2450 -OEChem-03282421013D 15 14 0 0 0 0 0 0 0999 V2000 0.4050 1.3855 1.6974 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -2.2559 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 0.4205 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 -0.3082 0.3605 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4506 1.1254 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 0.3338 -0.2208 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2008 0.1156 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -1.3157 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 0.4991 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 -1.5592 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.4735 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -0.1691 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 1.5226 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.2108 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.0129 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > 2450 > 0.6 > 1 14 9 18 11 4 13 7 12 16 2 10 17 5 6 3 15 8 > 11 1 -0.23 14 0.4 15 0.4 2 -0.68 3 -0.68 4 -0.52 5 -0.52 6 0.8 7 0.47 8 0.28 9 0.28 > 3 > 8 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 anion 1 5 acceptor > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000099200000001 > 20.091 > 40.68 > 12423570 1 8205467012501135977 137420 1 8335577205836669336 16714656 1 18042976551859970671 21040471 1 18334848463336239002 24536 1 17678996254447744741 29004967 10 16988578925696156332 5084963 1 18187092762338528992 5943 1 8229558467754413640 68250623 7 16621855337728903491 > 162.7 2.13 1.78 1.34 0.1 0.51 -0.01 -0.24 0.61 0.09 -0.72 0.09 -0.44 0.34 > 292.772 > 107.1 > 2 5 10 $$$$