55342537 -OEChem-04192423423D 54 57 0 0 0 0 0 0 0999 V2000 0.8109 0.5205 -2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -0.5097 0.1859 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1432 1.2758 -0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 0.9615 2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -1.7727 0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 1.7074 -0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 1.1079 -1.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 0.1735 -0.2616 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1373 1.7167 1.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 -2.0680 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 -2.0637 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -2.8546 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.2813 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -1.2793 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -0.0562 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -2.0206 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 0.7500 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 0.4254 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -1.5391 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -0.3160 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 2.5005 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 1.9344 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 1.7345 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 3.0021 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 0.3784 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 0.3082 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 1.0193 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -0.2799 -1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -0.4113 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -0.9993 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -1.0646 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -1.1617 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -2.6519 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 -2.9736 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 -1.2398 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -3.9196 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -2.7538 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 -1.3222 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -2.9411 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 -2.9779 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 1.3758 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 -2.1442 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 3.4869 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 2.6300 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 2.2367 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 1.0078 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 2.7513 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 3.9610 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 3.1462 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 1.1501 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -0.2385 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5594 -0.4748 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 -1.5101 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8326 -1.6262 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 27 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 50 1 0 0 0 0 8 20 1 0 0 0 0 9 23 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 55342537 > 1 > 1 68 57 25 84 7 43 79 87 88 45 36 61 42 14 30 60 10 71 27 77 64 34 69 2 28 9 55 47 6 38 65 72 56 21 63 22 78 73 3 44 11 17 62 70 26 66 51 82 52 50 41 81 86 29 39 76 74 32 8 40 23 53 59 67 18 46 49 33 12 19 85 31 13 75 48 35 83 54 24 4 20 15 16 80 37 58 5 > 36 1 -0.57 10 0.37 11 0.37 14 0.1 15 0.09 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.52 20 0.13 21 0.36 22 0.3 23 0.44 25 0.1 26 0.09 27 0.69 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 -0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.84 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.55 8 0.91 9 -0.66 > 8 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 9 donor 5 5 10 11 12 13 rings 6 14 15 16 18 19 20 rings 6 25 26 28 29 30 31 rings 6 7 9 23 25 26 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 034C75C900000001 > 113.6726 > 61.038 > 10119406 146 18265629693265350206 10675989 125 16673290358918258821 10930396 42 17824235273006020912 11370993 70 15791734075091412779 11513181 2 18126008156854891070 11578080 2 17057788883872092722 12011746 2 18408881845414849366 12107698 1 17847057805133714281 12156800 1 16190813056053570747 13402501 40 18261111889600187843 13583140 156 16370730330893294280 13947920 75 18201712977069829726 14341114 328 17988085478305943152 14394314 77 18411141303604428377 14787075 74 18411418384823638184 14856354 85 16845569850644667557 14955137 171 16774081769613463360 15209289 33 18272091578176033633 15297060 5 17632301177350043003 17349148 13 18409451358141849239 17492 54 18335413565332214599 19319366 153 18186512212058281858 20028762 73 17846491573751797031 21033648 29 18040981960785289301 23559900 14 18263639743878430324 392239 28 18342460283978677832 6669772 16 18193261104280440968 > 589.58 12.63 2.91 1.69 5.55 0.08 0.19 -1.75 -2.15 0.56 0.87 -1.65 0.28 -0.78 > 1282.13 > 321.5 > 2 5 10 $$$$