@MOLECULE DB01050 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6815 -1.9019 -0.7899 O.2 1 noname -0.2533 2 C1 -2.0083 -1.1235 -0.0805 C.2 1 noname 0.1386 3 O2 -2.6102 -0.0903 0.5462 O.3 1 noname -0.2168 4 C2 -0.5711 -1.3316 0.0704 C.3 1 noname 0.0671 5 C3 0.1448 -0.1570 -0.4188 C.2 1 noname -0.0568 6 C4 -0.2401 -1.5520 1.5479 C.3 1 noname -0.0490 7 C5 0.5307 -0.0837 -1.7521 C.2 1 noname -0.0550 8 C6 0.4404 0.8880 0.4488 C.2 1 noname -0.0550 9 C7 1.2123 1.0347 -2.2179 C.2 1 noname -0.0624 10 C8 1.1219 2.0064 -0.0170 C.2 1 noname -0.0624 11 C9 1.5079 2.0797 -1.3503 C.2 1 noname -0.0569 12 C10 2.2237 3.2543 -1.8395 C.3 1 noname 0.0068 13 C11 1.2178 4.2931 -2.3394 C.3 1 noname -0.0430 14 C12 1.9680 5.5240 -2.8521 C.3 1 noname -0.0624 15 C13 0.2928 4.7012 -1.1911 C.3 1 noname -0.0624 16 H1 -2.5414 -0.2084 1.4965 H 1 noname 0.2213 17 H2 -0.2846 -2.1850 -0.5442 H 1 noname 0.0456 18 H3 -0.1938 -2.6212 1.7543 H 1 noname 0.0242 19 H4 0.7232 -1.0958 1.7763 H 1 noname 0.0242 20 H5 -1.0137 -1.0958 2.1655 H 1 noname 0.0242 21 H6 0.2989 -0.9031 -2.4324 H 1 noname 0.0625 22 H7 0.1377 0.8305 1.4943 H 1 noname 0.0625 23 H8 1.5149 1.0921 -3.2634 H 1 noname 0.0625 24 H9 1.3537 2.8258 0.6633 H 1 noname 0.0625 25 H10 2.7316 3.6782 -0.9732 H 1 noname 0.0318 26 H11 2.8025 2.9162 -2.6991 H 1 noname 0.0318 27 H12 0.6256 3.8654 -3.1485 H 1 noname 0.0300 28 H13 2.3253 6.1104 -2.0056 H 1 noname 0.0233 29 H14 2.8165 5.2062 -3.4580 H 1 noname 0.0233 30 H15 1.2966 6.1325 -3.4580 H 1 noname 0.0233 31 H16 -0.0988 3.8077 -0.7049 H 1 noname 0.0233 32 H17 0.8523 5.2933 -0.4668 H 1 noname 0.0233 33 H18 -0.5340 5.2933 -1.5833 H 1 noname 0.0233 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 @SUBSTRUCTURE 1 noname 1