@MOLECULE 72941979 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5938 1.1576 -0.3711 S.3 1 noname -0.1304 2 O1 1.8706 0.1277 1.4238 O.3 1 noname -0.3877 3 O2 -1.0723 0.3454 3.2946 O.3 1 noname -0.3890 4 O3 -1.0721 3.7471 2.6941 O.3 1 noname -0.3950 5 O4 -1.4712 -1.9955 -1.7874 O.2 1 noname -0.2497 6 N1 0.5572 -1.2320 -0.9275 N.3 1 noname 0.0491 7 N2 0.3590 -2.5396 -2.8963 N.2 1 noname -0.1596 8 N3 2.2403 -3.1519 -4.1432 N.3 1 noname -0.1313 9 C1 0.5162 -0.2801 1.5321 C.3 1 noname 0.1068 10 C2 -0.2322 0.8649 2.2743 C.3 1 noname 0.0965 11 C3 -0.1499 -0.5270 0.1510 C.3 1 noname 0.0978 12 C4 -1.0495 1.7530 1.2913 C.3 1 noname 0.0582 13 C5 -0.6731 3.2431 1.4241 C.3 1 noname 0.0577 14 C6 1.9267 -1.1553 -1.1672 C.2 1 noname -0.0559 15 C7 -0.2098 -1.9276 -1.8374 C.2 1 noname 0.0992 16 C8 2.5281 -1.8523 -2.2049 C.2 1 noname -0.0093 17 C9 1.6962 -2.5414 -3.0978 C.2 1 noname -0.0360 18 H1 0.4950 -1.2015 2.1220 H 1 noname 0.0654 19 H2 0.5167 1.4769 2.7832 H 1 noname 0.0641 20 H3 -1.1008 -1.0172 0.3971 H 1 noname 0.0622 21 H4 -2.1301 1.6045 1.4384 H 1 noname 0.0469 22 H5 -1.1346 3.8386 0.6379 H 1 noname 0.0576 23 H6 0.4134 3.3421 1.3392 H 1 noname 0.0576 24 H7 2.3278 -0.7131 1.2522 H 1 noname 0.2106 25 H8 -1.5318 1.0835 3.7467 H 1 noname 0.2106 26 H9 2.5588 -0.5824 -0.6193 H 1 noname 0.0758 27 H10 -0.8260 4.6932 2.7620 H 1 noname 0.2100 28 H11 3.5639 -1.8004 -2.3202 H 1 noname 0.0666 29 H12 1.5419 -3.5576 -4.6803 H 1 noname 0.1257 30 H13 2.7256 -2.5050 -4.6789 H 1 noname 0.1257 @BOND 1 1 11 1 2 1 12 1 3 9 2 1 4 2 24 1 5 10 3 1 6 3 25 1 7 4 13 1 8 4 27 1 9 5 15 2 10 11 6 1 11 6 14 1 12 6 15 1 13 7 15 1 14 7 17 2 15 8 17 1 16 8 29 1 17 8 30 1 18 9 10 1 19 9 11 1 20 9 18 1 21 10 12 1 22 10 19 1 23 11 20 1 24 12 13 1 25 12 21 1 26 13 22 1 27 13 23 1 28 14 16 2 29 14 26 1 30 16 17 1 31 16 28 1 @SUBSTRUCTURE 1 noname 1