@MOLECULE DB07124 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1331 -1.5729 2.6337 O.3 1 noname -0.2650 2 C1 -4.3882 -1.4589 3.2127 C.2 1 noname 0.0411 3 C2 -2.8584 -0.7520 1.4772 C.3 1 noname 0.0689 4 C3 -4.6582 -2.2100 4.3884 C.2 1 noname 0.0301 5 C4 -5.4643 -0.6541 2.7448 C.2 1 noname 0.0111 6 C5 -1.5303 -1.0241 0.8208 C.3 1 noname 0.0324 7 N1 -5.8849 -2.1373 5.0044 N.2 1 noname -0.2386 8 C6 -6.7351 -0.5390 3.3514 C.2 1 noname 0.0126 9 N2 -1.4304 -2.4469 0.4803 N.3 1 noname -0.3254 10 C7 -1.5366 -0.1333 -0.4294 C.3 1 noname -0.0082 11 C8 -6.9006 -1.3418 4.5259 C.2 1 noname 0.0056 12 C9 -7.6865 0.3407 2.8063 C.2 1 noname 0.0110 13 C10 -0.2369 -0.1895 -1.0261 C.2 1 noname 0.0019 14 N3 -8.7071 0.7231 3.5227 N.2 1 noname -0.2570 15 C11 -7.5716 0.8333 1.5083 C.2 1 noname 0.0176 16 C12 0.8422 0.5101 -0.7054 C.2 1 noname -0.0080 17 C13 0.1212 -1.0753 -1.9610 C.2 1 noname 0.0117 18 C14 -9.7924 1.5381 3.1170 C.3 1 noname 0.0845 19 C15 -8.5742 1.5685 1.0198 C.2 1 noname 0.0452 20 C16 1.8456 -0.0418 -1.4077 C.2 1 noname 0.0014 21 C17 1.0621 1.5319 0.1805 C.2 1 noname -0.0428 22 N4 1.3812 -0.9669 -2.1637 N.2 1 noname -0.2422 23 C18 -9.6890 1.7941 1.6958 C.2 1 noname 0.0727 24 C19 -8.7438 2.0680 -0.1776 C.2 1 noname 0.0611 25 C20 3.1250 0.3449 -1.2576 C.2 1 noname -0.0169 26 C21 2.3180 1.9828 0.3787 C.2 1 noname -0.0676 27 N5 -10.5357 2.2056 0.8509 N.2 1 noname -0.1634 28 N6 -9.9743 2.3944 -0.2360 N.2 1 noname -0.1715 29 C22 3.4876 1.4209 -0.3207 C.3 1 noname -0.0141 30 H1 -3.6243 -1.0254 0.7515 H 1 noname 0.0588 31 H2 -2.8108 0.2668 1.8618 H 1 noname 0.0588 32 H3 -3.9031 -2.8602 4.8302 H 1 noname 0.0867 33 H4 -5.2999 -0.0720 1.8381 H 1 noname 0.0658 34 H5 -0.6732 -0.8437 1.4696 H 1 noname 0.0490 35 H6 -2.2686 -2.9982 0.3630 H 1 noname 0.1187 36 H7 -0.5235 -2.8757 0.3630 H 1 noname 0.1187 37 H8 -2.2178 -0.5735 -1.1576 H 1 noname 0.0333 38 H9 -1.6733 0.9000 -0.1105 H 1 noname 0.0333 39 H10 -7.8397 -1.3476 5.0792 H 1 noname 0.0846 40 H11 -6.7021 0.6446 0.8785 H 1 noname 0.0652 41 H12 -0.5217 -1.7840 -2.4830 H 1 noname 0.0842 42 H13 -10.6964 0.9497 3.2740 H 1 noname 0.0583 43 H14 -9.6688 2.4936 3.6268 H 1 noname 0.0583 44 H15 0.2368 1.9868 0.7283 H 1 noname 0.0626 45 H16 -8.0055 2.1884 -0.9703 H 1 noname 0.0866 46 H17 3.8435 -0.1952 -1.8742 H 1 noname 0.0601 47 H18 2.3873 2.7969 1.1002 H 1 noname 0.0579 48 H19 4.1054 0.9563 0.4478 H 1 noname 0.0354 49 H20 3.8923 2.2285 -0.9307 H 1 noname 0.0354 @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 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 11 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 19 24 1 25 19 23 1 26 20 25 2 27 20 22 1 28 21 26 2 29 23 27 2 30 24 28 2 31 25 29 1 32 26 29 1 33 27 28 1 34 3 30 1 35 3 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 9 35 1 40 9 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 18 43 1 48 21 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 29 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1