@MOLECULE DB03239 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.6721 0.4276 -2.3612 O.2 1 noname -0.1415 2 N1 1.5455 0.6076 -2.5972 N.2 1 noname 0.0000 3 O2 1.2086 1.1834 -3.6720 O.3 1 noname -0.1415 4 C1 0.6311 0.2153 -1.7528 C.2 1 noname 0.0918 5 C2 0.9136 0.1729 -0.3925 C.2 1 noname 0.1473 6 C3 -0.6253 -0.1601 -2.2138 C.2 1 noname 0.0967 7 O3 2.1339 0.5376 0.0552 O.3 1 noname -0.2534 8 C4 -0.0603 -0.2449 0.5069 C.2 1 noname 0.0918 9 C5 -1.5993 -0.5780 -1.3144 C.2 1 noname 0.0412 10 N2 0.2049 -0.2848 1.7840 N.2 1 noname 0.0000 11 C6 -1.3168 -0.6204 0.0460 C.2 1 noname 0.0967 12 O4 -2.8196 -0.9426 -1.7620 O.3 1 noname -0.2021 13 O5 1.2926 -0.4907 2.1469 O.2 1 noname -0.1415 14 O6 -0.7191 -0.0998 2.6280 O.3 1 noname -0.1415 15 C7 -2.8230 -2.2653 -2.0325 C.2 1 noname 0.0041 16 C8 -3.9778 -2.8741 -2.5099 C.2 1 noname -0.0222 17 C9 -1.6716 -3.0183 -1.8336 C.2 1 noname -0.0222 18 C10 -3.9812 -4.2359 -2.7883 C.2 1 noname -0.0451 19 C11 -1.6751 -4.3801 -2.1120 C.2 1 noname -0.0451 20 C12 -2.8299 -4.9889 -2.5894 C.2 1 noname -0.0601 21 C13 -2.8336 -6.4193 -2.8819 C.3 1 noname -0.0024 22 C14 -2.4206 -6.6432 -4.3380 C.3 1 noname 0.1039 23 N3 -2.4241 -8.0246 -4.6204 N.3 1 noname -0.0721 24 C15 -1.0798 -6.1062 -4.5516 C.2 1 noname 0.1442 25 C16 -3.2218 -8.5099 -5.5816 C.2 1 noname 0.0392 26 O7 -0.8960 -5.2010 -5.3938 O.2 1 noname -0.2493 27 O8 -0.0386 -6.5873 -3.8396 O.3 1 noname -0.2138 28 O9 -3.2249 -9.7346 -5.8320 O.2 1 noname -0.2972 29 C17 -4.0873 -7.6083 -6.3363 C.3 1 noname 0.0095 30 H1 -0.8469 -0.1269 -3.2805 H 1 noname 0.0675 31 H2 2.1356 0.5381 1.0152 H 1 noname 0.2183 32 H3 -2.0805 -0.9481 0.7512 H 1 noname 0.0675 33 H4 -4.8806 -2.2836 -2.6658 H 1 noname 0.0650 34 H5 -0.7661 -2.5409 -1.4592 H 1 noname 0.0650 35 H6 -4.8868 -4.7133 -3.1626 H 1 noname 0.0626 36 H7 -0.7723 -4.9706 -1.9560 H 1 noname 0.0626 37 H8 -2.0609 -6.8565 -2.2495 H 1 noname 0.0337 38 H9 -3.8693 -6.7435 -2.7799 H 1 noname 0.0337 39 H10 -3.1059 -6.1831 -5.0498 H 1 noname 0.0581 40 H11 -1.8413 -8.6822 -4.1224 H 1 noname 0.1318 41 H12 -0.2252 -6.5011 -2.9019 H 1 noname 0.2213 42 H13 -4.6705 -7.0006 -5.6444 H 1 noname 0.0324 43 H14 -3.4766 -6.9592 -6.9640 H 1 noname 0.0324 44 H15 -4.7608 -8.1918 -6.9640 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 8 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 10 13 2 14 10 14 1 15 12 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 2 28 24 27 1 29 25 28 2 30 25 29 1 31 6 30 1 32 7 31 1 33 11 32 1 34 16 33 1 35 17 34 1 36 18 35 1 37 19 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 27 41 1 43 29 42 1 44 29 43 1 45 29 44 1 @SUBSTRUCTURE 1 noname 1