68698510 -OEChem-03282421323D 54 59 0 0 0 0 0 0 0999 V2000 2.3541 0.1415 0.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -1.7595 -0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 0.3950 -0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 2.2683 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -5.0098 -0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -4.4655 0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 2.4034 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 0.4274 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 0.0884 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.3829 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -2.6299 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 1.4629 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 -3.2876 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 1.6907 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -4.3503 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -2.4053 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.5595 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -3.7051 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -4.5919 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -0.7441 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 1.9716 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 2.0602 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 2.9021 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -3.4181 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 3.9008 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 -0.2091 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 1.1503 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 4.2434 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 4.7428 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 1.0969 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.8648 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -0.4027 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 1.9139 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4535 -0.5674 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 1.6454 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -2.1290 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 -1.5811 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -3.8688 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -5.4274 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 -1.8111 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6113 3.0323 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 1.0196 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 4.3184 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -2.7910 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -5.8373 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4214 -0.8489 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5707 1.5759 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 4.9113 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 5.7867 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 3.0857 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -1.2475 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 2.9162 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 -1.5360 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 2.4269 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 10 2 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 24 2 0 0 0 0 7 23 1 0 0 0 0 7 30 1 0 0 0 0 7 50 1 0 0 0 0 8 34 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 21 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 35 2 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 M END > 68698510 > 1 > 1 108 54 31 72 5 85 41 67 112 42 27 58 2 101 104 62 7 115 94 55 95 64 128 126 84 49 32 114 89 91 24 124 107 122 65 34 100 81 8 22 123 66 13 28 78 33 98 36 51 23 69 9 14 4 68 79 12 83 6 60 127 80 109 117 15 73 18 116 43 48 61 118 125 11 88 25 56 75 40 92 21 35 53 86 99 20 19 3 44 105 71 16 102 113 30 57 87 103 45 38 110 77 39 70 59 29 10 82 52 121 96 93 37 119 47 106 17 63 111 97 74 50 90 26 46 76 120 > 51 1 -0.57 10 0.41 11 0.1 12 0.31 14 0.62 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.6 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.54 31 0.09 32 -0.15 33 -0.15 34 0.16 35 0.16 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.71 7 -0.55 8 -0.62 > 6 > 14 1 1 acceptor 1 2 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 3 2 3 10 cation 3 3 4 14 cation 5 5 6 13 15 24 rings 6 11 13 15 16 18 19 rings 6 17 22 23 25 28 29 rings 6 3 4 9 10 12 14 rings 6 8 31 32 33 34 35 rings 6 9 12 20 21 26 27 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0418418E00000001 > 121.5042 > 71.312 > 10290309 65 18338227151401048164 10305334 12 18271809064012644079 10939801 23 18335420205969151208 10940486 97 18192996147774883060 1100329 8 18265895950328210573 11135926 11 18337103476207857757 11445158 3 17822579416498696517 11763389 116 18337381635010867325 12677640 9 18196372748247468383 1361 2 18409732858851155011 14028597 1 17631750287584966945 14117953 113 18410857663721192101 14394314 77 18410012117704583017 14866123 147 18269273646133858623 15274700 242 18189031189075856562 15297060 5 17988929985236281507 15320467 1 18410008858198392902 15439362 3 17761205523904233461 16110190 28 18339923822180538692 16112460 7 18340211911253865672 16728300 4 17751339713108689072 17852330 134 18193255436147710725 19311894 1 18266450083109834390 19611394 137 18041575740304450195 20028762 73 18341897437151632119 20721686 56 18334862658330370459 21133410 171 16760241358019702758 21133410 62 17968077734404661655 229767 44 18341050804102141581 3178227 256 18336842973756764489 3383291 50 18338797939463972075 3882209 13 17117723370182105590 4017518 198 18202006533757759750 5265222 85 18336837497415434156 5776283 40 18269293291889589598 9896288 288 18126571124114963816 > 679.55 14.45 7.52 1 8.34 5.81 0.07 -6.75 -5.48 1.45 2.09 -0.43 0.45 -1.14 > 1541.029 > 350.7 > 2 5 10 $$$$