53815869 -OEChem-03292403403D 43 45 0 1 0 0 0 0 0999 V2000 4.8502 0.9905 -0.0349 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 2.0063 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -2.7726 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 1.4345 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 1.2086 0.4087 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7015 -0.7720 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 2.0896 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 1.7833 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -0.0405 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 1.6424 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 1.2486 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -0.4534 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 -0.8706 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -0.3058 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.9237 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 0.7965 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 0.1465 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 0.0193 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 -1.6965 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -2.1138 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -1.1175 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9980 -2.5265 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -0.6637 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -1.5524 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 0.5954 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 3.1260 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 2.0845 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 2.4542 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 0.7467 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 1.7116 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 0.9618 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 2.6375 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 0.1357 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 -0.5979 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 1.2725 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 1.0512 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.0992 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.3210 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -2.0205 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -2.7610 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -2.1891 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 -3.4948 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6215 -1.2002 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 20 2 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 3 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 M END > 53815869 > 0.8 > 3 68 150 119 63 105 5 146 72 131 32 53 39 15 106 56 96 116 127 102 154 141 23 16 85 80 58 9 108 42 78 129 41 111 33 86 10 7 139 121 97 103 93 136 17 151 62 11 160 19 21 28 84 109 115 22 65 157 61 100 101 99 152 137 31 125 91 48 18 94 126 60 140 112 117 98 123 71 144 128 113 76 149 70 118 35 82 49 107 145 88 27 133 142 89 135 87 134 59 37 79 26 46 30 122 29 75 95 50 38 66 4 156 24 158 83 153 159 120 36 40 138 20 110 52 6 2 147 25 14 74 114 73 44 92 47 43 45 143 64 8 67 104 148 55 130 1 90 81 77 51 57 124 12 54 132 13 69 155 34 > 36 1 -0.24 10 0.37 11 0.08 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.18 22 -0.15 23 0.12 24 0.62 25 0.77 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 5 -0.84 6 -0.49 7 0.37 8 0.28 9 0.1 > 6.4 > 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 1 6 23 24 25 rings 6 11 14 15 16 17 18 rings 6 9 12 13 19 20 22 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 03352A3D00000003 > 82.327 > 35.522 > 10391435 84 18260820549004451059 10554248 39 12901544603564126050 11135926 11 15357694150471019169 11315181 36 18272368672966798613 11724838 91 18187363256007140452 12596602 18 18342176639800519026 12633257 1 16630248129944993223 1361 4 18410855452040238102 13782708 43 18041841680610946322 13914758 101 10881393228038940636 14168556 18 18338232799388141152 14251732 16 18410575098112593636 14461889 52 18335697270056290066 14856354 85 16845289488317739581 14931854 50 17531514465527920691 14950920 106 16630522994893481507 15350500 55 14044921243852222131 15716309 27 18342176648274421631 17780758 139 18060423500234609497 18335252 98 18411702102026491458 19315958 150 18128265485134887529 19958102 18 17458062621245839482 20281389 69 10375867485212063967 21054139 6 17821445763832687130 21236236 1 18411700972123051515 21623969 137 17775005665614620902 21756936 100 10231756691610529533 21781051 124 17418103101044949358 23402539 116 17749393620150488141 23424782 7 18410294744269864978 23522609 53 18127157279713382000 23559900 14 18337100251030627905 24771293 8 17603589638808917516 2838139 119 7925914776991172559 3009799 131 15791727511890799628 328310 18 11963389627263592671 3663271 9 18272091574086632552 4015057 19 17749683985646646169 4073 2 18336548213886894673 4325135 7 18408603673379116580 445580 167 17967822678093126716 6431902 208 18334859428910576283 6673363 416 18339934792323987900 7226269 152 9079122163348287159 7495541 125 18202279208515298360 > 490.77 19.99 2.49 1.3 14.87 0.69 -0.12 8.98 -0.2 -2.03 0.04 -1.85 -0.19 -0.34 > 1041.077 > 274.6 > 2 5 10 $$$$