11362835 -OEChem-04182418533D 63 66 0 0 0 0 0 0 0999 V2000 -0.0026 -2.9234 1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 1.1665 1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 -0.0364 -1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.6896 -0.7301 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -0.5746 -1.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -1.4688 1.3998 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -2.1151 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -1.3054 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -0.8576 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -1.4048 -2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -0.9583 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 -1.5925 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 -0.6737 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -2.0668 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 0.2208 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -0.5169 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -0.8424 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3214 -0.2626 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 1.5235 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -1.8750 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 0.8920 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 1.9578 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 1.6400 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 0.2343 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 0.5684 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 2.3545 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 1.8770 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 3.2979 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 2.6638 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 -2.7669 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -2.7784 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 4.3146 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 3.9980 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9750 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.2839 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 0.1931 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -1.1588 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 -1.0657 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -2.4551 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -1.9765 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -0.2745 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -0.5693 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -2.2607 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 -0.3919 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 -1.7093 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -1.2837 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 1.9072 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -2.8914 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.8839 3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 -1.1969 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 0.1956 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1841 3.3735 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 2.5237 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 3.5700 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 2.4436 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -2.9088 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 -3.7469 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -2.1782 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 -3.8387 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 -2.7012 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 -2.3347 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 5.3537 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0497 4.7902 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 26 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 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 53 1 0 0 0 0 28 32 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 11362835 > 1 > 2 56 70 15 8 65 93 46 34 32 31 67 53 35 66 17 29 18 6 41 69 83 75 45 98 86 76 94 40 39 80 5 49 50 42 91 11 20 7 26 63 84 51 90 14 85 28 62 37 59 92 64 72 1 24 47 27 36 82 30 25 74 22 95 55 58 81 13 68 61 87 12 89 52 44 16 60 21 43 3 54 96 97 9 79 10 78 23 71 19 57 48 77 88 38 73 4 33 > 42 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.41 14 0.57 15 -0.14 16 0.12 17 0.11 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.47 22 0.09 23 0.09 24 0.47 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.37 31 0.37 32 -0.15 33 -0.15 4 -0.81 46 0.15 47 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.47 62 0.15 63 0.15 7 -0.84 8 0.27 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 cation 6 15 18 19 25 26 27 rings 6 16 17 21 22 23 24 rings 6 22 23 28 29 32 33 rings 6 4 5 8 9 10 11 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00AD621300000002 > 128.5316 > 50.771 > 10291535 26 18334863826956671755 10675989 125 17259343267715797937 10928967 22 11599719507202856332 11297750 10 17030511203258349507 12539747 91 18191311687824720627 12633257 1 14779853536622655914 12655364 131 16371270161201468026 12788726 201 18260832580010168491 13560911 43 18116723008706738317 1361 87 12893912935963132045 13726171 33 18199751333163568465 13911987 19 16558747914401875542 13947920 24 17775282763914148599 14251764 30 9583225155002566640 14400156 162 10737548476873618319 14420673 8 8286204963193915932 14739800 52 18336255765822637730 14932701 244 18410016554869263413 14950920 106 13696456359700763077 15064986 96 12901823862032146617 15463212 79 18115311051709979315 16067690 210 18040715879325217896 16708801 149 18114753719547973244 16990366 60 17465396600485730435 16991981 162 14834454068787990624 20511986 3 18041551434624792807 21033648 144 18060146474369725070 21304303 282 18187362095960230315 21344244 246 17623278790837229311 21639891 77 17534355723474515243 22122407 14 18188495804328587528 22956985 138 17037550323685262459 23572383 38 18271529711008369916 27425 322 17340142048225043673 2748736 6 18334571313951394852 2838139 119 18339923706368720438 373842 8 18264208183359641188 376196 1 18267031548514404782 44249763 50 17774143713249695958 484985 159 8862949372707476023 508706 21 18335993016629426784 563151 74 15141234378563447281 6371009 1 18187364371896940444 6371380 46 10881943022086041663 9849439 229 17972319512678020353 9981440 41 18187654569847033299 > 641.59 18.06 4.4 1.92 33.56 3.62 0.2 10.19 -0.15 -7.24 -0.04 0.67 -1.02 2.02 > 1382.035 > 353.3 > 2 5 10 $$$$