@MOLECULE DB04049 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.2727 3.7714 -1.3913 O.2 1 noname -0.2732 2 C1 0.8144 4.3566 -0.4286 C.2 1 noname 0.1381 3 N1 1.4655 3.6494 0.5049 N.3 1 noname -0.1071 4 C2 0.7376 5.8106 -0.3215 C.3 1 noname 0.0468 5 C3 1.5360 2.3149 0.4065 C.2 1 noname 0.0535 6 C4 -0.0185 6.3427 -1.4514 C.2 1 noname -0.0632 7 N2 1.5286 1.7306 -0.7994 N.2 1 noname -0.2144 8 C5 1.6167 1.5366 1.5554 C.2 1 noname 0.0586 9 C6 -0.2252 7.7124 -1.5661 C.2 1 noname -0.0457 10 C7 -0.5318 5.4795 -2.4124 C.2 1 noname -0.0457 11 C8 1.5991 0.3961 -0.8978 C.2 1 noname 0.0296 12 N3 1.6871 0.2021 1.4570 N.2 1 noname -0.2311 13 C9 1.6247 2.1731 2.8693 C.3 1 noname 0.0735 14 C10 -0.9451 8.2190 -2.6419 C.2 1 noname -0.0307 15 C11 -1.2517 5.9860 -3.4881 C.2 1 noname -0.0307 16 C12 1.6798 -0.3822 0.2511 C.2 1 noname 0.0410 17 C13 0.2537 2.3095 3.3523 C.2 1 noname -0.0533 18 C14 -1.4584 7.3557 -3.6029 C.2 1 noname -0.0017 19 C15 1.7529 -1.7665 0.1490 C.2 1 noname -0.0411 20 C16 -0.2622 3.5693 3.6331 C.2 1 noname -0.0559 21 C17 -0.5357 1.1795 3.5315 C.2 1 noname -0.0559 22 O2 -2.1576 7.8477 -4.6477 O.3 1 noname -0.2861 23 C18 1.8336 -2.5448 1.2979 C.2 1 noname -0.0213 24 C19 1.7453 -2.3725 -1.1019 C.2 1 noname -0.0213 25 C20 -1.5675 3.6991 4.0931 C.2 1 noname -0.0610 26 C21 -1.8409 1.3093 3.9914 C.2 1 noname -0.0610 27 C22 1.9067 -3.9291 1.1958 C.2 1 noname -0.0232 28 C23 1.8183 -3.7568 -1.2040 C.2 1 noname -0.0232 29 C24 -2.3568 2.5691 4.2722 C.2 1 noname -0.0619 30 C25 1.8990 -4.5351 -0.0551 C.2 1 noname 0.0099 31 O3 1.9700 -5.8796 -0.1542 O.3 1 noname -0.2849 32 H1 1.9032 4.1222 1.2827 H 1 noname 0.1387 33 H2 0.1588 6.0299 0.5757 H 1 noname 0.0411 34 H3 1.7557 6.1875 -0.4188 H 1 noname 0.0411 35 H4 0.1773 8.3893 -0.8125 H 1 noname 0.0626 36 H5 -0.3697 4.4053 -2.3224 H 1 noname 0.0626 37 H6 1.5909 -0.0478 -1.8933 H 1 noname 0.0863 38 H7 2.1308 1.4869 3.5483 H 1 noname 0.0383 39 H8 2.0102 3.1828 2.7274 H 1 noname 0.0383 40 H9 -1.1072 9.2931 -2.7319 H 1 noname 0.0650 41 H10 -1.6542 5.3091 -4.2417 H 1 noname 0.0650 42 H11 0.3568 4.4554 3.4927 H 1 noname 0.0625 43 H12 -0.1311 0.1916 3.3113 H 1 noname 0.0625 44 H13 -2.5067 7.1215 -5.1695 H 1 noname 0.2181 45 H14 1.8396 -2.0695 2.2788 H 1 noname 0.0630 46 H15 1.6820 -1.7622 -2.0028 H 1 noname 0.0630 47 H16 -1.9720 4.6870 4.3133 H 1 noname 0.0622 48 H17 -2.4599 0.4232 4.1319 H 1 noname 0.0622 49 H18 1.9700 -4.5394 2.0967 H 1 noname 0.0650 50 H19 1.8124 -4.2321 -2.1849 H 1 noname 0.0650 51 H20 -3.3804 2.6709 4.6329 H 1 noname 0.0622 52 H21 1.9904 -6.2647 0.7249 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 21 26 2 28 23 27 1 29 24 28 2 30 25 29 2 31 26 29 1 32 27 30 2 33 28 30 1 34 30 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1