@MOLECULE DB03013 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7112 1.6434 1.6449 O.3 1 noname -0.3417 2 C1 0.3457 1.0472 0.8334 C.3 1 noname 0.1834 3 C2 -1.4349 2.8104 1.1928 C.3 1 noname 0.1123 4 O2 -0.1448 -0.0468 0.0356 O.3 1 noname -0.3413 5 C3 1.1506 2.0210 -0.0430 C.3 1 noname 0.1318 6 C4 -1.2453 3.1777 -0.3074 C.3 1 noname 0.1107 7 C5 -2.9120 2.6124 1.5712 C.3 1 noname 0.0722 8 C6 -0.6204 -1.1042 0.9167 C.3 1 noname 0.1175 9 N1 2.0921 2.7024 0.8544 N.2 1 noname -0.2250 10 C7 0.2311 3.0217 -0.7972 C.3 1 noname 0.1100 11 O3 -1.5929 4.5374 -0.4897 O.3 1 noname -0.3874 12 O4 -3.0251 2.4729 2.9798 O.3 1 noname -0.3934 13 C8 -1.3996 -2.1913 0.0697 C.3 1 noname 0.1103 14 C9 0.4825 -1.7081 1.8790 C.3 1 noname 0.1127 15 C10 3.3476 2.6045 0.6546 C.2 1 noname 0.0189 16 O5 0.2120 2.5993 -2.1561 O.3 1 noname -0.3878 17 O6 -2.7776 -1.8524 0.0178 O.3 1 noname -0.3877 18 C11 -1.2456 -3.6836 0.5184 C.3 1 noname 0.1316 19 O7 1.1152 -2.8400 1.2327 O.3 1 noname -0.3419 20 C12 -0.1738 -2.1666 3.1828 C.3 1 noname 0.0722 21 O8 3.8009 1.8907 -0.3589 O.3 1 noname -0.2660 22 C13 4.2645 3.2681 1.5286 C.3 1 noname -0.0002 23 N2 -1.5085 -4.5120 -0.5470 N.2 1 noname -0.2250 24 C14 0.2030 -3.9806 1.0710 C.3 1 noname 0.1802 25 O9 -0.7972 -1.0579 3.8142 O.3 1 noname -0.3934 26 C15 -2.4596 -5.3583 -0.4769 C.2 1 noname 0.0189 27 O10 0.1056 -4.6867 2.2991 O.3 1 noname -0.3660 28 O11 -3.1918 -5.4391 0.6184 O.3 1 noname -0.2660 29 C16 -2.7331 -6.2199 -1.5849 C.3 1 noname -0.0002 30 H1 1.0016 0.6267 1.5956 H 1 noname 0.0946 31 H2 -0.9719 3.6297 1.7427 H 1 noname 0.0657 32 H3 1.7320 1.4951 -0.8003 H 1 noname 0.0634 33 H4 -1.9253 2.5723 -0.9067 H 1 noname 0.0656 34 H5 -3.4502 3.5283 1.3272 H 1 noname 0.0591 35 H6 -3.2430 1.6594 1.1586 H 1 noname 0.0591 36 H7 -1.3034 -0.5628 1.5713 H 1 noname 0.0661 37 H8 0.6807 4.0106 -0.7074 H 1 noname 0.0653 38 H9 -1.7004 4.9579 0.3666 H 1 noname 0.2106 39 H10 -3.0435 1.5407 3.2085 H 1 noname 0.2101 40 H11 -1.0331 -2.1366 -0.9554 H 1 noname 0.0653 41 H12 1.2862 -1.0045 2.0963 H 1 noname 0.0657 42 H13 0.2115 1.6401 -2.1931 H 1 noname 0.2106 43 H14 -3.1202 -1.7682 0.9106 H 1 noname 0.2106 44 H15 -2.0172 -3.9580 1.2378 H 1 noname 0.0634 45 H16 -0.9839 -2.8509 2.9306 H 1 noname 0.0591 46 H17 0.6152 -2.4838 3.8647 H 1 noname 0.0591 47 H18 3.7110 0.9563 -0.1578 H 1 noname 0.2195 48 H19 3.9886 3.0685 2.5641 H 1 noname 0.0317 49 H20 5.2736 2.8998 1.3440 H 1 noname 0.0317 50 H21 4.2301 4.3418 1.3440 H 1 noname 0.0317 51 H22 0.7429 -4.6036 0.3578 H 1 noname 0.0944 52 H23 -0.7404 -1.1589 4.7672 H 1 noname 0.2101 53 H24 0.1193 -5.6311 2.1273 H 1 noname 0.2133 54 H25 -3.3385 -6.3621 0.8379 H 1 noname 0.2195 55 H26 -2.6542 -7.2590 -1.2653 H 1 noname 0.0317 56 H27 -3.7408 -6.0288 -1.9538 H 1 noname 0.0317 57 H28 -2.0127 -6.0288 -2.3803 H 1 noname 0.0317 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 9 15 2 16 10 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 15 21 1 22 15 22 1 23 18 23 1 24 18 24 1 25 19 24 1 26 20 25 1 27 23 26 2 28 24 27 1 29 26 28 1 30 26 29 1 31 2 30 1 32 3 31 1 33 5 32 1 34 6 33 1 35 7 34 1 36 7 35 1 37 8 36 1 38 10 37 1 39 11 38 1 40 12 39 1 41 13 40 1 42 14 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 24 51 1 53 25 52 1 54 27 53 1 55 28 54 1 56 29 55 1 57 29 56 1 58 29 57 1 @SUBSTRUCTURE 1 noname 1