@MOLECULE DB04779 30 30 1 SMALL USER_CHARGES @ATOM 1 S1 -4.3388 -2.6652 0.9802 S 1 noname 0.0602 2 O1 -4.8902 -3.8308 0.0500 O.2 1 noname -0.1163 3 O2 -5.5589 -1.9220 1.6781 O.2 1 noname -0.1163 4 O3 -3.4679 -1.5609 0.0431 O.3 1 noname -0.0232 5 O4 -3.3267 -3.3206 2.1644 O.3 1 noname -0.1078 6 N1 -2.2304 -1.7057 0.2621 N.2 1 noname -0.1140 7 C1 -1.3852 -0.9686 -0.3446 C.2 1 noname 0.0881 8 S2 -1.9212 0.2086 -1.4476 S.3 1 noname -0.0681 9 C2 0.0137 -1.1323 -0.0971 C.3 1 noname 0.0234 10 C3 -2.9918 1.3816 -0.6002 C.3 1 noname -0.0036 11 C4 0.7660 -0.1783 -0.9067 C.2 1 noname -0.0521 12 C5 -3.4742 2.4411 -1.5930 C.3 1 noname -0.0558 13 C6 1.1875 -0.5306 -2.1835 C.2 1 noname -0.0554 14 C7 1.0608 1.0823 -0.4006 C.2 1 noname -0.0554 15 C8 1.9038 0.3777 -2.9543 C.2 1 noname -0.0601 16 C9 1.7770 1.9906 -1.1713 C.2 1 noname -0.0601 17 C10 2.1985 1.6383 -2.4482 C.2 1 noname -0.0615 18 H1 -3.6673 -3.1000 3.0344 H 1 noname 0.2409 19 H2 0.1751 -0.8650 0.9472 H 1 noname 0.0388 20 H3 0.2745 -2.1297 -0.4509 H 1 noname 0.0388 21 H4 -3.9072 0.8785 -0.2886 H 1 noname 0.0381 22 H5 -2.4076 1.9485 0.1247 H 1 noname 0.0381 23 H6 -3.8651 3.2996 -1.0468 H 1 noname 0.0239 24 H7 -2.6406 2.7581 -2.2197 H 1 noname 0.0239 25 H8 -4.2606 2.0205 -2.2197 H 1 noname 0.0239 26 H9 0.9563 -1.5191 -2.5804 H 1 noname 0.0625 27 H10 0.7303 1.3586 0.6007 H 1 noname 0.0625 28 H11 2.2343 0.1015 -3.9555 H 1 noname 0.0622 29 H12 2.0082 2.9791 -0.7745 H 1 noname 0.0622 30 H13 2.7602 2.3506 -3.0526 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 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 2 13 11 14 1 14 13 15 1 15 14 16 2 16 15 17 2 17 16 17 1 18 5 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 17 30 1 @SUBSTRUCTURE 1 noname 1