67607267 -OEChem-04192400523D 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 > 67607267 > 1.2 > 1 154 43 103 5 11 138 90 49 126 64 14 9 10 168 109 28 60 115 58 108 82 136 155 159 34 132 113 61 23 170 79 2 149 102 70 16 163 116 17 56 68 148 51 95 141 105 130 20 156 98 139 88 107 112 165 33 110 3 76 55 111 114 152 124 21 145 172 62 106 77 161 171 121 50 153 52 57 65 162 45 157 35 122 147 151 13 100 128 92 135 12 66 71 30 169 87 36 167 24 39 80 131 94 42 19 8 75 37 173 83 166 125 53 72 26 48 117 46 81 29 6 18 150 85 78 74 99 104 54 40 67 25 137 158 89 44 123 22 127 7 143 129 27 101 164 84 47 63 69 41 4 32 140 144 31 91 134 160 93 118 97 133 142 59 15 120 86 146 73 119 38 96 > 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 > 04079AE300000001 > 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 $$$$