17540413 -OEChem-04262418243D 62 64 0 1 0 0 0 0 0999 V2000 4.0781 -0.8162 -1.0451 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 3.1482 1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.6056 -2.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -0.6515 -0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -3.2370 1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 0.4392 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 0.9356 1.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 0.7226 -1.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 1.0082 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4003 0.6886 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 0.5450 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 0.8535 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1627 0.8415 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -0.7342 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 1.3991 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 2.1640 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.2656 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -1.1594 -2.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 0.9738 -3.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.3054 -3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 1.5517 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 1.4551 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 3.1724 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -1.5397 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 2.4586 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 3.2690 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -2.2915 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -1.3581 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -2.6798 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -2.8616 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -1.9281 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -3.4031 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -3.3208 2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 2.1046 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 1.2756 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -0.3726 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 0.1489 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 0.4891 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 1.9448 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5390 0.4446 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 0.3415 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 0.5294 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 1.9267 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 -1.4350 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 2.4002 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 -2.1580 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 1.6386 -3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -0.6373 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 0.7725 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 0.7405 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 3.8089 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 2.5417 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 3.9742 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -2.4428 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -0.7747 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -3.4592 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -1.7817 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -4.3803 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -2.6136 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -4.1196 3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -2.3752 2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -3.4111 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 8 21 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 17540413 > 1.4 > 1 59 92 69 96 16 64 35 4 101 50 81 77 30 68 57 20 12 55 54 65 100 58 34 106 88 32 70 97 103 39 76 15 53 14 6 91 45 49 56 47 67 17 48 5 51 85 90 71 52 36 19 60 26 72 44 18 28 22 21 75 79 46 83 78 87 38 11 29 31 93 98 99 63 7 13 33 27 95 3 66 80 107 74 61 42 24 41 25 73 105 9 104 2 40 94 43 82 23 102 84 89 37 86 10 62 8 > 47 1 1.45 10 0.3 11 -0.14 12 0.27 13 0.27 14 -0.15 15 -0.15 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.2 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 0.28 37 0.37 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.42 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.81 7 -0.73 8 -0.76 9 0.41 > 11 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 6 11 14 15 18 19 20 rings 6 17 21 22 23 25 26 rings 6 24 27 28 29 30 31 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 010BA53D00000001 > 93.3631 > 50.765 > 10032420 55 18264774246662646336 10165383 225 17967825911396430670 12156800 1 17612909248966485231 12553582 1 18058434422689640708 133893 2 17832658557932735773 14279260 333 18053113822438035318 20587220 17 17413612862670264507 20764821 26 18338513144308496402 20775438 99 18128801096899335639 238 59 17908671232291667948 25265897 201 16043153050800631542 3052486 1 17241610717733761842 35225 105 17619379904918571941 437795 51 18338249227822483171 4409770 3 16902132281185449472 463206 1 18272366498842974009 469060 322 16951970780618197979 508706 21 18114746069699307891 5252454 2 17894915126447858442 9981440 41 17124770105538913616 > 644.55 8.73 4.4 3.09 2.41 1.4 -2.2 -1.96 -1.08 -1.85 3.32 2.07 0.59 1.48 > 1353.228 > 364.7 > 2 5 10 $$$$