69097385 -OEChem-05042417323D 45 46 0 1 0 0 0 0 0999 V2000 4.7125 -1.5036 1.0462 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -1.3289 -0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 0.7301 -2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -0.1572 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 1.1839 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -0.6212 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 1.1217 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 -0.6803 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 0.6518 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 -0.0546 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -1.3583 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.7566 -0.7434 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4430 -0.3633 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -0.3330 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 2.1605 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -2.4141 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 2.3336 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -1.4189 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -2.4444 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 3.7396 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 -0.9173 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 1.9752 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 1.4658 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -1.6147 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 0.0615 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 0.4382 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 2.1102 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 -0.9536 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 -1.4682 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 0.5541 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 1.4088 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 0.7039 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 0.2544 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 0.6595 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 2.9067 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 2.3911 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.4729 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -3.2150 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 1.6186 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 2.1328 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -3.2752 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 4.4871 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 3.8438 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 3.9601 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 1.4456 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 69097385 > 1 > 1 4 26 62 39 74 64 79 2 51 48 10 58 5 68 8 75 70 78 47 13 52 80 24 32 71 67 77 29 6 28 25 45 16 23 56 83 59 12 82 18 17 44 57 63 21 35 43 7 33 76 49 31 27 60 53 22 54 73 50 69 14 41 15 65 11 66 20 9 40 37 46 34 72 3 61 36 30 81 42 19 84 38 55 > 15 1 -0.11 10 0.28 11 0.08 12 0.42 13 -0.14 14 -0.15 16 -0.15 18 0.11 19 -0.15 2 -0.36 3 -0.68 37 0.15 38 0.15 41 0.15 45 0.4 > 7.2 > 7 1 1 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 3 donor 6 11 13 14 16 18 19 rings 6 4 5 6 7 8 9 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041E57A900000001 > 42.1487 > 35.521 > 11045977 3 18114184112252460459 11089746 13 18342730802504073213 11221954 11 17624692749715898880 11405975 8 17894912880585793923 12507557 5 18340481184333424643 12616971 3 18202559579985834439 13140716 1 18335131038115273554 13583140 156 18336540543597744775 13878862 14 18190438508077823605 14178342 30 17828476204727008442 14251764 30 14708861314108845752 14341114 176 17967818189003131558 146900 427 18341341050129759337 14848178 96 18270396234299331601 14849402 71 18337669827997105544 14955137 171 18339358553219090602 15238133 3 18268435637409866433 15295992 7 18336827597446797066 15475509 84 18048029675426217200 15848702 68 18271799142627633632 17868525 174 17898841349379083153 17980427 23 17416094340223355752 18186145 218 18201725097245479748 18785283 64 17967534597256137334 19050596 39 18333731299773132879 19752476 56 17846215622102885472 21033648 29 17676752198713432269 21065198 57 17823137826845530815 21065199 12 17822298946781293071 21065201 7 16226048830511382999 21401589 2 17769086092399972144 21503847 285 17988934374254825480 21864079 5 17917996074965315873 22122407 14 18200888275373450129 23558518 356 17764582518536695060 23559900 14 17749389218104220463 350125 39 18113901524820905758 474 4 18200586020431941513 49207404 50 18040720306987392083 5104073 3 18113625569109194859 5252454 2 18264207079088231524 5895379 119 16916799443813093256 633830 44 17917715729490839453 6442390 28 18116444823733226010 7808743 9 17828212321920869244 9777508 108 18117282672984175155 > 405.79 11.39 3.1 1.46 14.43 2.23 0.1 1.95 -2.11 -4.11 -1.58 -0.51 0.55 0.32 > 811.999 > 243.5 > 2 5 10 $$$$