54680085 -OEChem-04242417273D 58 62 0 1 0 0 0 0 0999 V2000 8.0984 -0.6622 -1.0850 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 4.1407 0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -1.5921 2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.4015 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -0.3031 2.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 0.6986 0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6589 2.0628 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 2.7314 0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0141 -0.2705 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 0.1025 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 2.2397 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -0.7377 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -0.7057 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -1.2821 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 0.9399 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -1.6731 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 1.7167 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 2.3086 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -2.0733 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 1.3313 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -1.8295 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 0.3926 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 1.2625 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 1.8545 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -2.1910 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 -0.9921 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 -2.9604 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 0.8604 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -3.0810 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -3.4650 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.1744 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 1.4410 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 -0.6282 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 0.9873 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -0.0473 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 0.8962 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 2.0345 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 2.7640 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 2.5992 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -1.9776 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 2.0209 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.6662 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 2.7176 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 4.4774 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 0.8911 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 1.9011 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 -2.9075 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9126 1.0440 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -1.9128 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1650 -1.4182 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -3.2559 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 0.1425 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -3.4726 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.1546 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -0.6767 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 2.2691 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -1.4400 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 1.4546 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 8 1 0 0 0 0 2 44 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 52 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 22 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 27 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 M END > 54680085 > 0.8 > 1 18 12 87 23 103 61 92 57 42 71 22 44 104 90 53 49 79 74 98 8 63 50 51 85 96 82 77 41 100 97 86 88 20 29 94 40 3 65 68 19 99 72 62 46 78 101 27 70 7 30 67 73 26 36 24 54 4 32 37 33 11 55 76 69 47 48 10 15 35 56 34 81 39 17 28 16 93 25 66 45 13 80 60 59 9 31 6 43 38 58 95 83 64 91 75 52 21 89 2 14 84 102 5 > 51 1 -0.11 10 -0.14 11 -0.14 12 0.05 13 0.71 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.68 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.23 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.11 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.45 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.28 8 0.42 9 -0.12 > 6 > 10 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 6 10 14 15 21 22 26 rings 6 11 17 18 20 23 24 rings 6 16 19 25 27 29 30 rings 6 28 31 32 33 34 35 rings 6 3 9 12 13 16 19 rings > 35 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 03425A1500000001 > 119.6892 > 50.774 > 10483366 6 18342452660469658407 107951 10 17022904587814872634 10930396 42 18124285403408892952 11007060 377 18271814574608704384 11513181 2 18055924186357470342 11578080 2 17460579330747574221 11607047 403 14900540593364943431 11828532 37 15840128126369581239 12011746 2 18187362146808189174 12788726 201 18409167684432430072 13782708 43 17131832092265916972 13811026 1 18131346432595714814 14020679 6 9655567526393668293 14068700 675 18343582949580558220 14931854 50 18409732833608936902 15183329 4 17967809448902946572 17492 54 18409445890548241819 20028762 73 18059853991354652078 20691752 17 17461449022543228249 20721686 146 14201941407955285703 20721686 56 18263934250661844170 20775438 99 17263259131280564799 20905425 154 18271525278211398933 23559900 14 18339641269183055984 3027735 51 18341058419437730296 3383291 50 18410855495179594570 4058900 60 17313382284123903427 463206 1 18270111452630014423 484989 97 18044661034319471075 5265222 85 18340503231213282572 57527358 35 15195025850506252544 57527585 103 17751954426092383843 59755656 215 18412257333412037863 6009941 240 16732988660970587488 6138700 20 18411138039217468422 6669772 16 17771043171415237960 > 702.75 14.45 3.59 1.93 10.61 0.09 -0.69 1.62 10.09 -0.1 -0.61 -1.12 0.38 -0.9 > 1549.467 > 386 > 2 5 10 $$$$