71305070 -OEChem-03292408393D 50 53 0 1 0 0 0 0 0999 V2000 -5.6463 1.0228 2.8160 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 -5.7703 -0.2012 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 0.4624 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 3.9389 -0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 2.3875 -1.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 1.0423 -1.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1327 0.0206 -0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5129 1.7016 -0.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7563 2.7921 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 1.0370 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -1.3972 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 1.4724 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 3.3391 -2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 0.5012 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 0.2084 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 1.8612 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -1.8444 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -2.2536 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 0.2042 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 1.8571 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -3.1479 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 -3.5571 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 0.9652 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.8643 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 1.0286 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -4.0043 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 0.0638 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -1.7657 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -1.3016 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.7785 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -0.0021 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 2.1103 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 2.4212 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 1.0984 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 2.9153 -3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 4.2902 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 3.5226 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 -0.4347 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 2.5099 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -1.1962 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -1.9161 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 -0.4466 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 2.5033 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -3.4805 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -4.2115 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 2.0265 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -1.2410 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 0.4250 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -2.8288 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -2.0035 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 71305070 > 0.8 > 1 4 8 3 5 7 2 6 > 42 1 -0.11 10 -0.14 11 -0.14 12 0.14 13 0.3 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.56 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 0.44 7 0.42 8 0.34 9 0.57 > 5 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 6 10 15 16 19 20 25 rings 6 11 17 18 21 22 26 rings 6 14 23 24 27 28 29 rings 6 3 5 6 7 8 9 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0440076E00000001 > 84.6241 > 40.598 > 1100329 8 18266453385881214455 11552529 35 18056745745197618418 11578080 2 17558260201093221944 11763715 3 14781268526414926932 12422481 6 18265625281710834537 12553582 1 18335132099415034772 12633257 1 18411983572275802632 12788726 201 17765726006229496447 13140716 1 18194673994055092996 13692114 37 18202015347780145743 14178342 30 18124583435099069152 15420108 30 18128250087360633231 15475509 84 17908710871167978083 15815584 197 18194129508355618037 16110190 28 18409730682004518056 16728300 4 17461422651243707834 17818456 19 18127137596062399567 19319366 153 16390989171890290495 1979834 28 18197803023864489089 20028762 73 18272373070855398983 20197701 30 18200305524850166483 20739085 24 18194424206993735721 20771845 38 18122889946268418522 21344244 78 17478605071749538283 21421861 104 17832152997016319126 22956985 138 17686354074508107603 3380486 145 17970606671230889044 345986 75 17692532634013055555 465052 167 17896057506265431601 5104073 3 18197755865709031626 57527295 17 17047371148717302095 57527358 35 15358278008256341047 58807428 26 18271815562192335995 6376802 137 17558532859045970255 7097593 13 18264210394892595900 79837 15 18272377468606452291 > 591.97 9.44 5.82 2.13 5.83 8.25 -0.44 -2.28 -9.64 -3.82 2.41 -1.23 -0.98 -1.87 > 1257.02 > 339.5 > 2 5 10 $$$$