40490663 -OEChem-04252400533D 54 54 0 1 0 0 0 0 0999 V2000 -2.8657 -0.1005 -1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.8062 -3.0679 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7756 -0.7716 -3.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 1.3319 -1.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4270 0.4990 -0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5424 1.9450 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 0.2829 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 3.1307 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 -0.8144 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 3.5106 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 2.8021 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -2.0863 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 2.1899 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.4859 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -2.5715 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.8661 2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -2.4607 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 0.1303 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -2.8235 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 -3.3837 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -2.5346 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -1.1469 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -0.2868 -2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 1.8637 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 0.4722 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 1.1745 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 2.2949 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 0.1224 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 1.2073 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 3.7215 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -0.5505 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 4.3857 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 3.5492 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 2.0394 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 -2.8119 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 1.4685 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 2.9743 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.2046 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 0.7038 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -2.0333 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -3.6230 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 1.6482 3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.1637 3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -2.0689 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -0.6818 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 0.8098 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -0.3036 3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -2.7131 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -4.3784 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -3.5423 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 -2.4323 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -3.0782 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -0.5712 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -1.2551 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 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 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 40490663 > 1.6 > 1 32 36 46 71 49 63 87 33 3 65 2 60 6 79 68 28 59 88 23 44 80 61 84 77 57 38 52 7 58 53 21 41 27 67 8 72 25 54 74 45 70 73 13 26 15 76 42 24 75 22 43 5 29 40 85 66 14 35 18 20 51 50 30 86 55 9 56 10 12 48 11 78 16 31 81 83 39 19 47 34 62 82 37 17 64 4 69 > 26 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.9 20 0.14 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6A700000001 > 17.6129 > 35.577 > 12156800 1 18187093823601626666 13615921 28 16899867823954812822 14251764 3 18201708557890886338 15403338 16 16318352131251868874 19777482 4 16901549505034488626 20397935 3 17834680396449209472 23419403 2 17701007506488834830 35225 105 17972849691977491636 3524813 1 17547621313471534222 5283178 26 18127978709372137568 > 455.72 5.79 4.64 3.5 1.72 0.02 2.07 -0.85 -3.6 -0.16 -0.53 3.13 0.85 2.72 > 872.626 > 277.3 > 2 5 10 $$$$