@MOLECULE DB03039 34 35 1 SMALL USER_CHARGES @ATOM 1 S1 0.8190 -1.9391 -0.2560 S 1 noname -0.1194 2 O1 0.9856 -3.1594 0.7496 O.2 1 noname -0.1995 3 O2 1.2093 -2.4058 -1.7250 O.2 1 noname -0.1995 4 N1 -0.8263 -1.3984 -0.2401 N.3 1 noname -0.0105 5 C1 1.8565 -0.6437 0.2322 C.2 1 noname 0.0329 6 C2 1.5521 0.6639 -0.1277 C.2 1 noname 0.0264 7 C3 2.9945 -0.9105 0.9844 C.2 1 noname 0.0264 8 C4 2.3857 1.7047 0.2646 C.2 1 noname 0.0061 9 C5 3.8281 0.1303 1.3768 C.2 1 noname 0.0061 10 C6 3.5237 1.4379 1.0169 C.2 1 noname 0.0163 11 C7 4.3573 2.4787 1.4092 C.2 1 noname 0.0171 12 O3 5.0067 2.3921 2.4737 O.2 1 noname -0.2956 13 N2 4.4648 3.5750 0.6462 N.3 1 noname -0.0745 14 C8 5.3104 4.6308 1.0441 C.3 1 noname 0.0311 15 C9 5.2532 5.7005 0.0521 C.2 1 noname 0.0208 16 C10 6.0083 6.8540 0.2295 C.2 1 noname 0.0282 17 C11 4.4435 5.5655 -1.0696 C.2 1 noname 0.0170 18 F1 6.7661 6.9803 1.2794 F 1 noname -0.1645 19 C12 5.9538 7.8724 -0.7150 C.2 1 noname 0.0107 20 C13 4.3890 6.5840 -2.0140 C.2 1 noname 0.0220 21 C14 5.1441 7.7374 -1.8367 C.2 1 noname 0.0090 22 F2 3.6312 6.4576 -3.0640 F 1 noname -0.1663 23 H1 -1.0330 -0.4097 -0.2355 H 1 noname 0.1404 24 H2 -1.5792 -2.0716 -0.2355 H 1 noname 0.1404 25 H3 0.6597 0.8732 -0.7175 H 1 noname 0.0639 26 H4 3.2333 -1.9359 1.2667 H 1 noname 0.0639 27 H5 2.1470 2.7302 -0.0176 H 1 noname 0.0631 28 H6 4.7206 -0.0789 1.9666 H 1 noname 0.0631 29 H7 3.9232 3.6048 -0.2058 H 1 noname 0.1317 30 H8 4.8909 5.0231 1.9705 H 1 noname 0.0484 31 H9 6.3237 4.2294 1.0318 H 1 noname 0.0484 32 H10 3.8513 4.6610 -1.2087 H 1 noname 0.0657 33 H11 6.5460 8.7769 -0.5759 H 1 noname 0.0654 34 H12 5.1014 8.5360 -2.5773 H 1 noname 0.0654 @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 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 19 21 2 22 20 22 1 23 20 21 1 24 4 23 1 25 4 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 17 32 1 34 19 33 1 35 21 34 1 @SUBSTRUCTURE 1 noname 1