24848799 -OEChem-05102422073D 69 71 0 1 0 0 0 0 0999 V2000 -4.0907 -2.7214 2.5777 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -1.9925 0.5520 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -0.5951 2.1585 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -2.4226 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 4.8174 0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 3.6280 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 1.3716 1.8054 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.6365 0.8999 -1.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 0.5013 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -0.9605 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 -1.2379 0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2997 2.7349 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 3.5103 1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2436 -1.4321 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.3393 3.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.8490 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -2.7077 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -0.3356 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -2.2790 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 -2.8867 -2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -0.5147 -3.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -1.7901 -3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -2.4175 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -1.9930 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 2.9573 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -2.2706 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -1.8460 2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 -1.9849 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 1.8085 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 3.4230 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 1.5908 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 1.1253 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 2.7397 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -1.8292 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -0.2831 -2.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -0.7965 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 0.6329 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 0.7380 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -1.2721 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -1.5940 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.4056 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 3.2840 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 2.7386 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 3.6590 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 0.3364 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 1.6752 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 1.9773 3.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 2.8130 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 1.8334 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -3.5774 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 0.6631 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 5.2965 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -3.8791 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 0.3389 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 -1.9294 -4.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -2.6404 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -1.8846 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -2.3848 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -1.6235 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 1.4279 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 4.3172 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 0.2392 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 3.1125 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 1.2756 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 -1.0728 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -0.0770 -3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 -1.7018 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 -0.0479 -3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 -1.0383 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 52 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 31 1 0 0 0 0 8 35 1 0 0 0 0 8 64 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 18 21 2 0 0 0 0 18 51 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 24 27 2 0 0 0 0 24 57 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 24848799 > 1.6 > 1 63 56 38 65 43 27 37 50 41 7 45 76 73 62 34 32 33 42 68 60 44 26 81 28 25 10 72 13 79 4 82 2 9 18 61 67 39 47 49 59 16 51 77 29 69 54 23 21 83 78 64 80 22 3 24 75 70 20 30 6 19 35 5 55 57 31 17 48 74 66 12 53 11 8 40 46 15 71 52 14 58 36 > 49 1 -0.34 11 0.42 12 0.27 13 0.28 14 -0.14 15 0.27 16 0.28 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 0.1 32 -0.15 33 -0.15 34 1.16 35 0.37 4 -0.36 5 -0.68 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.4 7 -0.81 8 -0.87 9 0.27 > 14 > 10 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 6 14 17 18 20 21 22 rings 6 19 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings > 36 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 017B299F00000001 > 106.694 > 50.75 > 11285246 1 17843124697063608526 11513181 2 18127988592176079723 12156800 1 17968106330328150888 12788726 201 17750256809676847706 14932702 115 17894916209021827565 15968369 153 18412265030695201497 161222 619 18121490529821789189 19319366 153 16681211214861718160 20587220 17 17417541305862763281 20764821 26 18188204312580580569 20775438 99 18056734715368870567 21792965 158 17466547746204252468 238918 7 18123465248663495704 24941158 1 17703793652048199576 3052486 1 17894349969276392488 354706 132 18116999871627130004 469060 322 15432327939292692343 5081480 168 17845672377611827260 508706 21 18261667091321785673 5171179 24 18342470252460523773 > 691.47 10.39 5.35 3.72 6.48 5.09 0.72 -3.92 6.41 -1.11 -1.03 -1.1 -2.37 4.96 > 1451.064 > 392.4 > 2 5 10 $$$$