@MOLECULE 71370940 32 31 1 SMALL USER_CHARGES @ATOM 1 S1 1.5964 -1.0473 -0.3903 S.3 1 noname -0.0251 2 O1 -3.5279 2.1221 -0.1236 O.3 1 noname -0.3919 3 O2 0.4425 0.8423 0.9572 O.2 1 noname -0.2805 4 N1 -0.9978 -0.4923 -0.1281 N.3 1 noname -0.0536 5 C1 -2.0948 0.2466 0.3606 C.3 1 noname 0.0324 6 C2 -1.2143 -1.6011 -0.9717 C.3 1 noname 0.0064 7 C3 -2.4232 1.3779 -0.6157 C.3 1 noname 0.0645 8 C4 -1.3610 -2.8661 -0.1237 C.3 1 noname -0.0427 9 C5 -2.7749 0.7862 -1.9822 C.3 1 noname -0.0377 10 C6 0.2505 -0.1407 0.2093 C.2 1 noname 0.0479 11 C7 -1.5959 -4.0693 -1.0392 C.3 1 noname -0.0641 12 C8 3.1264 -0.3342 0.2347 C.3 1 noname -0.0007 13 C9 4.3167 -1.1360 -0.2956 C.3 1 noname -0.0557 14 H1 -2.9593 -0.4096 0.4605 H 1 noname 0.0462 15 H2 -1.8442 0.6682 1.3341 H 1 noname 0.0462 16 H3 -2.1242 -1.4446 -1.5511 H 1 noname 0.0435 17 H4 -0.3674 -1.7135 -1.6486 H 1 noname 0.0435 18 H5 -1.5586 2.0341 -0.7156 H 1 noname 0.0610 19 H6 -2.2079 -2.7537 0.5531 H 1 noname 0.0277 20 H7 -0.4511 -3.0227 0.4557 H 1 noname 0.0277 21 H8 -1.9269 0.2150 -2.3599 H 1 noname 0.0257 22 H9 -3.6395 0.1300 -1.8823 H 1 noname 0.0257 23 H10 -3.0089 1.5922 -2.6777 H 1 noname 0.0257 24 H11 -1.7004 -4.9706 -0.4351 H 1 noname 0.0231 25 H12 -2.5058 -3.9128 -1.6186 H 1 noname 0.0231 26 H13 -0.7490 -4.1818 -1.7160 H 1 noname 0.0231 27 H14 -3.3027 2.5010 0.7516 H 1 noname 0.2104 28 H15 3.1235 -0.3658 1.3242 H 1 noname 0.0382 29 H16 3.2078 0.7004 -0.0986 H 1 noname 0.0382 30 H17 5.2432 -0.7042 0.0829 H 1 noname 0.0239 31 H18 4.2353 -2.1706 0.0378 H 1 noname 0.0239 32 H19 4.3196 -1.1045 -1.3851 H 1 noname 0.0239 @BOND 1 1 10 1 2 1 12 1 3 2 7 1 4 2 27 1 5 3 10 2 6 4 5 1 7 4 6 1 8 4 10 1 9 5 7 1 10 5 14 1 11 5 15 1 12 6 8 1 13 6 16 1 14 6 17 1 15 7 9 1 16 7 18 1 17 8 11 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 13 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 @SUBSTRUCTURE 1 noname 1