@MOLECULE DB03442 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 -5.4168 10.1551 0.0216 S 1 noname -0.0402 2 O1 -3.8271 10.1249 0.0043 O.2 1 noname -0.1682 3 O2 -5.9185 10.8991 1.3341 O.2 1 noname -0.1682 4 O3 -5.9795 10.9786 -1.3427 O.3 1 noname -0.1483 5 C1 -6.0245 8.5354 0.0088 C.2 1 noname 0.0611 6 C2 -5.1416 7.4620 -0.0133 C.2 1 noname 0.0883 7 C3 -7.3956 8.3074 0.0208 C.2 1 noname 0.0473 8 C4 -5.6299 6.1606 -0.0235 C.2 1 noname 0.0851 9 C5 -7.8838 7.0060 0.0105 C.2 1 noname 0.0349 10 N1 -4.8010 5.1529 -0.0443 N.2 1 noname -0.1510 11 C6 -7.0010 5.9326 -0.0116 C.2 1 noname 0.0789 12 N2 -5.2295 4.0106 -0.0533 N.2 1 noname -0.1394 13 C7 -7.4892 4.6312 -0.0218 C.2 1 noname 0.1039 14 C8 -4.4006 3.0029 -0.0741 C.2 1 noname 0.0900 15 O4 -8.7223 4.4262 -0.0111 O.2 1 noname -0.2563 16 O5 -6.6318 3.5887 -0.0433 O.3 1 noname -0.2169 17 C9 -4.7146 1.6550 -0.0867 C.2 1 noname 0.0481 18 C10 -3.0176 3.0509 -0.0883 C.2 1 noname 0.0764 19 O6 -5.9611 1.1365 -0.0796 O.3 1 noname -0.2519 20 N3 -3.5754 0.9507 -0.1072 N.3 1 noname 0.0093 21 N4 -2.5875 1.7848 -0.1078 N.2 1 noname -0.3167 22 C11 -2.1880 4.2523 -0.0828 C.3 1 noname 0.0568 23 C12 -3.4767 -0.3855 -0.1241 C.2 1 noname 0.0166 24 C13 -2.2251 -0.9898 -0.1446 C.2 1 noname -0.0135 25 C14 -4.6260 -1.1673 -0.1211 C.2 1 noname -0.0175 26 C15 -2.1228 -2.3760 -0.1621 C.2 1 noname 0.0208 27 C16 -1.0180 -0.1687 -0.1477 C.3 1 noname 0.0082 28 C17 -4.5237 -2.5535 -0.1386 C.2 1 noname 0.0176 29 C18 -3.2721 -3.1578 -0.1592 C.2 1 noname 0.0031 30 S2 -3.1448 -4.8829 -0.1810 S 1 noname -0.0513 31 O7 -1.6475 -5.3080 0.1440 O.2 1 noname -0.1692 32 O8 -4.1202 -5.5002 0.9125 O.2 1 noname -0.1692 33 O9 -3.5750 -5.4603 -1.7099 O.3 1 noname -0.1489 34 H1 -6.2542 10.3442 -2.0088 H 1 noname 0.2388 35 H2 -4.0664 7.6408 -0.0226 H 1 noname 0.0663 36 H3 -8.0879 9.1491 0.0381 H 1 noname 0.0640 37 H4 -8.9590 6.8272 0.0199 H 1 noname 0.0632 38 H5 -6.4194 3.3305 0.8565 H 1 noname 0.2216 39 H6 -6.2521 1.0155 0.8272 H 1 noname 0.2197 40 H7 -1.9837 4.5482 0.9461 H 1 noname 0.0297 41 H8 -1.2481 4.0472 -0.5953 H 1 noname 0.0297 42 H9 -2.7128 5.0586 -0.5953 H 1 noname 0.0297 43 H10 -5.6075 -0.6935 -0.1050 H 1 noname 0.0643 44 H11 -1.1414 -2.8498 -0.1782 H 1 noname 0.0643 45 H12 -0.7157 0.0369 0.8791 H 1 noname 0.0280 46 H13 -0.2179 -0.7008 -0.6624 H 1 noname 0.0280 47 H14 -1.2190 0.7709 -0.6624 H 1 noname 0.0280 48 H15 -5.4249 -3.1665 -0.1363 H 1 noname 0.0640 49 H16 -3.5728 -6.4202 -1.7018 H 1 noname 0.2388 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 18 22 1 23 20 23 1 24 20 21 1 25 23 24 2 26 23 25 1 27 24 26 1 28 24 27 1 29 25 28 2 30 26 29 2 31 28 29 1 32 29 30 1 33 30 31 2 34 30 32 2 35 30 33 1 36 4 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 16 38 1 41 19 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 25 43 1 46 26 44 1 47 27 45 1 48 27 46 1 49 27 47 1 50 28 48 1 51 33 49 1 @SUBSTRUCTURE 1 noname 1