@MOLECULE DB01034 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1638 -0.0964 -1.9546 O.2 1 noname -0.2873 2 C1 -0.5789 0.5422 -1.0569 C.2 1 noname 0.0486 3 N1 -1.2217 1.5987 -0.5302 N.3 1 noname -0.0804 4 C2 0.7913 0.1118 -0.7002 C.3 1 noname 0.1646 5 O2 0.9407 -0.0590 0.7191 O.3 1 noname -0.3513 6 C3 1.7759 0.9455 0.1191 C.3 1 noname 0.1515 7 C4 1.3964 2.2753 0.4934 C.2 1 noname 0.1559 8 O3 1.1458 3.1159 -0.3613 O.2 1 noname -0.2876 9 C5 1.3075 2.6316 1.9065 C.3 1 noname 0.0124 10 C6 2.6624 3.1554 2.3866 C.3 1 noname -0.0280 11 C7 2.5753 3.5044 3.7706 C.2 1 noname -0.0867 12 C8 3.6415 3.9856 4.4035 C.2 1 noname -0.0857 13 C9 3.5544 4.3346 5.7875 C.3 1 noname -0.0169 14 C10 4.8208 4.8243 6.2362 C.2 1 noname -0.0872 15 C11 4.9747 5.2107 7.4995 C.2 1 noname -0.0891 16 C12 6.2411 5.7003 7.9483 C.3 1 noname -0.0470 17 H1 -0.7159 2.4502 -0.3323 H 1 noname 0.1272 18 H2 -2.2104 1.5410 -0.3323 H 1 noname 0.1272 19 H3 0.9089 -0.4324 -1.6373 H 1 noname 0.0734 20 H4 2.8354 1.1905 0.0445 H 1 noname 0.0719 21 H5 0.5967 3.4560 1.9636 H 1 noname 0.0350 22 H6 1.1070 1.7014 2.4381 H 1 noname 0.0350 23 H7 3.3769 2.3338 2.3359 H 1 noname 0.0314 24 H8 2.8667 4.0885 1.8614 H 1 noname 0.0314 25 H9 1.6662 3.4002 4.3628 H 1 noname 0.0572 26 H10 4.5507 4.0899 3.8113 H 1 noname 0.0575 27 H11 2.8526 5.1655 5.8589 H 1 noname 0.0353 28 H12 3.3628 3.4109 6.3335 H 1 noname 0.0353 29 H13 5.6979 4.9057 5.5941 H 1 noname 0.0575 30 H14 4.0977 5.1293 8.1416 H 1 noname 0.0569 31 H15 6.2621 5.7084 9.0380 H 1 noname 0.0273 32 H16 7.0342 5.0528 7.5744 H 1 noname 0.0273 33 H17 6.3923 6.7130 7.5744 H 1 noname 0.0273 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 6 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @SUBSTRUCTURE 1 noname 1