4525432 -OEChem-04182409303D 56 59 0 0 0 0 0 0 0999 V2000 1.2952 -0.1636 -2.8628 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -2.1349 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 2.2213 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -0.8305 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 0.9410 -1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.4639 2.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 1.9750 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 1.7873 1.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 1.3416 -1.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 0.2636 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -0.6915 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -1.8160 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 0.0081 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 1.1014 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 0.8102 1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 -1.4913 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -3.1095 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 0.3354 3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -2.4538 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.4978 -2.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -4.0721 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 1.5887 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 1.4241 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -3.7442 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 1.6766 1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 1.7295 -1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.0161 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 1.0789 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 1.9337 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 0.9965 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 0.4123 2.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 -3.1679 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -0.4941 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -3.3770 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -1.3330 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -2.1726 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 0.9072 3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 0.4757 3.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 -0.7208 3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.5986 -3.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 2.2562 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 -5.0766 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -4.5397 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6994 1.8631 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 2.5413 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 2.4124 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 0.7401 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 0.9514 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 2.2838 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 0.5957 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 0.2225 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6757 0.5143 3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 -0.4650 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -3.4998 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -3.9989 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 -2.7385 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 32 1 0 0 0 0 3 26 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 43 1 0 0 0 0 25 31 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 4525432 > 1 > 1 52 33 53 7 90 6 47 88 42 11 2 76 23 22 46 29 19 86 51 48 31 54 78 40 58 14 5 82 4 80 3 64 92 62 17 36 85 20 9 69 89 63 38 10 15 84 77 70 32 50 72 26 67 81 45 91 8 55 87 35 12 30 24 65 13 56 21 49 61 73 41 79 34 57 28 25 83 27 74 44 71 68 59 37 18 60 16 66 75 43 39 > 42 1 -0.37 10 0.03 11 0.2 12 0.1 13 0.64 14 0.65 15 0.37 16 -0.15 17 -0.15 18 0.06 19 0.08 2 -0.36 20 0.29 21 -0.15 22 -0.14 23 0.12 24 -0.15 25 0.14 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 0.28 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.25 42 0.15 43 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.66 50 0.15 6 -0.9 7 -0.45 8 -0.45 9 -0.55 > 8 > 13 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 6 cation 1 6 donor 1 8 acceptor 1 9 donor 3 4 5 13 cation 3 5 7 14 cation 5 7 8 10 14 15 rings 6 12 16 17 19 21 24 rings 6 22 23 27 28 29 30 rings 6 4 5 10 11 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00450D7800000001 > 132.7991 > 66.249 > 11070050 100 18201441333225267330 11112241 14 17917988378536896049 11115154 58 17339529981389831607 11479125 193 15553021437414441835 11513181 2 18201999932288109127 11578080 2 17917169263274058766 12035758 1 18194390092828470906 12166972 35 13407089062914324057 12422481 6 18114456773486586363 12633257 1 18337098047274516164 12655364 74 16477385428806401568 12788726 201 17832722526790813351 131258 38 15792308118750038256 13140716 1 18336546010548202982 13726171 33 18053961816106253256 13965767 371 18189052010365215354 14068700 675 17835212903659165447 14289585 56 14187367467127668632 14341114 328 17917138429877978781 14395042 24 18120108419281576739 144659 39 18113898243529214833 14840074 17 17967256407444495140 14863182 85 18189919542287894269 15297060 5 18198087870073872982 15324884 4 17682120976800822167 16067690 210 16414375376813419313 18603816 31 12039338268398727184 19438510 23 17060614495015144912 1979834 28 18190478081790209693 20764821 26 18268713990404509841 21033648 29 18131072683848302154 21315764 371 18201447952339588789 21344244 78 17616246326707752458 22149856 69 18196119702375871251 23559900 14 17682983002469912237 244849 19 17560533871281519126 27425 322 17059511617035049969 3052486 1 18262245533185132150 392239 28 18411690006660419673 427121 178 18271815574961193636 469060 322 16806706534498458596 484985 159 13337791136051779176 6287921 2 18123480375822980071 7064713 232 18409730655649210181 > 620.77 11.23 4.03 2.77 4.35 5.09 0.15 -8.53 9.79 1.64 -0.3 -1.12 -1.36 0.1 > 1331.053 > 345.6 > 2 5 10 $$$$