53245569 -OEChem-05032419383D 54 58 0 0 0 0 0 0 0999 V2000 -7.2328 -0.8127 0.7567 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 0.2317 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 -2.0666 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 0.6318 1.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -2.7331 -1.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 -2.7958 -1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -0.0234 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -1.2023 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.8512 1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -1.0021 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -1.7008 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 0.1061 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 3.0482 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 0.4337 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -1.8076 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -1.8863 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 -0.2485 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -1.4030 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 3.2917 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 -1.5480 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 2.6781 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 4.1306 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 -1.9155 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -0.9322 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 2.9032 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 4.3556 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5623 -1.6674 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -0.6839 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 3.7419 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -1.0517 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 1.1637 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 -3.0868 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 1.7369 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 2.0556 2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 0.7005 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 3.9445 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 2.9472 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 1.3192 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 -2.7868 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 2.0304 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 4.6124 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -2.3918 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -0.6796 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 2.4265 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 5.0079 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 -1.9522 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2635 -0.2149 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 3.9171 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 1.4498 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 2.0622 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2073 0.7100 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 -2.6685 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -3.8801 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.5158 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 53245569 > 0.8 > 1 19 14 11 2 7 8 17 16 12 13 3 18 4 5 10 6 15 9 > 44 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.14 14 -0.15 15 0.35 16 -0.15 17 0.08 18 0.08 19 -0.14 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.37 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 10 11 15 rings 6 19 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 4 7 8 10 11 12 rings 6 7 8 14 16 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032C768100000001 > 137.7116 > 52.09 > 10688039 33 18334859402575776348 10940486 97 17983859157409341119 11421498 54 17822002082298529659 12058002 1 17097239158654550242 12156800 1 18050879665727035733 12166972 35 18199466739940211435 12293681 25 17199113202283566422 12293681 4 18041003972244372051 12422481 6 18265913383706259353 12788726 201 18259976081382972984 13965767 371 17837742858503145209 14713325 29 18119811309203921134 14955137 171 18335993064048088331 15276724 80 18410294718400159484 15419008 47 17967243218538348005 15420108 30 17115765165358219264 15439362 3 18122905605766541457 15775530 1 17985232323516763392 16993438 75 18192991518037118033 17357779 13 18338498799291755365 17980427 26 16197590368080434056 1813 80 18335418006043477723 18336668 15 18342744056831483017 20642791 105 18194114110945697978 21133410 90 17489579044894986553 21285901 2 18272377455684269950 21304303 64 17971191671625061308 21360442 67 17469311545001978109 21641784 216 18115040644695569428 22182313 1 18128511835510362288 23559900 14 18267300010193792163 23845131 108 17473827225812714609 24771293 8 17986942154260041416 24771750 20 17539703807617896260 25223398 141 18191589649280286292 340366 18 18267304429466914143 4144715 1 18042973271497104203 4409770 3 18123464986427546655 469060 322 16732986362583147740 484989 97 18269271271211635468 513202 73 18263086509077729474 513532 50 17843133750891864909 7237137 82 18337965467891411940 > 624.59 12.4 5.25 1.5 1.15 6.25 0.11 -10.84 -1.39 1.13 2.02 0.68 0.94 1.29 > 1385.336 > 337.2 > 2 5 10 $$$$