55632440 -OEChem-04252406293D 57 59 0 0 0 0 0 0 0999 V2000 -5.0010 -0.0678 1.6632 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 -0.8162 2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 0.5774 2.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -0.8830 0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -2.7013 -1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 2.2488 0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 1.0840 0.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -0.7709 -0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 0.3009 -0.5033 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 1.8245 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 0.6047 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 3.0327 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 1.7952 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 2.6184 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -1.1319 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 -2.2465 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -1.8492 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -2.7125 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3175 -0.0385 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 1.2719 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 -1.8166 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2395 -0.2064 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7809 -0.0733 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 1.3494 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -0.4992 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 0.0345 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -1.3317 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 0.6003 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.0649 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 0.8671 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 2.1760 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 1.1728 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -0.0921 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 0.0888 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 3.5583 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 3.7372 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6590 2.4347 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8426 1.4443 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4757 3.5083 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 2.0289 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3755 -2.6729 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -3.5715 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8139 -0.8957 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1451 2.1299 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7048 1.3984 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7080 0.6369 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7540 -1.1210 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 -0.2837 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3535 0.7457 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2551 -1.0173 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8529 0.0191 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -0.1119 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -0.3432 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -2.1998 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 1.2559 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -1.7216 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 1.7345 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 21 2 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 55632440 > 1 > 2 20 88 37 74 84 89 32 80 46 15 55 85 65 33 40 51 78 42 17 11 24 73 52 61 1 69 21 79 9 22 66 58 45 92 63 19 36 68 26 38 43 4 44 23 86 59 10 64 14 25 71 18 27 53 12 81 8 49 54 50 16 82 29 60 39 30 90 31 72 48 47 75 87 70 34 77 35 57 76 62 56 91 67 83 13 28 3 5 7 41 6 > 32 1 1.5 10 0.36 11 0.36 15 0.08 16 -0.15 17 0.05 18 -0.15 2 -0.65 20 0.06 21 0.71 24 0.57 25 0.12 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.28 41 0.15 42 0.15 5 -0.57 52 0.37 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.85 8 -0.55 9 -0.55 > 10.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 19 22 23 hydrophobe 5 4 15 16 17 18 rings 6 25 26 27 28 29 30 rings 6 7 10 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0350E23800000002 > 56.3921 > 55.842 > 10 15 18333734619571446899 100830 39 18409448072502677213 10554248 39 17203337676238736278 10577160 183 17418368074366976926 10580692 12 18409728457285402534 10666366 153 18272095972982580542 10930396 42 17894925044766698241 11135926 11 17846225440155277314 11273773 118 18260827102871188102 11374522 184 18412258433968176933 11477941 20 15410894038061231441 117089 54 12245953193595955781 11973863 73 17967801723285286762 12104220 1 17918280835233598177 12664476 115 18202003265672346731 13911987 19 18059570257884168557 14950920 106 16009608987299388093 15183329 4 18202566176897215618 15289351 153 17775004549772534138 15461852 350 18131626820370674199 18927931 339 11241967101342901891 20105231 36 13262395541108505232 20501277 279 18411983551887779673 21033648 144 18272938198399053991 21150785 3 13686296885703657164 21196832 93 10231747916581108044 21756936 100 17967533484844114955 22288116 15 14692566650015122845 2260408 40 16660642913023808554 3388396 114 17702940328146609041 4169191 19 18131074805467323794 437795 83 18130787802958075801 4918590 3 12247393574890792274 4938544 92 17894631465970629839 5372103 7 17605818237525787861 54039377 194 10735868500500520933 6086070 43 17346023563428066938 636775 8 9583514352330611960 9981440 41 17750242409880255571 999808 66 8070028873997375833 > 576.95 27.19 2.83 1.55 46.41 0.3 0.71 13.51 2.36 -5.24 -1.24 -2.19 0.07 2.25 > 1195.169 > 329.6 > 2 5 10 $$$$