@MOLECULE DB01148 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.7355 -1.2895 -1.2545 O.2 1 noname -0.2927 2 C1 -0.0494 -0.4250 -0.8084 C.2 1 noname 0.0927 3 C2 -1.2890 -0.2104 -1.4445 C.2 1 noname 0.0335 4 C3 0.3113 0.3287 0.3275 C.2 1 noname 0.0755 5 C4 -2.1809 0.7888 -0.9505 C.2 1 noname 0.0882 6 C5 -1.6446 -0.9886 -2.5726 C.2 1 noname 0.0126 7 C6 -0.5814 1.3190 0.8392 C.2 1 noname 0.0124 8 C7 1.5966 0.0969 0.9801 C.3 1 noname -0.0332 9 O2 -1.7716 1.4950 0.1608 O.3 1 noname -0.1880 10 C8 -3.4360 1.0026 -1.6030 C.2 1 noname 0.0413 11 C9 -2.9000 -0.7765 -3.2089 C.2 1 noname -0.0381 12 C10 -0.3172 2.1328 2.0095 C.2 1 noname -0.0273 13 C11 -4.4012 1.9978 -1.1467 C.2 1 noname 0.1006 14 C12 -3.7897 0.2115 -2.7253 C.2 1 noname 0.0189 15 C13 -1.2974 3.1064 2.4430 C.2 1 noname -0.0331 16 C14 0.9045 2.0031 2.7764 C.2 1 noname -0.0331 17 O3 -5.1935 2.6333 -1.8752 O.2 1 noname -0.2552 18 O4 -4.2897 2.1231 0.2608 O.3 1 noname -0.2046 19 C15 -1.0708 3.9192 3.5971 C.2 1 noname -0.0525 20 C16 1.1447 2.8034 3.9258 C.2 1 noname -0.0525 21 C17 -5.3396 2.9680 0.6397 C.3 1 noname 0.0695 22 C18 0.1479 3.7539 4.3202 C.2 1 noname -0.0523 23 C19 -5.1776 3.2971 2.1313 C.3 1 noname 0.0224 24 N1 -6.0211 4.4509 2.5525 N.3 1 noname -0.3009 25 C20 -6.1554 4.4558 4.0505 C.3 1 noname -0.0017 26 C21 -5.6043 5.7417 1.8907 C.3 1 noname -0.0017 27 C22 -6.2282 5.8503 4.7679 C.3 1 noname -0.0403 28 C23 -4.6836 6.6746 2.7268 C.3 1 noname -0.0403 29 C24 -5.2849 6.9239 4.1442 C.3 1 noname -0.0509 30 H1 -0.9566 -1.7458 -2.9486 H 1 noname 0.0631 31 H2 1.4645 0.1207 2.0617 H 1 noname 0.0282 32 H3 1.9845 -0.8775 0.6828 H 1 noname 0.0282 33 H4 2.3005 0.8742 0.6828 H 1 noname 0.0282 34 H5 -3.1827 -1.3761 -4.0742 H 1 noname 0.0623 35 H6 -4.7498 0.3636 -3.2185 H 1 noname 0.0632 36 H7 -2.2272 3.2302 1.8878 H 1 noname 0.0629 37 H8 1.6658 1.2816 2.4797 H 1 noname 0.0629 38 H9 -1.8123 4.6503 3.9192 H 1 noname 0.0622 39 H10 2.0702 2.6910 4.4906 H 1 noname 0.0622 40 H11 -5.1979 3.8833 0.0650 H 1 noname 0.0586 41 H12 -6.2476 2.3788 0.5109 H 1 noname 0.0586 42 H13 0.3228 4.3724 5.2005 H 1 noname 0.0622 43 H14 -5.5581 2.4386 2.6848 H 1 noname 0.0454 44 H15 -4.1464 3.6218 2.2705 H 1 noname 0.0454 45 H16 -7.1165 3.9753 4.2330 H 1 noname 0.0430 46 H17 -5.2362 3.9867 4.4015 H 1 noname 0.0430 47 H18 -5.0133 5.4327 1.0285 H 1 noname 0.0430 48 H19 -6.5343 6.2913 1.7453 H 1 noname 0.0430 49 H20 -7.2417 6.2181 4.6080 H 1 noname 0.0279 50 H21 -5.8612 5.6867 5.7811 H 1 noname 0.0279 51 H22 -3.7501 6.1323 2.8768 H 1 noname 0.0279 52 H23 -4.6783 7.6386 2.2182 H 1 noname 0.0279 53 H24 -5.9121 7.8076 4.0267 H 1 noname 0.0267 54 H25 -4.4218 6.9528 4.8093 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 7 12 1 12 7 9 1 13 10 13 1 14 10 14 2 15 11 14 1 16 12 15 2 17 12 16 1 18 13 17 2 19 13 18 1 20 15 19 1 21 16 20 2 22 18 21 1 23 19 22 2 24 20 22 1 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 8 33 1 37 11 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 @SUBSTRUCTURE 1 noname 1