25182616 -OEChem-05042402313D 68 72 0 0 0 0 0 0 0999 V2000 -1.7160 4.7293 1.1901 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 -4.6867 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 1.6683 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 3.3785 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.8126 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -3.2945 -0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 3.9719 -1.5035 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -1.6712 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -3.8560 -0.7974 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -4.1106 -0.9362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 0.0169 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 2.2918 -0.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -0.3827 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 0.9997 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.2821 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -0.5652 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 -1.2210 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -2.6624 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 1.8218 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -2.6129 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -3.3292 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 3.2147 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -2.9207 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 3.6929 -2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 5.4126 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -2.1498 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 -3.4026 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -1.2737 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -5.2072 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 -2.1174 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 -3.3388 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 1.0881 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 2.4101 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 0.8105 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 3.4546 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 1.8549 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 2.7291 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 3.1769 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 2.5497 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.4461 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 -0.6162 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 1.6627 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 1.4722 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.6649 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 -3.2090 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 3.2555 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 3.5976 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -4.2789 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 2.6299 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 3.9860 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 4.2352 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 5.6414 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 5.9760 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 5.7785 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -6.2985 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -4.8639 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -4.9107 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -1.2973 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 -5.0561 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 0.2525 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 -3.7260 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -0.2027 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 1.6390 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 3.9900 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 1.7511 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 1.6831 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 2.6830 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 3.4431 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 19 2 0 0 0 0 4 37 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 6 48 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 28 2 0 0 0 0 9 23 2 0 0 0 0 9 27 1 0 0 0 0 10 27 1 0 0 0 0 10 31 1 0 0 0 0 10 59 1 0 0 0 0 11 28 1 0 0 0 0 11 32 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 39 1 0 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 38 2 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 38 64 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 25182616 > 1.2 > 1 24 11 8 48 50 54 2 35 32 33 10 34 43 25 53 12 51 47 14 39 52 9 28 22 41 16 27 20 13 42 55 56 40 4 38 44 29 7 46 37 18 23 31 5 21 45 6 49 26 15 17 3 36 19 30 > 49 1 -0.19 10 0.03 11 -0.6 12 -0.73 13 0.14 14 0.3 15 -0.14 16 0.12 17 -0.15 18 -0.15 19 0.57 2 -0.36 20 0.1 21 0.08 22 0.33 23 0.72 24 0.27 25 0.27 27 0.11 28 0.41 29 0.28 3 -0.57 30 -0.15 31 -0.3 32 0.1 33 0.09 34 -0.15 35 0.19 36 -0.15 37 0.54 38 -0.15 39 0.3 4 -0.57 44 0.15 45 0.15 48 0.4 5 -0.48 58 0.15 59 0.27 6 -0.6 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 7 -0.81 8 -0.62 9 -0.57 > 10.6 > 15 1 10 cation 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 4 6 8 9 23 cation 5 10 26 27 30 31 rings 5 5 13 14 15 16 rings 6 15 16 17 18 20 21 rings 6 32 33 34 35 36 38 rings 6 8 9 23 26 27 28 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 43 > 0180419800000001 > 138.6908 > 76.327 > 10032420 55 17981894351784767264 10439779 11 18339631231769937056 10675989 125 18265051525414026351 11445158 3 17975163975435276777 11513181 2 17702098063273810558 12788726 201 18124893492581825412 13560911 43 18115859870983834498 1361 2 17979637827664961465 13617811 41 17616240821307933669 14068700 675 18341049726882702896 14117953 113 17403736644853918070 14394314 77 18199473336408559329 14400156 413 18190161568876974863 15264996 151 18189330174312609107 15320467 1 18196935461481075721 15406563 228 18335135414692359876 15439362 3 17261586791553836553 15968369 26 17475209775605572562 19319366 153 17977944914945191558 20642791 105 18339349842592196146 20764821 26 17622425564906813959 22113638 7 18122630457012244405 340366 18 18263085426735447005 3493558 16 18334853931188433615 4403749 210 16966032023311149642 463206 1 18129657478986504833 5776283 40 16175107773348517173 66674814 147 17978776918581619853 > 737.87 9.79 8.76 1.65 3.41 0.03 0.15 -2.44 2.79 -0.66 0.39 -0.29 2 -3.52 > 1617.187 > 404 > 2 5 10 $$$$