@MOLECULE DB02032 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 -1.7626 1.9853 -3.6408 S.3 1 noname -0.1785 2 C1 0.0141 2.2651 -3.5712 C.3 1 noname 0.0011 3 C2 0.3912 2.8088 -2.1917 C.3 1 noname 0.0389 4 C3 0.0103 1.8415 -1.1666 C.2 1 noname 0.0474 5 C4 1.9014 3.0466 -2.1325 C.3 1 noname -0.0534 6 O1 0.8197 0.9586 -0.8088 O.2 1 noname -0.2932 7 N1 -1.2069 1.9000 -0.6093 N.3 1 noname -0.0598 8 C5 -2.0544 3.0692 -0.3898 C.3 1 noname 0.1028 9 C6 -2.0163 0.8110 -0.0703 C.3 1 noname 0.0067 10 C7 -2.0535 3.4113 1.0296 C.2 1 noname 0.1441 11 C8 -3.4507 2.6062 -0.8011 C.3 1 noname -0.0263 12 C9 -3.4785 1.1412 -0.3872 C.3 1 noname -0.0379 13 O2 -1.6476 4.5334 1.4018 O.2 1 noname -0.2493 14 O3 -2.4911 2.5157 1.9400 O.3 1 noname -0.2138 15 H1 -2.2445 1.9094 -2.4142 H 1 noname 0.1022 16 H2 0.5349 1.3092 -3.6273 H 1 noname 0.0385 17 H3 0.2818 3.0723 -4.2530 H 1 noname 0.0385 18 H4 -0.1526 3.7290 -1.9782 H 1 noname 0.0403 19 H5 2.2208 3.0969 -1.0916 H 1 noname 0.0238 20 H6 2.4181 2.2270 -2.6319 H 1 noname 0.0238 21 H7 2.1412 3.9853 -2.6319 H 1 noname 0.0238 22 H8 -1.6830 3.9436 -0.9242 H 1 noname 0.0580 23 H9 -1.7429 -0.0841 -0.6290 H 1 noname 0.0436 24 H10 -1.8903 0.8376 1.0120 H 1 noname 0.0436 25 H11 -4.1777 3.1419 -0.1907 H 1 noname 0.0288 26 H12 -3.5144 2.6497 -1.8883 H 1 noname 0.0288 27 H13 -3.7748 0.5551 -1.2571 H 1 noname 0.0280 28 H14 -4.0482 1.0677 0.5392 H 1 noname 0.0280 29 H15 -2.3269 2.8518 2.8241 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 7 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 11 12 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 5 19 1 20 5 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 14 29 1 @SUBSTRUCTURE 1 noname 1