@MOLECULE DB03813 43 42 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9259 0.9825 -0.0000 S.3 1 noname -0.0325 2 C1 -0.1960 1.0032 0.0000 C.2 1 noname 0.0896 3 C2 -2.5461 2.6723 0.0000 C.3 1 noname 0.0142 4 O1 0.4160 2.0931 -0.0000 O.2 1 noname -0.2874 5 C3 0.4980 -0.1664 -0.0000 C.2 1 noname 0.0271 6 C4 -4.0760 2.6540 0.0000 C.3 1 noname 0.0122 7 C5 1.8279 -0.1506 -0.0000 C.2 1 noname -0.0416 8 N1 -4.5619 3.9777 0.0000 N.3 1 noname -0.0809 9 C6 2.5281 1.0963 -0.0000 C.3 1 noname -0.0346 10 C7 -5.8821 4.2068 0.0000 C.2 1 noname 0.0358 11 C8 4.0355 0.8347 0.0000 C.3 1 noname -0.0498 12 O2 -6.3128 5.3802 0.0000 O.2 1 noname -0.2980 13 C9 -6.8176 3.0858 -0.0000 C.3 1 noname 0.0095 14 C10 4.7846 2.1688 -0.0000 C.3 1 noname -0.0530 15 C11 6.2921 1.9072 0.0000 C.3 1 noname -0.0533 16 C12 7.0412 3.2412 -0.0000 C.3 1 noname -0.0535 17 C13 8.5487 2.9797 0.0000 C.3 1 noname -0.0561 18 C14 9.2978 4.3137 -0.0000 C.3 1 noname -0.0654 19 H1 -2.2899 3.1533 0.9440 H 1 noname 0.0398 20 H2 -2.2899 3.1533 -0.9440 H 1 noname 0.0398 21 H3 -0.0173 -1.1270 0.0000 H 1 noname 0.0665 22 H4 -4.4107 2.2239 -0.9440 H 1 noname 0.0441 23 H5 -4.4107 2.2239 0.9440 H 1 noname 0.0441 24 H6 2.3243 -1.1209 -0.0000 H 1 noname 0.0577 25 H7 -3.9495 4.7809 0.0000 H 1 noname 0.1309 26 H8 2.2709 1.5768 -0.9440 H 1 noname 0.0310 27 H9 2.2709 1.5768 0.9440 H 1 noname 0.0310 28 H10 4.2695 0.3425 0.9440 H 1 noname 0.0270 29 H11 4.2695 0.3425 -0.9440 H 1 noname 0.0270 30 H12 -7.0504 2.8068 1.0277 H 1 noname 0.0324 31 H13 -7.7337 3.3771 -0.5138 H 1 noname 0.0324 32 H14 -6.3670 2.2366 -0.5138 H 1 noname 0.0324 33 H15 4.5507 2.6610 -0.9440 H 1 noname 0.0267 34 H16 4.5507 2.6610 0.9440 H 1 noname 0.0267 35 H17 6.5261 1.4149 0.9440 H 1 noname 0.0266 36 H18 6.5261 1.4149 -0.9440 H 1 noname 0.0266 37 H19 6.8073 3.7335 -0.9440 H 1 noname 0.0266 38 H20 6.8073 3.7335 0.9440 H 1 noname 0.0266 39 H21 8.7826 2.4874 0.9440 H 1 noname 0.0264 40 H22 8.7826 2.4874 -0.9440 H 1 noname 0.0264 41 H23 9.4757 4.6305 1.0277 H 1 noname 0.0230 42 H24 10.2517 4.1948 -0.5138 H 1 noname 0.0230 43 H25 8.6997 5.0663 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 2 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 3 19 1 19 3 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 7 24 1 24 8 25 1 25 9 26 1 26 9 27 1 27 11 28 1 28 11 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 18 43 1 @SUBSTRUCTURE 1 noname 1