@MOLECULE DB07224 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6871 0.0997 -0.5802 O.2 1 noname -0.2423 2 C1 -1.5632 0.6406 -0.4980 C.2 1 noname 0.1567 3 O2 -1.0910 1.3757 -1.5272 O.3 1 noname -0.1981 4 C2 -0.7612 0.4775 0.7110 C.3 1 noname 0.1786 5 C3 -1.4736 1.0620 -2.8582 C.3 1 noname 0.0537 6 O3 0.4711 -0.1462 0.3810 O.3 1 noname -0.3485 7 C4 0.5456 1.2598 0.5656 C.3 1 noname 0.1675 8 C5 -0.8040 2.0403 -3.8254 C.3 1 noname -0.0409 9 C6 1.0897 1.5487 1.8892 C.2 1 noname 0.0567 10 O4 2.1607 2.1837 1.9997 O.2 1 noname -0.2849 11 N1 0.4411 1.1331 2.9856 N.3 1 noname -0.0614 12 C7 0.9666 1.4121 4.2639 C.3 1 noname 0.0903 13 C8 2.3542 0.7807 4.3938 C.2 1 noname 0.0497 14 C9 0.0823 0.8581 5.2851 C.3 1 noname -0.0201 15 O5 3.3501 1.5015 4.6198 O.2 1 noname -0.2899 16 N2 2.5018 -0.5449 4.2654 N.3 1 noname -0.0657 17 C10 -1.3053 1.4895 5.1552 C.3 1 noname -0.0516 18 C11 0.6525 1.1609 6.6722 C.3 1 noname -0.0605 19 C12 3.7805 -1.1268 4.3851 C.3 1 noname 0.0971 20 C13 -2.2319 0.9090 6.2254 C.3 1 noname -0.0650 21 C14 4.7072 -0.5463 3.3149 C.2 1 noname 0.1439 22 C15 3.6763 -2.5721 4.2066 C.3 1 noname -0.0397 23 O6 5.7455 0.0633 3.6510 O.2 1 noname -0.2495 24 O7 4.4035 -0.6924 2.0077 O.3 1 noname -0.2139 25 H1 -1.5369 0.3338 1.4632 H 1 noname 0.0747 26 H2 -1.0699 0.0678 -3.0501 H 1 noname 0.0570 27 H3 -2.5498 1.2304 -2.8988 H 1 noname 0.0570 28 H4 0.9194 2.1079 -0.0080 H 1 noname 0.0735 29 H5 -0.2781 2.8087 -3.2588 H 1 noname 0.0254 30 H6 -0.0940 1.5019 -4.4532 H 1 noname 0.0254 31 H7 -1.5629 2.5072 -4.4532 H 1 noname 0.0254 32 H8 -0.4206 0.6233 2.8521 H 1 noname 0.1319 33 H9 0.9830 2.4978 4.3583 H 1 noname 0.0569 34 H10 0.0340 -0.2174 5.1146 H 1 noname 0.0321 35 H11 1.6717 -1.0908 4.0833 H 1 noname 0.1319 36 H12 -1.1907 2.5499 5.3798 H 1 noname 0.0267 37 H13 -1.7042 1.1767 4.1903 H 1 noname 0.0267 38 H14 0.8653 0.2254 7.1897 H 1 noname 0.0234 39 H15 1.5724 1.7364 6.5692 H 1 noname 0.0234 40 H16 -0.0738 1.7364 7.2460 H 1 noname 0.0234 41 H17 4.1190 -0.9169 5.3998 H 1 noname 0.0575 42 H18 -1.8428 1.1527 7.2140 H 1 noname 0.0230 43 H19 -3.2290 1.3345 6.1123 H 1 noname 0.0230 44 H20 -2.2841 -0.1739 6.1123 H 1 noname 0.0230 45 H21 3.6413 -3.0570 5.1821 H 1 noname 0.0252 46 H22 2.7672 -2.8050 3.6522 H 1 noname 0.0252 47 H23 4.5425 -2.9331 3.6522 H 1 noname 0.0252 48 H24 4.3537 -1.6268 1.7932 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 9 10 2 11 9 11 1 12 12 11 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 19 16 1 20 17 20 1 21 19 21 1 22 19 22 1 23 21 23 2 24 21 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 7 28 1 29 8 29 1 30 8 30 1 31 8 31 1 32 11 32 1 33 12 33 1 34 14 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 24 48 1 @SUBSTRUCTURE 1 noname 1