@MOLECULE DB02353 47 48 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4636 2.1477 1.6290 S 1 noname -0.1308 2 O1 0.6680 2.5191 2.6825 O.2 1 noname -0.2853 3 O2 -1.3781 0.9890 2.2199 O.2 1 noname -0.2853 4 O3 0.2549 1.6212 0.1928 O.3 1 noname -0.2078 5 O4 -1.4125 3.5109 1.3175 O.3 1 noname -0.2853 6 C1 -0.1391 2.4799 -0.8796 C.3 1 noname 0.1514 7 C2 0.5374 1.9686 -2.1812 C.3 1 noname 0.1928 8 C3 -1.6624 2.4241 -1.1290 C.3 1 noname 0.1064 9 O5 -0.1102 2.2707 -3.4597 O.3 1 noname -0.2605 10 O6 1.9461 2.2489 -2.2088 O.3 1 noname -0.3405 11 O7 -2.3069 3.0836 -0.0601 O.3 1 noname -0.3859 12 C4 -2.0722 3.0418 -2.3877 C.2 1 noname -0.0047 13 C5 -1.2961 2.9146 -3.4622 C.2 1 noname -0.0330 14 C6 2.5605 1.5674 -3.3367 C.3 1 noname 0.1164 15 C7 -1.7234 3.4655 -4.6298 C.2 1 noname -0.0171 16 C8 4.0177 2.1160 -3.5802 C.3 1 noname 0.1004 17 C9 2.4776 -0.0064 -3.2977 C.3 1 noname 0.1126 18 O8 -0.8922 3.8771 -5.4678 O.2 1 noname -0.4527 19 O9 -3.0453 3.5680 -4.8839 O.3 1 noname -0.4527 20 O10 3.9665 3.2113 -4.4825 O.3 1 noname -0.3889 21 C10 5.1006 1.1006 -4.0564 C.3 1 noname 0.1016 22 O11 3.6631 -0.5518 -2.6900 O.3 1 noname -0.3431 23 C11 2.3411 -0.5454 -4.7231 C.3 1 noname 0.0722 24 N1 6.4248 1.5813 -3.6655 N.3 1 noname -0.0971 25 C12 4.8692 -0.3268 -3.4650 C.3 1 noname 0.1700 26 O12 2.2665 -1.9630 -4.6880 O.3 1 noname -0.3934 27 S2 6.7182 3.1236 -4.3969 S 1 noname -0.1956 28 O13 6.0020 -0.7116 -2.7001 O.3 1 noname -0.3668 29 O14 6.7868 2.9566 -5.9766 O.2 1 noname -0.3406 30 O15 8.0980 3.7083 -3.8654 O.2 1 noname -0.3406 31 O16 5.4652 4.1845 -3.9964 O.3 1 noname -0.2384 32 H1 0.1752 3.4693 -0.5475 H 1 noname 0.0698 33 H2 0.4533 0.8818 -2.1769 H 1 noname 0.0956 34 H3 -2.0237 1.3968 -1.1751 H 1 noname 0.0676 35 H4 -2.6713 2.4329 0.5443 H 1 noname 0.2110 36 H5 -2.9874 3.6166 -2.5297 H 1 noname 0.0624 37 H6 1.8947 1.8684 -4.1456 H 1 noname 0.0660 38 H7 4.3745 2.5092 -2.6282 H 1 noname 0.0641 39 H8 1.6560 -0.3617 -2.6758 H 1 noname 0.0657 40 H9 3.9281 4.0326 -3.9869 H 1 noname 0.2106 41 H10 5.0931 1.0493 -5.1451 H 1 noname 0.0501 42 H11 1.3814 -0.2134 -5.1192 H 1 noname 0.0591 43 H12 3.2612 -0.3159 -5.2605 H 1 noname 0.0591 44 H13 6.9854 1.0039 -3.0552 H 1 noname 0.1246 45 H14 4.7325 -1.0328 -4.2841 H 1 noname 0.0932 46 H15 2.2508 -2.2601 -3.7753 H 1 noname 0.2101 47 H16 5.7957 -0.6415 -1.7652 H 1 noname 0.2133 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 14 10 1 14 12 13 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 21 1 22 17 22 1 23 17 23 1 24 21 24 1 25 21 25 1 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 1 30 27 29 2 31 27 30 2 32 27 31 1 33 6 32 1 34 7 33 1 35 8 34 1 36 11 35 1 37 12 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 20 40 1 42 21 41 1 43 23 42 1 44 23 43 1 45 24 44 1 46 25 45 1 47 26 46 1 48 28 47 1 @SUBSTRUCTURE 1 noname 1