@MOLECULE DB04182 34 33 1 SMALL USER_CHARGES @ATOM 1 S1 1.3885 -0.5886 -0.5404 S.3 1 noname -0.1590 2 C1 1.1697 1.1455 -0.1101 C.3 1 noname 0.0224 3 C2 3.1228 -1.0365 -0.3634 C.3 1 noname -0.0046 4 C3 -0.3045 1.5262 -0.2606 C.3 1 noname 0.0962 5 C4 3.3088 -2.5105 -0.7291 C.3 1 noname -0.0192 6 O1 -0.4771 2.8943 0.0788 O.3 1 noname -0.3890 7 C5 -0.7443 1.3006 -1.7085 C.3 1 noname 0.1412 8 C6 4.7830 -2.8912 -0.5786 C.3 1 noname 0.0920 9 O2 -2.1125 1.6540 -1.8481 O.3 1 noname -0.3824 10 C7 0.0653 2.1285 -2.5977 C.2 1 noname 0.1734 11 N1 4.9607 -4.2997 -0.9280 N.3 1 noname -0.3194 12 C8 5.2027 -2.6759 0.8031 C.2 1 noname 0.1437 13 O3 0.7637 1.5938 -3.4859 O.2 1 noname -0.2785 14 C9 0.0593 3.5809 -2.4495 C.3 1 noname 0.1045 15 O4 6.1291 -1.8762 1.0575 O.2 1 noname -0.2496 16 O5 4.5902 -3.3405 1.8059 O.3 1 noname -0.2140 17 O6 1.3758 4.0337 -2.1697 O.3 1 noname -0.3884 18 H1 1.3689 1.2841 0.9525 H 1 noname 0.0408 19 H2 1.6777 1.7692 -0.8457 H 1 noname 0.0408 20 H3 3.7133 -0.5050 -1.1097 H 1 noname 0.0381 21 H4 3.4045 -0.9901 0.6886 H 1 noname 0.0381 22 H5 -0.9320 0.9717 0.4371 H 1 noname 0.0641 23 H6 2.7570 -3.0903 0.0109 H 1 noname 0.0296 24 H7 3.0658 -2.6052 -1.7874 H 1 noname 0.0296 25 H8 -0.4889 2.9879 1.0342 H 1 noname 0.2106 26 H9 -0.6564 0.2594 -2.0187 H 1 noname 0.0712 27 H10 5.4264 -2.2951 -1.2257 H 1 noname 0.0571 28 H11 -2.5070 1.7559 -0.9789 H 1 noname 0.2111 29 H12 4.1542 -4.8957 -1.0487 H 1 noname 0.1191 30 H13 5.8899 -4.6767 -1.0487 H 1 noname 0.1191 31 H14 -0.2103 4.0036 -3.4174 H 1 noname 0.0647 32 H15 -0.5380 3.8135 -1.5679 H 1 noname 0.0647 33 H16 4.6773 -4.2858 1.6634 H 1 noname 0.2213 34 H17 1.5038 4.0777 -1.2193 H 1 noname 0.2106 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 2 13 10 14 1 14 12 15 2 15 12 16 1 16 14 17 1 17 2 18 1 18 2 19 1 19 3 20 1 20 3 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 7 26 1 26 8 27 1 27 9 28 1 28 11 29 1 29 11 30 1 30 14 31 1 31 14 32 1 32 16 33 1 33 17 34 1 @SUBSTRUCTURE 1 noname 1