56840766 -OEChem-05062409223D 44 47 0 1 0 0 0 0 0999 V2000 -5.2469 0.8868 -1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2052 -1.5751 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 1.1240 0.4367 N 0 0 2 0 0 0 0 0 0 0 0 0 4.5280 0.3748 -1.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 0.4176 1.0052 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4663 1.7273 1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 0.5926 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 2.2067 2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 2.3608 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -0.1127 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.8490 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 -0.2970 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 0.6355 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0814 -1.3487 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 1.7497 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -0.4975 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 0.1477 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -1.8363 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -1.2284 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 -1.0883 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 1.4684 -1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -1.6361 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -2.3584 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.5622 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -0.3221 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 1.5781 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 2.5109 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 -0.3798 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 1.2740 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 1.4858 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 3.1627 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 3.1936 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 2.6078 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 1.5995 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -1.9436 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 2.6438 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 -2.8007 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -1.0946 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 2.1354 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -1.8187 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -3.0755 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -3.4411 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 1.7103 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3772 -2.4405 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 56840766 > 0.6 > 1 75 39 31 32 60 76 42 67 8 61 74 46 72 38 57 35 10 6 55 71 66 14 79 11 47 69 77 78 12 20 64 7 70 41 56 34 45 51 33 19 58 40 26 13 52 15 54 50 68 29 65 5 43 53 30 16 59 36 23 73 18 22 24 4 48 44 28 62 3 27 37 2 25 63 9 21 17 49 > 32 1 -0.53 10 -0.14 11 0.1 13 -0.15 14 -0.15 15 -0.15 16 0.31 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.16 22 -0.15 23 -0.15 24 -0.15 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 0.14 7 0.37 9 0.37 > 3.2 > 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 10 13 14 17 18 20 rings 6 12 16 19 22 23 24 rings 6 3 5 6 7 8 9 rings 6 4 11 12 15 16 21 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 57 > 0363523E00000001 > 85.0728 > 40.632 > 10447042 23 18273491273911074476 10498660 4 13767930121785703253 10622 236 18191577549994248098 10928967 22 18129945710173982727 11069576 57 18410010997050558286 11578080 2 18266727010048962304 11582403 64 16592243634869436408 11796584 16 18341897381148434287 12363563 72 17775288265740738161 12390115 104 13045954481951519761 12553582 1 17775014504567378431 12788726 201 18130238081028172250 128238 76 8573555726318457345 12892183 10 12175620672295777963 13009979 54 18125734396256044370 13782708 43 18057877134632393575 14848178 5 18342736274044864878 14849402 71 12319443408424495834 14910302 57 18188475974205560727 15003188 33 18113617850552187005 15183329 4 18040711425311366407 15188451 53 15554436419333831095 15842332 3 18123215453603015328 16752209 62 18131073688464415249 17349148 13 17418376913224782351 1813 80 16988566822557704177 18222031 100 17131834287236992789 19377110 9 9943509809451158165 200 152 18413392016273617417 20028762 73 16025346988850330692 20369508 70 18202277043514015080 20626108 58 18341047428600783848 20645477 70 17916865862795185473 21250096 35 18272649043329624035 21860390 5 15720250524886521534 22393880 68 17676489457962209570 23522609 53 18196120874533521401 23559900 14 18334565863394848321 23596394 208 18335137647890282061 238 59 17531543052481290818 25222932 49 17628626745989355551 3004659 81 18333727992490059426 312425 54 14045748131876833895 312425 83 17530964691721189317 314173 85 17060342911638409897 339767 52 18339917130779487218 3411729 13 17059201717574884928 3472631 163 13335030451127324582 4098825 35 17822019709260880737 439807 62 18334295414069250011 46194498 28 16590020323045505881 463206 1 18272364313100707343 59682541 52 17894619349641483231 633830 44 15864068776060955277 7808743 9 11242552032585463938 7970288 3 17846503633787965879 960060 61 18259984894123172591 9841814 1 17632291319597719544 > 472.21 12.52 2.64 1.82 8.99 0.29 0.11 7.76 -6.39 -1.61 1.01 -0.14 -1.03 -1.43 > 1041.493 > 251.7 > 2 5 10 $$$$