@MOLECULE DB04743 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2880 0.0450 2.1141 S 1 noname -0.0407 2 O1 -1.7571 -0.6717 3.4537 O.2 1 noname -0.1908 3 O2 -1.6274 1.5961 2.1960 O.2 1 noname -0.1908 4 N1 0.3688 -0.1564 1.9218 N.3 1 noname 0.0949 5 C1 -2.1478 -0.6841 0.7108 C.3 1 noname 0.0605 6 C2 0.6458 -0.3685 0.6280 C.2 1 noname 0.0432 7 C3 0.6649 -1.6640 0.1247 C.2 1 noname 0.0417 8 C4 0.9140 0.7070 -0.2107 C.2 1 noname -0.0082 9 O3 0.4043 -2.7086 0.9393 O.3 1 noname -0.1984 10 C5 0.9522 -1.8841 -1.2173 C.2 1 noname 0.0629 11 C6 1.2014 0.4869 -1.5528 C.2 1 noname 0.0226 12 C7 1.5558 -3.1473 1.4908 C.2 1 noname 0.0035 13 C8 1.2205 -0.8086 -2.0561 C.2 1 noname 0.0283 14 C9 1.5392 -4.2227 2.3713 C.2 1 noname -0.0238 15 C10 2.7580 -2.5235 1.1782 C.2 1 noname -0.0238 16 N2 1.4902 -1.0152 -3.3161 N.2 1 noname -0.0179 17 C11 2.7247 -4.6744 2.9392 C.2 1 noname -0.0506 18 C12 3.9436 -2.9753 1.7460 C.2 1 noname -0.0506 19 O4 2.0110 -2.0038 -3.6458 O.2 1 noname -0.1449 20 O5 1.1863 -0.1420 -4.1794 O.3 1 noname -0.1449 21 C13 3.9270 -4.0507 2.6265 C.2 1 noname -0.0678 22 H1 1.1581 -0.1502 2.5519 H 1 noname 0.1503 23 H2 -2.1039 -1.7709 0.7825 H 1 noname 0.0440 24 H3 -3.1890 -0.3615 0.7151 H 1 noname 0.0440 25 H4 -1.6713 -0.3615 -0.2149 H 1 noname 0.0440 26 H5 0.8991 1.7229 0.1840 H 1 noname 0.0641 27 H6 0.9672 -2.9000 -1.6120 H 1 noname 0.0675 28 H7 1.4118 1.3303 -2.2105 H 1 noname 0.0647 29 H8 0.5964 -4.7118 2.6165 H 1 noname 0.0650 30 H9 2.7710 -1.6802 0.4877 H 1 noname 0.0650 31 H10 2.7117 -5.5178 3.6296 H 1 noname 0.0623 32 H11 4.8863 -2.4861 1.5009 H 1 noname 0.0623 33 H12 4.8567 -4.4049 3.0718 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 16 19 2 20 16 20 1 21 17 21 2 22 18 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 5 25 1 27 8 26 1 28 10 27 1 29 11 28 1 30 14 29 1 31 15 30 1 32 17 31 1 33 18 32 1 34 21 33 1 @SUBSTRUCTURE 1 noname 1