@MOLECULE DB01547 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6225 -2.4900 0.3089 O.3 1 noname -0.2663 2 C1 -3.7139 -3.0505 -0.5540 C.2 1 noname 0.0253 3 C2 -5.3674 -1.4206 -0.2916 C.3 1 noname 0.0424 4 C3 -4.0880 -4.1433 -1.3875 C.2 1 noname 0.0185 5 C4 -2.3661 -2.5783 -0.5706 C.2 1 noname -0.0155 6 O2 -5.3992 -4.5645 -1.4219 O.3 1 noname -0.2681 7 C5 -3.1554 -4.7700 -2.2570 C.2 1 noname -0.0276 8 C6 -1.3611 -3.2923 -1.4954 C.2 1 noname -0.0559 9 C7 -1.9933 -1.1663 0.3037 C.3 1 noname 0.0541 10 C8 -5.6818 -5.5842 -0.4465 C.3 1 noname 0.0424 11 C9 -1.8130 -4.3549 -2.2964 C.2 1 noname -0.0641 12 C10 0.1381 -2.7958 -1.9617 C.3 1 noname 0.0176 13 C11 -1.1871 -0.7439 -1.5816 C.3 1 noname 0.0906 14 C12 -1.4088 -2.1186 1.2967 C.3 1 noname -0.0143 15 C13 -1.2321 0.2379 1.7883 C.3 1 noname -0.0276 16 C14 0.6564 -1.1906 -1.7981 C.3 1 noname 0.0431 17 O3 -2.0946 -1.0753 -2.6805 O.3 1 noname -0.3872 18 C15 -1.2016 0.6304 -2.1190 C.3 1 noname -0.0192 19 C16 -0.3035 -1.6175 0.4839 C.3 1 noname 0.0552 20 C17 0.7240 0.5465 1.3821 C.3 1 noname -0.0007 21 N1 1.5053 -0.2046 -0.3023 N.3 1 noname -0.3001 22 C18 -0.7661 0.5680 -0.7341 C.3 1 noname -0.0241 23 O4 0.8791 -2.2169 1.0485 O.3 1 noname -0.3929 24 C19 2.5013 0.7243 -0.8339 C.3 1 noname -0.0129 25 H1 -5.8017 -0.7969 0.4897 H 1 noname 0.0535 26 H2 -4.7028 -0.8176 -0.9103 H 1 noname 0.0535 27 H3 -6.1634 -1.8349 -0.9103 H 1 noname 0.0535 28 H4 -3.4760 -5.5848 -2.9062 H 1 noname 0.0651 29 H5 -5.5671 -5.1705 0.5553 H 1 noname 0.0535 30 H6 -6.7038 -5.9396 -0.5781 H 1 noname 0.0535 31 H7 -4.9885 -6.4150 -0.5781 H 1 noname 0.0535 32 H8 -1.1121 -4.8644 -2.9577 H 1 noname 0.0626 33 H9 0.8029 -3.3666 -1.3134 H 1 noname 0.0333 34 H10 0.1377 -2.9762 -3.0366 H 1 noname 0.0333 35 H11 -1.4033 -1.7411 2.3192 H 1 noname 0.0303 36 H12 -1.6531 -3.1630 1.1026 H 1 noname 0.0303 37 H13 -1.7244 1.1987 1.6383 H 1 noname 0.0290 38 H14 -1.2627 -0.2435 2.7657 H 1 noname 0.0290 39 H15 1.4156 -1.1039 -2.5753 H 1 noname 0.0500 40 H16 -2.1626 -2.0294 -2.7628 H 1 noname 0.2109 41 H17 -0.4082 0.8489 -2.8337 H 1 noname 0.0297 42 H18 -2.1959 1.0534 -2.2623 H 1 noname 0.0297 43 H19 0.0579 -2.6349 0.3345 H 1 noname 0.0600 44 H20 0.8183 1.6264 1.2674 H 1 noname 0.0430 45 H21 1.2593 0.0346 2.1818 H 1 noname 0.0430 46 H22 0.1273 1.1449 -0.9730 H 1 noname 0.0294 47 H23 -1.6734 1.0776 -0.4098 H 1 noname 0.0294 48 H24 0.8254 -2.1897 2.0066 H 1 noname 0.2104 49 H25 3.0222 1.2100 -0.0088 H 1 noname 0.0394 50 H26 3.2192 0.1768 -1.4447 H 1 noname 0.0394 51 H27 2.0052 1.4785 -1.4447 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 11 1 13 9 13 1 14 9 14 1 15 9 15 1 16 12 16 1 17 13 17 1 18 13 18 1 19 13 16 1 20 14 19 1 21 15 20 1 22 16 21 1 23 18 22 1 24 19 23 1 25 19 22 1 26 20 21 1 27 21 24 1 28 3 25 1 29 3 26 1 30 3 27 1 31 7 28 1 32 10 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 24 51 1 @SUBSTRUCTURE 1 noname 1