68832979 -OEChem-04172423083D 54 57 0 1 0 0 0 0 0999 V2000 4.0098 -3.6826 0.8889 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -5.0543 -0.8443 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 1.4070 0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 0.3983 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 4.1863 -1.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 2.9728 0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 3.0134 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 2.1281 -0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1360 0.9292 0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6718 3.5715 -0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1160 2.4410 0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5070 2.0569 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 0.3313 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 3.6887 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 3.1056 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 0.6061 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -1.1697 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -0.2906 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -1.7709 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 0.1497 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -0.9661 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.5962 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 -3.1578 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -0.6909 1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -1.5379 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -2.4384 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -3.7280 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -1.9845 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 -2.9181 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 1.6853 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 0.6951 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 4.1263 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 2.6971 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 2.6631 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 2.4318 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3216 0.7763 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 0.5068 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 4.7546 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 3.2980 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 2.6588 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 4.1625 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 0.5170 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 0.2912 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -1.6353 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 -1.3633 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 3.4221 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 4.2952 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 2.7845 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -1.9624 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -3.8013 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -0.3463 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -0.9127 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -2.6395 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -3.3614 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 68832979 > 1.2 > 1 75 5 38 69 97 24 95 117 112 13 82 11 43 80 15 37 93 32 103 111 124 104 10 73 110 3 94 18 123 118 89 48 66 61 53 96 81 54 60 40 23 2 116 125 47 64 91 63 79 114 71 120 101 106 109 8 74 83 28 62 57 119 98 26 25 121 52 108 115 33 36 85 46 35 88 90 29 16 17 100 70 34 99 4 55 126 51 49 31 42 113 45 41 39 27 87 21 14 72 56 9 22 122 77 68 67 105 84 19 20 59 86 50 7 78 107 6 102 30 12 58 44 65 76 92 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 041A4ED300000001 > 70.1952 > 60.958 > 10721379 63 16042753966934941487 10940486 97 18412819201482736350 11014199 57 18339634672218582898 11578080 2 17536279847168172223 12553582 1 18052532459315548347 13122387 1 18339922726799769585 13140716 1 18269550533705611209 14117953 113 17833830469867113925 14178342 30 18196636613715451120 14647877 51 16323430096623546706 15297060 5 17986681372013782800 15403338 16 16736923585152561881 15439362 3 15599754582122005672 16728300 4 16814038876601383811 17093844 170 17548979953719414396 17909252 39 17555483934766603700 19319366 153 18041571324871755994 19930381 70 17403171994346648319 20764821 26 18052271604339422951 22113638 7 18338231549014704661 229767 44 17761479297655851282 23559900 14 18059027188369523351 238 59 17828204633949858650 238918 7 17406250154490030906 3027735 51 17402307301434692109 340366 18 18264205820462022057 463206 1 17545888586567765249 7097593 13 18337381738185020998 > 553.8 8.52 6.45 1.27 1.68 0 0.16 1.92 -0.02 0.84 -0.43 -1.06 0.11 -2.96 > 1192.192 > 305.2 > 2 5 10 $$$$