5283154 -OEChem-05211322493D 55 54 0 1 0 0 0 0 0999 V2000 1.0780 -4.0299 1.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 2.3928 -2.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 2.3664 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 2.7068 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 2.4049 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 1.7196 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 3.4244 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 -1.5104 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -0.1780 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 2.0036 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 3.1468 2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -3.6773 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 -3.9286 0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2607 -1.3906 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 0.5154 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -2.3551 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 1.1334 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -0.2305 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -2.8888 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -0.2901 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -2.0802 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 1.8473 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -1.1018 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 3.7260 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 2.6840 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 2.4157 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 1.3962 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.7060 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 1.7900 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 3.4007 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 4.4354 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -1.8966 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -2.2022 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.3529 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 0.5030 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 2.9710 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 3.1926 3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 3.8892 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 2.1562 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -4.4492 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -3.8350 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -4.9005 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 -0.4852 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 0.6988 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 -0.1298 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -2.1899 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.4287 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -0.8429 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -0.7038 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -2.8117 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.3828 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -2.1666 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 -1.0338 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -4.7518 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 3.2541 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 54 1 0 0 0 0 2 22 1 0 0 0 0 2 55 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 5283154 > 1.6 > 1 56 73 65 38 69 2 18 53 68 80 67 89 5 59 32 31 91 39 12 24 44 85 90 71 72 70 28 43 84 30 87 66 21 26 95 86 78 57 13 17 4 16 8 60 25 82 15 83 20 46 47 50 9 27 29 76 49 19 11 62 93 55 92 88 77 51 79 34 63 61 54 6 36 37 33 14 23 64 94 35 52 22 40 48 74 7 75 42 10 58 81 41 3 45 > 28 1 -0.68 10 -0.29 12 0.14 13 0.42 14 -0.29 15 0.06 16 -0.29 17 -0.29 18 0.28 19 -0.29 2 -0.65 20 -0.29 21 -0.15 22 0.66 23 -0.15 3 -0.57 36 0.15 43 0.15 46 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 6 0.14 8 0.14 > 14 > 8 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 22 anion 4 8 9 14 15 hydrophobe 5 4 5 6 7 10 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 00509D5200000001 > 14.1817 > 40.654 > 12100795 323 17405136817072073336 12156800 1 14321502478072841928 13402501 40 18269557315342537077 13615921 28 17764575534993893950 14123250 116 17982745077563232637 14251764 3 18338228379217992558 17921350 177 18122889078974635464 19026451 147 17767095650252187223 20764821 26 18269292170185024744 21315764 21 17031915905896199885 35225 105 17101947426373619382 3524813 1 18338520870780412734 508706 21 18194395812975342366 5283178 26 18124884718116620537 > 455.72 6.82 5.94 2.39 5.28 0.59 0.43 -1.06 1.11 -2.9 -2.09 -0.96 -1.74 3.01 > 862.662 > 279 > 2 5 10 $$$$