@MOLECULE DB07011 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.4494 -3.7733 16.7080 O.3 1 noname -0.2450 2 C1 3.3428 -3.0233 16.6516 C.2 1 noname 0.0326 3 C2 5.1669 -3.0640 17.7279 C.3 1 noname 0.1587 4 C3 3.4722 -1.7978 17.3242 C.2 1 noname 0.0307 5 C4 2.1709 -3.3461 15.9473 C.2 1 noname -0.0102 6 O2 4.6931 -1.7114 17.8760 O.3 1 noname -0.2453 7 C5 2.4585 -0.7986 17.3590 C.2 1 noname -0.0161 8 C6 1.1887 -2.3194 15.8969 C.2 1 noname -0.0481 9 C7 1.2861 -1.0831 16.6077 C.2 1 noname -0.0523 10 C8 0.1258 -2.5282 14.9213 C.3 1 noname 0.0236 11 N1 0.4689 -2.0797 13.5542 N.3 1 noname -0.2964 12 C9 -0.8383 -2.3137 12.9062 C.3 1 noname 0.0255 13 C10 1.6499 -2.7633 12.9071 C.3 1 noname -0.0012 14 C11 -0.8132 -2.4994 11.3547 C.3 1 noname 0.0770 15 C12 1.3602 -3.9665 11.9692 C.3 1 noname -0.0379 16 O3 -0.7268 -1.2521 10.6007 O.3 1 noname -0.2760 17 C13 0.2846 -3.5339 10.9227 C.3 1 noname -0.0237 18 C14 -1.7124 -0.2756 10.6462 C.2 1 noname -0.0256 19 C15 -1.3594 0.9257 9.9449 C.2 1 noname -0.0293 20 C16 -2.9053 -0.3573 11.4460 C.2 1 noname -0.0293 21 C17 -2.1893 2.0717 10.0730 C.2 1 noname -0.0438 22 C18 -3.6996 0.7916 11.6212 C.2 1 noname -0.0438 23 C19 -3.3800 1.9838 10.9016 C.2 1 noname -0.0335 24 N2 -4.3378 2.9687 10.8733 N.3 1 noname -0.0286 25 C20 -4.1548 4.2904 11.0304 C.2 1 noname -0.0398 26 C21 -5.6179 2.7720 10.4705 C.2 1 noname -0.0621 27 N3 -5.2760 4.9224 10.6644 N.2 1 noname -0.2393 28 C22 -6.1971 4.0165 10.3108 C.2 1 noname 0.0112 29 H1 4.9430 -3.5718 18.6660 H 1 noname 0.0892 30 H2 6.1974 -2.9916 17.3799 H 1 noname 0.0892 31 H3 2.0343 -4.3193 15.4757 H 1 noname 0.0654 32 H4 2.5728 0.1259 17.9250 H 1 noname 0.0651 33 H5 0.4703 -0.3609 16.5770 H 1 noname 0.0626 34 H6 -0.0067 -3.6084 14.8606 H 1 noname 0.0481 35 H7 -0.6992 -1.8955 15.2487 H 1 noname 0.0481 36 H8 -1.1786 -3.2607 13.3252 H 1 noname 0.0457 37 H9 -1.3996 -1.3994 13.0988 H 1 noname 0.0457 38 H10 2.0927 -1.9965 12.2714 H 1 noname 0.0430 39 H11 2.2176 -3.1733 13.7424 H 1 noname 0.0430 40 H12 -1.8010 -2.8391 11.0432 H 1 noname 0.0622 41 H13 2.2795 -4.1671 11.4188 H 1 noname 0.0280 42 H14 0.9122 -4.7466 12.5846 H 1 noname 0.0280 43 H15 -0.2651 -4.4479 10.6980 H 1 noname 0.0294 44 H16 0.8496 -3.0309 10.1379 H 1 noname 0.0294 45 H17 -0.4677 0.9675 9.3195 H 1 noname 0.0650 46 H18 -3.2077 -1.2911 11.9200 H 1 noname 0.0650 47 H19 -1.9206 2.9904 9.5514 H 1 noname 0.0643 48 H20 -4.5491 0.7585 12.3034 H 1 noname 0.0643 49 H21 -3.2467 4.7708 11.3946 H 1 noname 0.1018 50 H22 -6.0893 1.8029 10.3072 H 1 noname 0.0812 51 H23 -7.2056 4.2441 9.9656 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 2 9 7 9 2 10 8 10 1 11 8 9 1 12 10 11 1 13 11 12 1 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 17 1 20 16 18 1 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 3 29 1 34 3 30 1 35 5 31 1 36 7 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 17 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 25 49 1 54 26 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1