@MOLECULE DB03967 43 42 1 SMALL USER_CHARGES @ATOM 1 S1 6.4322 -3.9339 -0.4224 S 1 noname 0.0191 2 O1 6.0940 -5.1935 -1.3318 O.2 1 noname -0.1291 3 O2 7.6353 -4.2925 0.5534 O.2 1 noname -0.1291 4 O3 5.0723 -3.5162 0.4898 O.3 1 noname -0.1073 5 O4 6.8730 -2.6316 -1.4052 O.3 1 noname -0.1170 6 C1 4.2849 -2.5826 -0.2346 C.3 1 noname 0.0724 7 C2 3.0537 -2.2045 0.5913 C.3 1 noname -0.0277 8 C3 2.2053 -1.1986 -0.1892 C.3 1 noname -0.0510 9 C4 0.9741 -0.8205 0.6366 C.3 1 noname -0.0532 10 C5 0.1257 0.1854 -0.1439 C.3 1 noname -0.0533 11 C6 -1.1055 0.5636 0.6820 C.3 1 noname -0.0533 12 C7 -1.9539 1.5695 -0.0985 C.3 1 noname -0.0533 13 C8 -3.1851 1.9476 0.7273 C.3 1 noname -0.0533 14 C9 -4.0336 2.9535 -0.0532 C.3 1 noname -0.0533 15 C10 -5.2647 3.3317 0.7727 C.3 1 noname -0.0535 16 C11 -6.1132 4.3376 -0.0078 C.3 1 noname -0.0561 17 C12 -7.3444 4.7157 0.8180 C.3 1 noname -0.0654 18 H1 7.1252 -1.8865 -0.8550 H 1 noname 0.2408 19 H2 4.9082 -1.6944 -0.3375 H 1 noname 0.0586 20 H3 3.9451 -3.1159 -1.1225 H 1 noname 0.0586 21 H4 2.4540 -3.1089 0.6943 H 1 noname 0.0290 22 H5 3.4171 -1.6875 1.4793 H 1 noname 0.0290 23 H6 2.8049 -0.2942 -0.2923 H 1 noname 0.0267 24 H7 1.8418 -1.7156 -1.0773 H 1 noname 0.0267 25 H8 0.3744 -1.7249 0.7397 H 1 noname 0.0266 26 H9 1.3375 -0.3034 1.5247 H 1 noname 0.0266 27 H10 0.7253 1.0898 -0.2469 H 1 noname 0.0266 28 H11 -0.2378 -0.3316 -1.0320 H 1 noname 0.0266 29 H12 -1.7052 -0.3408 0.7850 H 1 noname 0.0266 30 H13 -0.7421 1.0806 1.5700 H 1 noname 0.0266 31 H14 -1.3543 2.4739 -0.2016 H 1 noname 0.0266 32 H15 -2.3174 1.0525 -0.9866 H 1 noname 0.0266 33 H16 -3.7848 1.0432 0.8304 H 1 noname 0.0266 34 H17 -2.8217 2.4647 1.6154 H 1 noname 0.0266 35 H18 -3.4339 3.8579 -0.1562 H 1 noname 0.0266 36 H19 -4.3970 2.4365 -0.9412 H 1 noname 0.0266 37 H20 -5.8644 2.4273 0.8757 H 1 noname 0.0266 38 H21 -4.9013 3.8487 1.6607 H 1 noname 0.0266 39 H22 -5.5135 5.2420 -0.1109 H 1 noname 0.0264 40 H23 -6.4766 3.8206 -0.8959 H 1 noname 0.0264 41 H24 -7.1064 4.6427 1.8792 H 1 noname 0.0230 42 H25 -7.6406 5.7377 0.5816 H 1 noname 0.0230 43 H26 -8.1632 4.0362 0.5816 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 17 43 1 @SUBSTRUCTURE 1 noname 1