@MOLECULE DB07285 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 -1.7994 0.2757 2.4228 S 1 noname -0.0315 2 O1 -2.6958 0.1300 3.7279 O.2 1 noname -0.1941 3 O2 -0.5296 1.1750 2.7496 O.2 1 noname -0.1941 4 C1 -2.7264 1.0216 1.1669 C.2 1 noname 0.0005 5 C2 -1.2578 -1.3534 1.8819 C.3 1 noname 0.1425 6 C3 -3.4658 0.2371 0.2893 C.2 1 noname 0.0239 7 C4 -2.7319 2.4054 1.0354 C.2 1 noname 0.0239 8 C5 -0.9246 -2.2118 3.1038 C.3 1 noname 0.2580 9 C6 -0.0130 -1.2115 1.0036 C.3 1 noname 0.0585 10 C7 -4.2106 0.8364 -0.7197 C.2 1 noname -0.0068 11 C8 -3.4767 3.0047 0.0263 C.2 1 noname -0.0068 12 F1 -0.5121 -3.4527 2.6918 F 1 noname -0.2086 13 F2 -2.0400 -2.3390 3.8908 F 1 noname -0.2086 14 C9 -0.3310 -0.3924 -0.1624 C.2 1 noname 0.1357 15 C10 -4.2161 2.2202 -0.8512 C.2 1 noname 0.0332 16 O3 0.2882 0.6746 -0.3643 O.2 1 noname -0.2554 17 O4 -1.2937 -0.7872 -1.0225 O.3 1 noname -0.2185 18 O5 -4.9394 2.8022 -1.8312 O.3 1 noname -0.2737 19 C11 -4.1389 2.9324 -2.9969 C.3 1 noname 0.0423 20 H1 -1.9466 -1.9601 1.2940 H 1 noname 0.0569 21 H2 -3.4615 -0.8480 0.3924 H 1 noname 0.0639 22 H3 -2.1522 3.0205 1.7236 H 1 noname 0.0639 23 H4 -0.1360 -1.8238 3.7485 H 1 noname 0.1052 24 H5 0.7283 -0.6495 1.5716 H 1 noname 0.0390 25 H6 0.2318 -2.2008 0.6172 H 1 noname 0.0390 26 H7 -4.7903 0.2213 -1.4079 H 1 noname 0.0650 27 H8 -3.4810 4.0898 -0.0768 H 1 noname 0.0650 28 H9 -2.0554 -1.0997 -0.5287 H 1 noname 0.2213 29 H10 -3.8808 1.9424 -3.3727 H 1 noname 0.0535 30 H11 -4.6944 3.4774 -3.7601 H 1 noname 0.0535 31 H12 -3.2271 3.4774 -2.7524 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 5 1 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 18 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 17 28 1 29 19 29 1 30 19 30 1 31 19 31 1 @SUBSTRUCTURE 1 noname 1