71149993 -OEChem-04262410183D 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 > 71149993 > 1.2 > 1 30 5 43 113 46 77 107 93 72 110 10 116 89 115 80 91 112 39 130 106 63 12 121 52 95 42 41 125 69 3 25 19 26 138 15 2 127 51 27 131 55 141 109 81 102 140 120 60 99 100 108 83 74 56 28 98 136 128 33 35 85 53 76 111 31 50 134 49 32 4 17 86 62 96 79 104 54 59 47 82 101 126 94 73 7 70 75 14 22 18 16 9 61 92 64 114 20 29 88 21 119 71 24 78 137 117 103 8 133 97 45 123 48 6 122 13 124 132 11 139 65 129 57 68 90 23 135 44 37 38 34 67 66 84 58 40 118 105 36 87 > 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 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 043DA9A900000001 > 70.1952 > 60.958 > 10721379 63 16042753966934941487 10940486 97 18412818106271383062 11014199 57 18339634672218582898 11578080 2 17536279847173446975 12553582 1 18052532459315548347 13122387 1 18340205305588350073 13140716 1 18269550533705611209 14117953 113 17833830469867113925 14178342 30 18196355138738740464 14647877 51 16323430096623546706 15297060 5 17986681372013782800 15403338 16 16736923585152561881 15439362 3 15599754582122005672 16728300 4 16814038876601383811 17093844 170 17548979953719414396 17909252 39 17555483934766603708 19319366 153 18041571324871755994 19930381 70 17403171994346648319 20764821 26 18052271604339422951 22113638 7 18338231549014704661 229767 44 17761479297655851282 23559900 14 18059027188369523351 238 59 17828204633949858642 238918 7 17406250154490030906 3027735 51 17402307301434692109 340366 18 18264205820462022057 463206 1 17545888586567765249 7097593 13 18337381738185008006 > 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 $$$$