44263518 -OEChem-05132412583D 54 57 0 1 0 0 0 0 0999 V2000 2.0878 4.0800 -2.8580 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 2.8633 2.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 1.6513 0.8549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -1.3953 1.7501 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -1.2356 3.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -2.5925 1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 -1.9846 -2.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -3.4045 -3.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -1.1002 0.9130 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7629 -1.7588 1.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5581 -1.0571 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8400 -3.2058 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -2.3684 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -3.3387 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -0.8853 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 0.2058 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -0.0108 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 0.4359 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 -1.4073 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 -2.6621 -2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.4049 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 0.1618 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -0.2003 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 1.2746 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 1.2347 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -0.6086 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 2.5597 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 1.3166 -2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 0.7124 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 0.8955 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 2.3704 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 2.5155 -2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 2.1810 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 3.3526 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 -1.8406 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -0.9711 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -3.8076 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -3.6830 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -4.2854 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 0.8389 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -2.4207 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 1.4496 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -0.7598 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -1.1898 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.4386 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -1.0300 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 3.4823 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 1.2638 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 0.7349 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 3.3668 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -2.1516 -3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 3.5540 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 4.2485 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 3.1723 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 25 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 7 20 1 0 0 0 0 7 51 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 19 26 2 0 0 0 0 19 41 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 22 28 2 0 0 0 0 22 43 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 24 31 2 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 0 0 0 0 30 33 2 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 33 34 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 44263518 > 0.8 > 1 3 15 11 22 6 14 20 10 13 18 8 4 16 7 21 12 5 17 19 9 2 > 47 1 -0.11 10 0.5 11 0.64 12 0.14 13 -0.12 14 -0.29 15 -0.14 16 -0.14 17 -0.01 18 -0.15 19 -0.15 2 -0.18 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.18 30 -0.15 31 -0.15 32 0.11 33 -0.14 34 0.14 39 0.15 4 1.45 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 -0.65 50 0.15 51 0.5 6 -0.65 7 -0.65 8 -0.57 9 -0.85 > 5.8 > 10 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 20 anion 6 15 18 19 25 26 29 rings 6 16 21 22 27 28 32 rings 6 17 23 24 30 31 33 rings 6 9 10 11 12 13 14 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A3685E00000001 > 86.325 > 50.819 > 10006869 2 17534320276539156192 11115154 58 17049041254997882359 11285246 1 10663236995093827409 11763715 3 17407106038661498870 12156800 1 17557430082868029101 12160290 23 17483980515446505031 12422481 6 18192699047722505914 12633257 1 18047460141329662067 12788726 201 17835811072344101927 15163728 17 17774452589653752737 16112460 7 16521604449686935044 17974551 9 17096666467672980256 17980427 23 18335137583756027021 20600515 1 16443923655997249450 21033648 29 18340479049814053864 21860390 5 18188779318828636575 229495 10 17904736930838143938 23419403 2 17475513876622894758 25222932 49 16269921561074357717 3493558 16 17196288517682260137 35225 105 17915744373487173674 513532 50 18122352268265705751 5895379 119 18189916235437713745 70251023 43 17106727862767286551 > 684.78 8.03 4.76 3.23 1.3 1.25 1.8 6.69 -4.92 0.24 2.65 -0.86 -0.37 -0.76 > 1444.649 > 392.8 > 2 5 10 $$$$