74627811 -OEChem-04262405363D 57 60 0 1 0 0 0 0 0999 V2000 -4.2822 -0.6380 1.4652 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 4.0942 1.0127 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2818 3.3742 -1.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -1.8274 -0.1124 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3992 -0.0554 -1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -1.0235 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -1.7221 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -2.7354 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -1.5141 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -0.3140 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 0.3614 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -1.3290 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -2.0111 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 0.9722 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -1.4045 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 -1.2250 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.9071 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1151 -4.1038 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -0.3026 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.9581 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 1.3674 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 0.6398 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 -0.4415 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7071 -0.1314 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 2.6519 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 1.9240 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 2.9301 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 -0.5536 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8715 0.0731 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 3.2764 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2432 -0.3464 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1293 -0.0370 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -0.9678 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 -1.4870 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 -2.3566 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 -2.8299 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -1.0891 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -2.3289 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 0.7621 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.4547 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 -2.3254 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -0.9161 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.1378 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -4.5396 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -4.0493 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 -4.7858 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 2.2120 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 1.4925 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 1.1652 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1262 -0.1335 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 3.4350 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 2.1410 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2036 -0.7949 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7941 0.3153 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 3.9302 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2283 -0.4284 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0242 0.1209 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 30 1 0 0 0 0 3 30 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 19 2 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 3 0 0 0 10 19 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 30 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M CHG 1 2 -1 M END > 74627811 > 1 > 1 20 71 116 32 75 68 112 90 82 86 69 88 94 108 109 85 106 114 30 102 62 43 66 83 89 84 115 81 107 54 57 80 17 79 73 92 105 48 95 77 27 56 33 100 93 99 104 50 26 110 111 97 76 36 59 91 74 44 98 101 51 55 52 35 24 60 103 34 72 113 19 22 41 58 29 37 63 28 70 49 87 96 16 11 21 45 64 53 38 5 8 12 65 39 67 6 40 78 4 13 42 3 31 18 15 47 46 23 7 14 25 10 61 9 2 > 45 1 -0.08 10 -0.09 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.18 16 -0.15 17 -0.15 19 0.33 2 -0.9 20 -0.11 21 -0.15 22 -0.15 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 0.91 31 -0.15 32 -0.15 37 0.15 38 0.15 4 -0.84 41 0.15 42 0.15 43 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.51 7 0.1 8 0.37 9 0.03 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 30 anion 5 1 5 19 23 24 rings 6 11 21 22 25 26 27 rings 6 23 24 28 29 31 32 rings 6 7 9 12 13 16 17 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0472BAE300000001 > 100.7829 > 45.798 > 10006869 2 18412258441893148230 10638233 991 18202285805616369353 12107698 1 18338233748544349362 12166972 35 17676777478516429055 12516196 113 18411139121945021495 12838862 33 18268696363980338376 13533116 47 18334016051978916286 13560911 43 18336262358924601544 13617811 41 18341887536783543176 14461889 52 17240489134427340531 14725015 67 18335692850387827272 14840074 17 18060136561458254725 14849402 71 18342462595151429545 15183329 4 14908189659224982291 15276724 80 18341049631892607013 15890870 6 18336830918274518964 16992787 43 18341051912373041553 20157964 124 18411418415041649982 20554085 129 16660637467094461145 20721686 56 18408325484052166553 21521721 280 18412548717116047283 21792934 111 18335692810972823105 23522609 53 17560539342895436875 24771750 20 17755313601403433237 34797466 226 18060707173422510958 394071 54 18272099330549967177 397830 11 18114471166291871467 4093350 32 17847068783038175886 437795 51 18334295405135735497 5372103 7 15122368022768788890 58083652 198 18411135802061792249 9962374 69 18339350882429105598 > 640.69 21.52 3.97 1.26 25.85 1.91 -0.04 -0.27 -0.75 -8.28 -0.36 0.9 -0.11 0.63 > 1369.185 > 356.2 > 2 5 10 $$$$