59680409 -OEChem-04232407263D 64 68 0 0 0 0 0 0 0999 V2000 -1.3041 3.2921 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -2.2655 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 -1.1776 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 0.4501 -2.2562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 1.0093 -4.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -2.1065 -0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -1.1405 1.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 1.4404 1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -0.5904 -2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 1.4280 -3.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -0.1409 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 0.0316 -3.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 2.0379 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -0.7551 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 -0.1863 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -2.2919 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 1.2174 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -3.1511 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2551 -3.6349 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 1.9975 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -4.4132 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 1.8031 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 -4.6503 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 3.3634 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 3.1690 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 3.9493 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 2.0955 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 1.2295 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -0.1285 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.7755 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 -0.9407 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 0.9633 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 -0.3949 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -2.7438 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -0.5408 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -1.1927 -3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.2687 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 2.2399 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 0.9613 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 0.6483 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 -0.8380 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -0.7602 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 0.5076 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 2.6343 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 2.7212 -4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 1.4451 -4.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 -2.9272 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -3.8239 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -5.2606 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 1.2106 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -5.6783 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 4.0413 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 3.6252 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 0.4528 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 5.0125 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -0.5165 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 2.8300 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 1.4552 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -3.8183 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -2.2904 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -2.6308 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 -1.3099 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6139 -0.1441 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1829 0.2193 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 33 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 46 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 20 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 59680409 > 1 > 1 8 74 54 76 48 41 94 89 116 80 113 28 86 67 51 100 68 42 101 90 71 93 18 32 81 83 3 82 85 108 91 16 61 44 88 111 29 119 62 64 84 95 106 49 73 57 43 40 96 78 58 120 69 37 110 97 33 59 109 104 15 19 117 103 50 79 98 24 65 21 27 25 63 56 38 9 87 36 45 99 92 105 52 2 4 75 107 10 115 77 66 30 13 72 46 17 34 70 22 53 39 20 35 31 112 118 6 14 102 47 12 23 60 55 11 26 5 114 7 > 48 1 -0.57 10 0.27 11 0.45 12 0.27 13 0.27 14 -0.33 15 0.17 16 0.14 17 0.05 18 -0.18 19 -0.11 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.09 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.81 46 0.36 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 0.33 7 -0.57 8 -0.55 9 0.27 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 8 donor 3 6 7 16 cation 5 6 7 14 15 16 rings 6 17 20 22 24 25 26 rings 6 28 29 30 31 32 33 rings 6 4 5 9 10 12 13 rings 6 6 16 18 19 21 23 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038EA69900000001 > 112.5404 > 66.094 > 11093857 51 17969522547985495062 11578080 2 17751067021293366164 12156800 1 16607473081688392324 12788726 201 17403480480557404250 13583140 156 18341602681978183237 14856354 85 17119737177342240918 14863182 85 18264218074093661416 14932701 244 13794013523020873099 15484559 13 17771067382389303393 17980427 23 17026271416857479841 19319366 153 17915445297771998856 20775530 9 18045798783655812155 21133410 32 16883909787142033234 21133410 90 17251703929517873144 23419403 2 17970599971123201872 23559900 14 18261126196299898111 25222932 49 17986949842399467039 3380486 77 17261327894999395800 3493558 16 17321306662553287974 35225 105 16820527047345291214 463206 1 17761781667542332035 469060 322 16021644439056375352 484985 159 16605470248075441210 5080951 261 16455466097808405946 563151 248 17059761326470796280 6669772 16 17916313917049344348 > 677.77 8.63 5.47 3.4 15.8 3.21 -5.33 1.13 3.1 -6.53 2.81 -0.86 -1.51 1.46 > 1481.204 > 368.1 > 2 5 10 $$$$