44565095 -OEChem-04252410513D 48 52 0 0 0 0 0 0 0999 V2000 6.3076 3.0066 -0.2599 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3558 0.9549 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 0.2241 0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.4366 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -3.8545 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -0.0701 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 -0.3430 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 1.4987 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 -0.6854 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 0.6344 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -0.6465 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 0.9727 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 0.6716 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 -0.3526 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 1.3913 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 -1.3964 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -1.7200 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 -1.7360 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 1.2779 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 0.9478 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 2.1923 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.7307 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.7993 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 1.5318 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 2.7763 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -3.7592 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -2.8694 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 2.4460 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 0.2784 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1809 -1.3648 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 1.7715 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 2.2889 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 2.0134 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 -1.0557 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5730 -0.6636 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0009 2.3707 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 0.6988 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 2.4446 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 -2.2045 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 -2.7593 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 0.2435 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 2.4591 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -2.7164 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -1.0519 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 1.2760 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 3.4873 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -4.5588 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.9663 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 26 2 0 0 0 0 5 27 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 44565095 > 0.8 > 1 6 3 4 5 2 > 39 1 -0.19 10 -0.15 11 -0.05 12 -0.15 13 -0.2 14 0.28 15 0.28 16 -0.15 17 -0.15 18 0.05 19 0.05 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.16 28 0.19 3 -0.84 33 0.15 38 0.27 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 0.1 7 0.37 8 0.37 > 4.2 > 10 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 4 9 10 11 13 rings 6 19 20 21 24 25 28 rings 6 2 3 7 8 14 15 rings 6 5 18 22 23 26 27 rings 6 6 9 10 12 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8026700000001 > 88.3879 > 50.839 > 10050765 1 18265614278126395877 10165383 225 18336266842617750940 10411042 1 17978510828642707822 10554248 39 18199175210455545989 10595046 47 18343863321403963549 10721379 63 18340778035646703454 10906281 52 17895485833106883197 1100329 8 17763749784624236832 11135926 11 18337944679442824724 11297750 10 17679291980547924110 12107183 9 17767412284200863985 12166972 35 18129095611291021851 12597179 24 18113621234865136250 12616971 3 18270956844249411423 12730499 353 18411145761452647875 12788726 201 17489597718953314209 13073987 5 18410016533821753321 13140716 1 18408042888321580987 13533116 47 18411699851152210273 13540713 4 17751345210366693365 13878862 14 18263061255213257237 13955234 65 18410573955382397994 14118638 360 18410571834433619919 14461889 52 17968385657942566123 14739800 52 17774991410370389105 14790565 3 18048884283971993876 15081414 286 18259705588653995157 15250474 111 18059276731024316375 1577012 14 18201720636056619977 15927050 60 18339923834812512262 16993427 108 11383014570552895236 17980427 26 17771880952389989876 18335252 98 18262523706308360299 20554085 129 18130495444871126712 20612939 158 18337108974029467759 20771845 65 18057039104407346946 21033648 144 18334006208208825231 21033648 29 18054783151276195824 21049683 118 17982989431728624088 21781055 127 16271381690751180171 22182313 1 17531794763023501661 22311459 1 18336827588810051941 22393880 68 17987796457214111759 23081809 10 18131347485073438933 23522609 53 17916605171645561041 23559900 14 17822022977367450819 249057 25 17845371051787067161 25147074 1 18342443868429218199 255183 451 17913495632308317718 3004659 81 18338238154774684679 335352 9 18410859863392806702 3411729 13 18334574655282411770 34934 24 18411417358073123527 350125 39 18264208015222270524 38695281 34 18341051921358322894 4073 2 18260553359569132091 4340502 62 17167863080018908265 5104073 3 18408611340649796195 513532 50 17489866042634337290 5265222 85 17833001807915299260 5385378 56 18410012139421668344 54076057 127 18340499910533480963 59755656 215 18335706039867941604 6025842 7 18411698777057309190 6679774 75 18187909709102572330 67856867 119 18341888576307306059 7364860 26 18411418380729267370 9841814 1 18042680607555691474 9962374 69 18337099078014179707 > 548.14 15.49 4.01 1.02 25.31 2.58 0 -9.13 -0.89 -8.54 0.29 -0.48 0.09 -1.08 > 1228.459 > 291.3 > 2 5 10 $$$$