@MOLECULE DB02866 31 32 1 SMALL USER_CHARGES @ATOM 1 S1 2.1820 -1.3801 -0.9912 S 1 noname -0.1184 2 O1 2.6707 -2.1742 0.2967 O.2 1 noname -0.1990 3 O2 3.4403 -0.9844 -1.8790 O.2 1 noname -0.1990 4 N1 1.1146 -2.3821 -1.9167 N.3 1 noname -0.0102 5 C1 1.3473 0.0541 -0.5021 C.2 1 noname 0.0312 6 C2 -0.0256 0.0204 -0.2879 C.2 1 noname 0.0111 7 C3 2.0497 1.2402 -0.3233 C.2 1 noname 0.0162 8 C4 -0.6963 1.1727 0.1050 C.2 1 noname -0.0295 9 C5 -0.7280 -1.1657 -0.4667 C.2 1 noname -0.0610 10 C6 1.3791 2.3926 0.0696 C.2 1 noname -0.0302 11 C7 -2.0692 1.1390 0.3192 C.2 1 noname -0.0186 12 C8 0.0061 2.3588 0.2838 C.2 1 noname -0.0164 13 C9 -2.1010 -1.1994 -0.2525 C.2 1 noname -0.0574 14 N2 -2.7157 2.2499 0.6980 N.3 1 noname -0.1356 15 C10 -2.7716 -0.0471 0.1404 C.2 1 noname -0.0631 16 C11 -2.7359 2.3251 2.1059 C.3 1 noname -0.0087 17 C12 -4.0382 2.2136 0.2104 C.3 1 noname -0.0087 18 H1 0.2047 -2.0365 -2.1865 H 1 noname 0.1404 19 H2 1.4020 -3.3120 -2.1865 H 1 noname 0.1404 20 H3 3.1264 1.2666 -0.4913 H 1 noname 0.0639 21 H4 -0.2021 -2.0694 -0.7748 H 1 noname 0.0629 22 H5 1.9299 3.3227 0.2098 H 1 noname 0.0623 23 H6 -0.5198 3.2625 0.5920 H 1 noname 0.0629 24 H7 -2.6518 -2.1295 -0.3927 H 1 noname 0.0623 25 H8 -3.8483 -0.0735 0.3084 H 1 noname 0.0639 26 H9 -2.7418 1.3182 2.5234 H 1 noname 0.0398 27 H10 -1.8508 2.8575 2.4540 H 1 noname 0.0398 28 H11 -3.6306 2.8575 2.4286 H 1 noname 0.0398 29 H12 -4.7343 2.1944 1.0489 H 1 noname 0.0398 30 H13 -4.2258 3.0987 -0.3974 H 1 noname 0.0398 31 H14 -4.1769 1.3194 -0.3974 H 1 noname 0.0398 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 10 12 2 14 11 14 1 15 11 15 1 16 13 15 2 17 14 16 1 18 14 17 1 19 4 18 1 20 4 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1