56642833 -OEChem-05052401333D 55 57 0 1 0 0 0 0 0999 V2000 -2.2629 3.1028 0.2083 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 0.5605 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 0.1779 -1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 -0.6664 2.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 -1.0617 -2.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 -1.8769 -1.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -1.3164 -0.6644 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -1.8370 -2.2247 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5221 -0.9628 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 -2.1419 -3.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -1.0503 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 -1.6335 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6803 -0.1925 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 -0.4082 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -1.7581 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 1.5052 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 2.4632 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 -1.5337 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 -0.0927 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -0.7633 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.0345 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -2.7345 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -2.1746 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 2.3563 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 3.4614 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -1.0109 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 -2.3609 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 3.2474 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 4.3526 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 4.2456 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 0.1379 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 -2.8090 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 -0.5022 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 -2.7422 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 -2.6940 -4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -1.2217 -4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -2.2418 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 0.3356 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 2.0752 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 0.9769 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -2.0569 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 0.5226 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -2.8896 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 1.0103 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 -3.7906 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -3.2638 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 1.5749 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 3.5533 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 -0.7203 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 -3.1210 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 5.1296 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 4.9478 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 0.1026 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4582 -0.2667 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 1.1871 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 43 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 56642833 > 1.4 > 1 68 41 99 97 90 35 10 111 8 109 20 84 52 49 93 27 115 75 45 112 89 102 110 5 43 3 33 116 14 62 46 98 69 40 38 92 70 7 54 55 113 91 81 106 66 94 23 74 42 56 12 114 104 17 117 64 50 79 15 105 60 73 24 80 6 65 83 119 21 19 67 95 78 118 100 39 51 11 25 71 47 87 2 32 37 59 30 44 86 29 103 22 88 31 26 63 9 108 96 48 58 72 85 13 36 107 101 18 4 53 57 16 28 77 76 34 82 61 > 45 1 -0.11 11 0.57 12 -0.15 13 -0.15 14 0.08 15 0.09 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.57 30 -0.15 31 0.28 33 0.4 37 0.15 38 0.15 4 -0.36 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.06 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 6 -0.37 7 -0.51 8 0.43 9 0.1 > 10 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 14 15 21 22 26 27 rings 6 17 24 25 28 29 30 rings 6 9 12 13 18 19 20 rings > 31 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 03604D1100000001 > 105.2465 > 55.839 > 10190108 129 18341623560331472234 10688039 33 18262227833941585100 11135609 12 18260831483865138761 11135926 11 18045498866438081732 11297750 10 17194630462969831439 11399939 17 17319878431240382523 11828532 37 17677349332702095979 12107698 1 18410292506671057889 12422481 6 18059295357410599112 12633257 1 18337674217084345411 13782708 43 17167856495560256947 13965767 371 17775287179024172534 14840074 17 18202285822426934032 14950920 106 18335708299105460379 15721738 202 17386017169528174526 16993438 75 17977364067425282725 19319366 153 17618232049445548965 20739085 24 18341045319966714892 2132832 1 17056649780951010767 21421861 104 18341056315004482204 21796203 349 18267323056523988200 392239 28 18407762547268964507 44802255 64 12247098893121546994 513202 73 18124591986353075274 6009941 240 17604981521001050453 7064713 232 17203330017974618595 > 611.36 13.48 4.94 2.59 1.15 6.83 0.85 -9.5 -12.59 -3.25 1.61 3.95 -1.92 -1.49 > 1288.306 > 349.8 > 2 5 10 $$$$