@MOLECULE DB07425 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5564 0.1180 -4.2856 O.2 1 noname -0.2461 2 C1 -3.4036 0.2814 -3.0558 C.2 1 noname 0.1487 3 O2 -4.3008 -0.2356 -2.1896 O.3 1 noname -0.2113 4 C2 -2.2549 1.0314 -2.5563 C.3 1 noname 0.1389 5 O3 -1.4754 0.1968 -1.7124 O.3 1 noname -0.2685 6 C3 -0.4132 0.8903 -1.2505 C.2 1 noname -0.0079 7 C4 -0.5130 1.6045 -0.0621 C.2 1 noname -0.0448 8 C5 0.7802 0.8902 -1.9632 C.2 1 noname -0.0448 9 C6 0.5806 2.3185 0.4135 C.2 1 noname -0.0493 10 C7 1.8738 1.6043 -1.4875 C.2 1 noname -0.0493 11 C8 1.7740 2.3184 -0.2992 C.2 1 noname -0.0757 12 C9 0.4759 3.0686 1.6617 C.3 1 noname 0.0006 13 C10 3.1272 1.6042 -2.2361 C.3 1 noname 0.0006 14 C11 2.9227 3.0684 0.2004 C.3 1 noname 0.0325 15 C12 2.8870 4.4266 -0.3342 C.2 1 noname -0.0678 16 C13 3.8850 5.3331 0.0041 C.2 1 noname -0.0540 17 C14 1.8550 4.8131 -1.1814 C.2 1 noname -0.0589 18 C15 3.8509 6.6261 -0.5049 C.2 1 noname -0.0284 19 C16 1.8210 6.1061 -1.6903 C.2 1 noname -0.0344 20 C17 2.8190 7.0126 -1.3521 C.2 1 noname -0.0110 21 C18 4.8992 7.5783 -0.1496 C.3 1 noname 0.0207 22 O4 2.7859 8.2685 -1.8464 O.3 1 noname -0.2867 23 C19 6.0401 7.4829 -1.1645 C.3 1 noname -0.0586 24 C20 5.4311 7.2534 1.2477 C.3 1 noname -0.0586 25 H1 -4.0102 -0.0681 -1.2901 H 1 noname 0.2213 26 H2 -1.6269 1.2707 -3.4144 H 1 noname 0.0682 27 H3 -2.6410 1.8308 -1.9237 H 1 noname 0.0682 28 H4 -1.4488 1.6045 0.4968 H 1 noname 0.0653 29 H5 0.8584 0.3302 -2.8950 H 1 noname 0.0653 30 H6 0.4056 2.3736 2.4984 H 1 noname 0.0280 31 H7 1.3587 3.6961 1.7837 H 1 noname 0.0280 32 H8 -0.4150 3.6961 1.6348 H 1 noname 0.0280 33 H9 3.9661 1.6041 -1.5401 H 1 noname 0.0280 34 H10 3.1757 0.7142 -2.8636 H 1 noname 0.0280 35 H11 3.1758 2.4942 -2.8636 H 1 noname 0.0280 36 H12 2.7986 3.1519 1.2801 H 1 noname 0.0365 37 H13 3.8126 2.5918 -0.2107 H 1 noname 0.0365 38 H14 4.6942 5.0300 0.6684 H 1 noname 0.0629 39 H15 1.0724 4.1022 -1.4466 H 1 noname 0.0626 40 H16 1.0118 6.4092 -2.3547 H 1 noname 0.0650 41 H17 4.4477 8.5702 -0.1692 H 1 noname 0.0347 42 H18 2.7694 8.8974 -1.1213 H 1 noname 0.2182 43 H19 6.9904 7.4035 -0.6365 H 1 noname 0.0236 44 H20 5.8973 6.6018 -1.7900 H 1 noname 0.0236 45 H21 6.0455 8.3756 -1.7900 H 1 noname 0.0236 46 H22 5.4797 6.1720 1.3756 H 1 noname 0.0236 47 H23 6.4279 7.6783 1.3649 H 1 noname 0.0236 48 H24 4.7644 7.6783 1.9981 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 11 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 20 1 23 20 22 1 24 21 23 1 25 21 24 1 26 3 25 1 27 4 26 1 28 4 27 1 29 7 28 1 30 8 29 1 31 12 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 21 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 24 48 1 @SUBSTRUCTURE 1 noname 1