60157293 -OEChem-05052421523D 73 76 0 1 0 0 0 0 0999 V2000 1.3455 -2.2208 1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -1.4369 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 3.9118 0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -0.2870 -1.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 2.0521 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 1.8070 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 1.9996 0.9334 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 0.9326 -1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -0.2655 1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5643 -2.0450 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -1.4681 1.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2140 -1.5729 1.8989 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2558 0.4880 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 0.6088 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -3.5505 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -1.9190 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 1.8741 1.1391 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3622 0.0108 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -3.9764 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 -2.9196 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 2.6826 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.6469 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.5920 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 1.8772 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 2.8231 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 1.5509 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 2.4721 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -1.8732 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 2.4820 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.5083 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 2.0395 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 1.7910 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 -0.9217 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2419 -1.3845 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4102 -2.8318 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -1.5455 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -1.6185 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -1.3306 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 0.6150 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -0.0775 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 2.4286 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -3.8016 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 -4.0827 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -2.2156 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -0.9085 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 0.5707 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 -4.9782 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -4.0035 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -2.4226 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -3.3603 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -3.2035 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -2.1619 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -3.3205 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 1.2468 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 2.8889 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 2.7153 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 3.8878 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 0.7721 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.0163 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -2.5169 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 -2.4535 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 2.7699 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 0.5940 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 1.1982 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 1.9156 -3.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4412 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 -1.0026 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 -1.5940 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5586 -1.2849 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8980 -0.7450 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 -2.9604 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4538 -3.1421 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -3.4992 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 58 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 23 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 29 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 60157293 > 1.2 > 15 21 62 43 16 12 35 34 6 74 26 22 52 1 49 33 53 77 48 60 39 61 8 69 73 13 45 11 5 72 56 27 70 24 4 40 75 58 55 76 66 23 18 47 30 20 2 14 41 63 46 38 51 71 57 9 65 19 10 7 29 31 68 3 44 50 42 78 37 67 25 59 28 54 32 64 17 36 > 30 1 -0.56 11 0.42 12 0.28 14 -0.03 17 0.06 18 -0.29 2 -0.43 21 0.57 22 0.66 24 0.06 25 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.01 4 -0.57 46 0.15 5 -0.28 58 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 7 -0.47 8 -0.73 9 0.2 > 13.2 > 11 1 1 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 10 15 16 19 20 rings 5 5 27 29 31 32 rings 6 1 9 11 12 14 18 rings 6 7 9 13 14 17 21 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395ED6D0000000F > 73.2181 > 55.845 > 10190108 129 17832735699888572867 11513181 2 17838912434427708126 11578080 2 17386306366518472894 117089 54 18272934891306508351 12156800 1 16127219292457928964 12422481 6 16558177199627403743 13009979 54 17775000134013112105 14068700 675 18122623851774685792 17909252 39 18201998837001979754 1813 80 18118958092987547402 20775438 99 18338221773732916671 21344244 246 18409731755709282390 22899556 105 18342469148321723887 57527295 17 18198927871309554836 70251023 43 18338796711044991315 > 675.11 12.37 4.89 2.06 24.04 0.97 -0.26 7.16 -7.62 -4.66 -0.14 -1.02 0.01 -1.62 > 1425.972 > 376.3 > 2 5 10 $$$$