13457798 -OEChem-04242401003D 77 80 0 0 0 0 0 0 0999 V2000 -2.5706 2.9214 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 2.0566 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 0.2830 0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 0.2903 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 -0.0866 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 -0.5970 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 1.6776 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 0.4589 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 -1.9276 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 2.1984 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 0.0653 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 -2.8545 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 2.1335 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -1.0997 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 0.2175 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 -1.8639 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -0.9924 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 0.6343 -3.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -4.1947 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 -1.5389 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.3527 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 1.4172 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -1.1389 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -3.3266 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 1.7700 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 2.5434 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 1.2740 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 -0.0525 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -1.5904 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -1.9129 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 1.5191 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 2.4079 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.9058 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 2.7946 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -2.0162 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -2.3385 -2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -2.3901 -1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 0.2698 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 -1.1740 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5791 -0.7591 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 -0.1633 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 2.3304 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 1.7941 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 0.0893 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 1.5508 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -1.7461 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -2.4427 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 3.2468 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 1.6727 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 0.4303 -3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 -1.0263 -3.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 -3.0233 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 -2.3839 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 1.0851 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 2.5549 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 0.2979 -3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 0.3133 -4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 1.7289 -3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 -4.0652 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -4.8399 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9658 -4.7087 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 2.3837 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 -2.1211 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -3.8366 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.5976 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -3.7153 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0985 2.1195 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8272 -0.1416 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 -1.3294 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -1.8783 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 1.0444 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 2.6061 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 1.7206 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 3.2931 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 -2.0630 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.6296 -3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -2.7256 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 21 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 9 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 10 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 11 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 12 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 13 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 18 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 19 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 22 62 1 0 0 0 0 23 28 2 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 35 1 0 0 0 0 29 69 1 0 0 0 0 30 36 2 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 32 34 2 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 M END > 13457798 > 1.4 > 1 56 47 24 53 6 25 50 48 43 3 13 19 15 40 52 46 22 60 44 63 23 32 65 11 62 51 37 31 41 28 49 20 16 34 64 59 5 18 55 35 8 58 33 14 10 26 29 27 45 4 42 39 30 21 7 12 57 9 38 2 17 61 54 36 > 43 1 -0.36 13 0.28 14 -0.05 15 -0.24 16 -0.18 17 -0.2 2 -0.57 20 0.05 21 0.57 22 -0.18 23 -0.11 24 0.18 25 0.09 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 0.33 5 0.27 6 0.27 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 > 14 > 10 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 14 15 16 17 rings 6 20 29 30 35 36 37 rings 6 25 26 31 32 33 34 rings 6 4 17 22 23 27 28 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00CD598600000001 > 89.2428 > 50.847 > 10169797 241 18126865999177712608 10939801 23 18197784508266056072 11578080 2 14129351663685540852 12422481 6 18057885749144194759 12788726 201 17488155215463506036 13782708 43 16298098787865246658 14040221 299 18333735710895028531 14068700 675 14418147188080959197 14394314 77 18059852844783617321 14840074 17 18060131046488137893 15484559 13 16109506902415415029 15968369 153 18060144257728503265 19319366 153 17328035768120518445 20511986 3 18128528276408184201 21796203 349 17986970728434946793 439807 62 17968949720603954899 469060 322 17676492717699514174 581034 39 17131256979134269639 > 739.74 14.96 4.18 2.99 4.86 1.67 2.27 4.18 -11.46 -3.48 -1.62 -3.6 0.91 1.62 > 1571.468 > 415 > 2 5 10 $$$$