24790395 -OEChem-05132414023D 54 58 0 1 0 0 0 0 0999 V2000 -4.9652 -3.6355 1.0140 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 2.5609 1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 2.6967 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 1.0822 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -1.4383 -1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.5788 -1.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 1.7876 1.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 0.4990 -0.5046 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.9644 -1.0497 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0391 2.4830 -0.4303 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1608 1.6236 -1.0753 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4654 0.3156 -1.5617 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2378 2.2778 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 1.7879 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 1.4706 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 2.6905 -2.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -0.2662 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -0.9739 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 1.5989 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 0.0184 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 -1.4609 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -1.6758 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 0.2217 3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -2.6496 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -2.8644 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4778 -1.3343 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 0.9026 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 -3.3514 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 -1.8026 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 0.4343 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -4.6231 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 -0.9184 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 3.5512 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 2.1556 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 0.2603 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 2.6523 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 3.7432 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 2.2480 -2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 2.3592 3.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 1.7384 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -0.9236 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -1.3046 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 0.0319 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -0.5548 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 0.1252 4.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.0139 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -3.4008 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -2.0361 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 1.9553 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 1.1213 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 -4.4122 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -5.1585 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -5.2967 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7769 -1.2673 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 24790395 > 0.8 > 1 9 5 3 10 2 7 4 6 8 > 38 1 -0.11 10 0.06 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.11 3 -0.57 30 -0.15 31 0.14 32 -0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.36 > 3.6 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 8 9 14 17 rings 5 6 9 10 11 12 rings 5 7 10 11 13 15 rings 6 18 21 22 24 25 28 rings 6 20 26 27 29 30 32 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A457B00000001 > 105.6251 > 51.449 > 11578080 2 17970057851687937684 11796584 16 17458626770159066227 12293681 25 18043504180334744357 12422481 6 18197472152300102346 13140716 1 17981601872943335581 13533116 47 18341617027754429363 13583140 156 18130507560984151253 13631057 29 18119823413187334766 14178342 30 17982162632658576071 14790565 3 17976551824706400036 15163728 17 11166783616984783290 15420108 30 17559941281526737934 15475509 84 17986118409270781865 15664445 248 17676777547220406364 17349148 13 17898849308628676811 1813 80 17313107466805788365 20028762 73 17836370723705390487 20691752 17 17677064438034604681 20775530 9 18264488386434772499 21033648 29 17775287209748742625 21421861 104 18335420162085346921 21860390 5 8502385394649806922 23559900 14 18335424552095739965 5104073 3 18201174200083562979 5265222 85 17978518855894288948 6823239 73 18408608045502882026 7288768 16 16696642246403579424 > 626.07 9.81 4.73 2.05 14.85 4.25 0.96 6.76 3.16 -2.69 0.39 -2.14 -0.9 1.71 > 1378.298 > 346.4 > 2 5 10 $$$$