73 18201998867183776495 21065198 57 18338797939727248065 21267235 1 18409454704417219059 21279426 13 18336544893924829831 21478907 32 18265332794580355912 221357 26 18334571352394454255 221490 88 18263650730309263041 22393880 68 18041265626511376907 22950370 63 18410013204494143956 23402539 116 18341609282968032615 23522609 53 18121251785375044765 23559900 14 18339916108714297505 3004659 81 18186522077724137446 314194 84 18409454703952982530 335352 9 18410573955878237589 3421961 26 18412823620761068504 4073 2 18187088407072990227 4214541 1 18410856564615342789 46194498 28 17458906054027340260 465052 167 18273217482810457966 5104073 3 18200881768228425561 559249 180 18410854335506321091 59682541 35 18272357691051674810 7970288 3 18337950078602538818 8863177 126 17969518180578514779 9709674 26 18263646341512264371 9981440 41 17401200569745339297 999808 66 17968110728607011739 > 447.54 14.89 3.32 0.6 1.7 1.6 0 -9.57 0 -0.61 0 0.01 -0.01 0 > 973.046 > 245 > 2 5 10 $$$$