54333857 -OEChem-04232419193D 54 57 0 1 0 0 0 0 0999 V2000 4.3797 -0.6989 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 2.0691 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 1.6087 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 -3.1027 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 -0.1097 -0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -0.4531 -0.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -1.4777 -0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 1.9754 -0.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 1.6599 -0.8358 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 0.3469 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0372 0.7433 1.0033 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5287 0.5317 0.8356 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5797 -0.7162 -0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8659 0.0544 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 0.8259 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -1.1217 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6737 -0.0340 1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 -0.7695 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1843 -0.0908 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1011 -0.1752 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0152 -0.8525 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -2.0078 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 0.6616 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -0.2051 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.3382 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -1.3862 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 2.3857 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 1.1733 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.0693 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 0.4506 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -0.7053 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 0.7610 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 1.4400 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 1.5577 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -1.6090 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 -1.8979 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 0.4179 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 -1.0436 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 -1.6927 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1878 -0.0885 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5767 0.9285 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 -0.5757 3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1327 -0.2784 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 0.9047 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0361 -0.9082 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6756 -1.8906 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -2.1112 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 -2.0542 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -1.4249 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -2.2050 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 2.2720 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 1.4117 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -3.9136 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 3.4396 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 51 1 0 0 0 0 3 12 1 0 0 0 0 3 52 1 0 0 0 0 4 22 1 0 0 0 0 4 53 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 24 1 0 0 0 0 7 26 2 0 0 0 0 8 23 2 0 0 0 0 8 27 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 50 1 0 0 0 0 27 54 1 0 0 0 0 M END > 54333857 > 1 > 1 38 61 40 46 55 4 56 36 58 51 74 19 47 28 30 57 76 66 8 65 13 31 67 69 73 7 72 9 48 60 17 52 25 23 41 12 18 21 42 20 75 32 49 11 53 62 35 59 77 22 64 29 70 44 24 63 26 54 2 39 71 37 15 68 34 6 45 14 43 3 27 33 10 50 16 5 > 26 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 14 0.37 2 -0.68 22 0.28 23 0.11 24 0.23 25 0.41 26 0.04 27 0.47 3 -0.68 4 -0.68 49 0.4 5 0.05 50 0.15 51 0.4 52 0.4 53 0.4 54 0.15 6 -0.87 7 -0.57 8 -0.57 9 -0.62 > 6.6 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 cation 1 6 donor 3 5 7 26 cation 3 5 8 23 cation 3 8 9 27 cation 5 1 10 11 12 13 rings 5 5 7 23 24 26 rings 6 8 9 23 24 25 27 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 033D11A100000001 > 68.5846 > 76.741 > 10 15 17894908577055157864 11315181 36 17704071829064695383 11524674 6 17821730563937401419 11646440 116 18408327704940733129 11796584 16 15936407853575812713 11963148 33 17894625980744636243 11991303 11 12679172851912910269 12166972 35 18342738546209379801 12236239 1 17988923392735391975 12516196 113 18333731329858710645 12596602 18 17703793635079119299 13533116 47 18342735205046303850 13668630 136 16805326586975533139 13782708 43 18263364690252334742 13862211 1 18334855004540055391 14251764 18 17917992797572680272 14341114 328 17346605170418683305 14849402 71 17916023645204548425 15183329 4 17275106141209354155 15461852 350 16343698842985459909 1577012 14 17489871544102438809 17980427 23 17346322631076475637 18222031 100 17967810552830835068 21130935 74 18341893013256988275 21150785 3 14345802642935642526 21267235 1 18336828598791426678 23081809 10 17846776325640269623 23522609 53 18058471921986461321 23559900 14 15792016740180155205 23569943 247 18266456495058781387 23845131 108 17405153919711870769 3004659 81 16081091488857169119 34797466 226 16225772930064600038 3633792 109 18201427074930876997 3663271 9 17775565355513771507 392239 28 17846506924180969745 4073 2 18267581484790590434 4340502 62 15769776840569038126 465052 167 17675927607651836288 5104073 3 18337384921336017128 5265222 85 15430334562785783731 59755656 215 17603866667566068067 > 507.27 19.37 2.05 1.4 8.61 0.12 0.57 6.52 5.09 -3.33 -0.2 2.07 -0.09 0.25 > 1073.714 > 281.1 > 2 5 10 $$$$