70693395 -OEChem-04232408203D 53 55 0 1 0 0 0 0 0999 V2000 -1.5402 0.2070 0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 2.0567 -1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 2.7543 1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -4.5494 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -2.4009 0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 1.8987 0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -3.1363 -1.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 2.8348 1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.6527 -1.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 0.9641 -2.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 2.3392 -0.9366 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 0.2646 -0.0419 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7218 1.6799 -0.5901 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2327 2.4883 0.5961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2205 1.5452 1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5995 -0.8001 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -2.2103 -0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0698 -2.7481 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -2.9132 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 1.4701 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -3.5005 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 2.7157 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 2.0615 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -3.6169 1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1230 1.7828 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 -2.2972 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 0.4574 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 0.0856 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 1.7795 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 3.4546 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.5554 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 -0.5409 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -0.8086 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -2.1902 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -2.1128 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -3.7291 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -1.9395 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -3.5676 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 3.0013 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 3.2306 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 -2.8336 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -4.0612 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -2.8750 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -4.4940 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 3.1937 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -4.0357 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 -2.0688 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.4731 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -0.1951 -2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.4005 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 2.9500 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 2.1210 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 -1.5477 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 24 1 0 0 0 0 4 50 1 0 0 0 0 5 26 1 0 0 0 0 5 53 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 22 2 0 0 0 0 8 23 1 0 0 0 0 9 20 2 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 27 2 0 0 0 0 11 25 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 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 19 38 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 70693395 > 1.2 > 4 90 2 5 29 98 39 82 34 17 106 62 75 70 27 16 96 38 53 100 9 35 109 105 11 60 64 84 43 42 74 76 48 80 103 61 37 55 31 25 54 33 57 12 40 85 72 65 36 95 8 19 58 66 108 87 79 101 63 93 14 71 77 46 51 50 73 22 13 41 10 52 107 94 111 67 26 30 24 89 56 81 28 99 91 68 15 20 21 32 7 47 83 45 23 69 86 6 78 92 88 97 44 3 104 102 1 18 59 110 49 > 33 1 -0.56 10 -0.62 11 -0.9 12 0.28 13 0.28 14 0.28 15 0.54 17 0.27 2 -0.68 20 0.11 22 0.04 23 0.23 24 0.28 25 0.41 26 0.28 27 0.47 3 -0.68 39 0.4 4 -0.68 40 0.4 41 0.36 42 0.36 45 0.15 49 0.15 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.4 6 0.05 7 -0.99 8 -0.57 9 -0.57 > 9 > 19 1 1 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 cation 1 7 donor 3 6 8 22 cation 3 6 9 20 cation 3 9 10 27 cation 5 1 12 13 14 15 rings 5 6 8 20 22 23 rings 6 9 10 20 23 25 27 rings > 27 > 4 > 2 > 0 > 0 > 0 > 1 > 3 > 0436B21300000004 > 53.3573 > 97.045 > 10006869 2 18340781386127461011 10366900 7 17767699612764058492 1100329 8 18338522911338407642 11513181 2 17268053658680669534 121448 382 18266751353390196372 12156800 1 14395844973327595686 12712778 12 17904465648488564704 12788726 201 18050569835259847040 133893 2 17604131667026703306 13615921 28 18271225171629752406 14251740 79 18119266192624716974 14251757 5 17323810340671013236 14840074 17 17545050307393208890 14955137 171 17764038969436002323 15415430 2 17978798131393290091 15840311 113 14961651900229667825 20600515 1 17626939786141294776 20764821 26 17472699607871123602 20905425 154 18340769367759343119 22113638 7 17977096864561410546 23419403 2 15312555921285796179 23558518 356 18127421261161545937 3027735 51 18266457788117327947 35225 105 17831562542324222238 57307002 85 17624166040997117868 81228 2 17980780533989777809 > 496.41 6.17 5.88 1.72 2.73 4.19 0.37 -0.03 2.52 -2.81 -2.65 0.45 -0.22 0.51 > 1039.149 > 277.2 > 2 5 10 $$$$