70698655 -OEChem-04252416493D 58 62 0 0 0 0 0 0 0999 V2000 5.7143 2.3382 0.0684 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -1.8308 2.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -2.0505 -2.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -2.4266 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.4124 -0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -1.3234 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 3.2173 -0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 0.9476 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 0.5244 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 -0.4713 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -0.8459 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 2.0887 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 0.9668 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 0.0244 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.9835 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 2.7768 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 -1.3373 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 -1.7698 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 2.1462 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 -1.2813 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -1.1699 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3096 0.4960 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -2.3570 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -1.6542 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -1.7655 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 2.2098 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 2.1404 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 -1.9519 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 2.2671 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 2.1978 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 2.2611 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -1.5025 3.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -1.8317 -3.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -1.4619 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 2.0237 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 3.4057 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -2.8315 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -1.1153 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -0.9216 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3739 1.5877 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8274 0.1989 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8402 0.0884 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 -2.2023 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 -2.3085 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2851 -3.3756 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 2.2147 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 2.0907 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 2.3139 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 2.1902 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -1.7036 4.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -2.1423 3.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.4364 3.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -2.1105 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -0.7734 -3.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -2.4796 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 -1.9953 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -0.8368 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -0.8443 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 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 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 70698655 > 0.8 > 1 > 43 1 -0.11 10 0.45 11 0.18 12 0.17 13 -0.15 14 -0.14 15 0.09 16 0.04 17 -0.14 18 -0.15 19 0.05 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.11 32 0.28 33 0.28 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 6 -0.63 7 -0.57 8 -0.24 9 -0.02 > 5 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 5 7 16 cation 5 5 7 8 12 16 rings 6 15 20 21 24 25 28 rings 6 19 26 27 29 30 31 rings 6 5 6 8 9 10 11 rings 6 9 11 13 14 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C69F00000001 > 132.3432 > 55.958 > 1100329 8 17980767039071132857 11421498 54 15194469484822201764 11963148 33 18120086445194966651 12107698 1 18408884006253027634 12422481 6 18201986738052674243 12741549 16 17416113989540876714 12788726 201 18042689386811203131 13140716 1 18339360760921607329 14955137 171 17988641848912519244 15324884 4 17412728533003552870 15721738 202 18060425694377296520 16112460 7 18341346539414468731 17909252 39 18058470749839295046 20600515 1 17762882283219458296 20691752 17 17458352900894651512 20721686 56 18335423499327820010 20905425 154 18411420609590525300 21421861 104 18187072958170611113 23559900 14 18411976932425064155 25222932 49 18045215192490726691 3004659 81 18333730200535376331 3411729 13 18337951298377934512 350125 39 18410575063188638741 4093350 32 17989213642092917691 46194498 28 18131076995969106750 5104073 3 18410863183639975187 513532 50 18272098235480617046 57527293 21 17914301698700737130 59755656 215 18338520845306138108 6823239 73 18200035032189091230 > 673.1 13.49 3.76 2 20.21 1.13 -0.05 -2.17 -0.42 -3.12 0.22 -3.29 -1.83 0.3 > 1485.446 > 374.9 > 2 5 10 $$$$