67625269 -OEChem-04172420143D 72 76 0 1 0 0 0 0 0999 V2000 4.0093 1.5165 -2.5393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.7047 -4.9146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -0.9530 1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 0.4277 2.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -2.0600 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -0.5491 0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -2.0121 -0.2327 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2154 -0.1660 0.6173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0697 1.0115 1.6244 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9726 -1.1674 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 1.6088 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 0.5420 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -2.0838 0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6393 0.3116 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 2.0621 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -3.3666 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -3.5812 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -2.2302 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -3.5100 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 -1.1444 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -2.8994 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.6626 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 0.3935 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 3.2273 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 1.8516 2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 1.0953 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 0.8261 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -0.6402 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -2.6824 -2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 4.1820 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 2.8062 2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 1.1771 -3.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 3.9715 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.3997 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -1.2020 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 0.8779 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 -0.7239 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2465 0.3160 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -1.7179 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -1.9262 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 2.0904 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 2.3731 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 0.0984 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 1.0181 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -2.1280 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -3.3476 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -4.2338 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -4.5521 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -2.8153 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 -1.3780 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -2.1876 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -3.5440 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -4.3896 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.1461 3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -3.9580 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -2.6693 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 0.6356 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.1583 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 3.4256 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 0.9480 3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.8887 -3.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 -1.6196 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -3.1339 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -3.1579 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 5.0872 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 2.6408 3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 4.7137 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 0.8448 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2381 -2.0124 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 1.6878 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5567 -1.1612 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2659 0.6883 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 54 1 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 23 58 1 0 0 0 0 24 30 1 0 0 0 0 24 59 1 0 0 0 0 25 31 2 0 0 0 0 25 60 1 0 0 0 0 26 32 2 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 67625269 > 1 > 1 31 76 47 88 63 75 72 33 83 81 91 50 44 92 15 93 52 40 94 34 79 78 49 61 10 73 8 46 25 24 97 54 80 7 14 77 71 36 39 3 74 85 90 65 96 64 5 12 57 55 62 30 4 66 9 56 22 18 35 51 23 43 69 13 86 95 38 45 16 19 6 27 28 59 60 11 2 67 89 82 26 68 48 37 20 42 58 17 53 87 84 70 21 41 29 32 > 47 1 -0.18 10 0.3 12 0.3 13 0.55 14 -0.14 15 -0.14 18 0.27 2 -0.18 20 0.54 21 0.27 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.09 3 -0.56 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.68 5 -0.57 54 0.4 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 8 0.42 9 0.42 > 9.4 > 10 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 6 14 22 23 26 27 32 rings 6 15 24 25 30 31 33 rings 6 28 34 35 36 37 38 rings 6 6 8 9 10 11 12 rings 6 7 13 16 17 18 19 rings > 38 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0407E13500000001 > 128.3693 > 50.755 > 10675989 125 18199749304989919960 10721379 63 18342741831510883544 11115154 58 18196099846072537673 11578080 2 18117537571061706940 11763715 3 17839487512962941618 12058002 1 17603588521331462857 12422481 6 17387662072982755365 12788726 201 17690857661392085538 131258 43 17772772489386039926 133893 2 17336406126645624098 13636023 20 17386567925473791634 13782708 43 18413390965284003455 14068700 675 18195259814989012286 15876981 60 17911259230041169188 17909252 39 17604435089381242479 17980427 26 18125983091367144644 19315092 285 18189338966432618758 21639891 77 17177670534691784682 23419403 2 17974813286764282474 23559900 14 17775280582218637035 25222932 49 17771332360913114063 3380486 77 17989208118754880499 3552219 110 18190744133560706602 376196 1 17198254861053032505 4058900 60 18194683897822774016 57527306 92 17775282799012514776 5895379 119 17240750767019354541 6669772 16 17986955348062054940 > 758.19 11.16 4.61 3.81 27.23 0.61 -3.33 3.45 -1.94 -7.95 2.56 -4.66 -2.98 0.41 > 1622.408 > 418.8 > 2 5 10 $$$$