@MOLECULE 119026221 32 31 1 SMALL USER_CHARGES @ATOM 1 S1 1.5898 -0.4399 0.7367 S.3 1 noname 0.0151 2 O1 -3.3966 2.9513 -0.9779 O.3 1 noname -0.2009 3 O2 0.3621 2.8743 -1.6765 O.3 1 noname -0.2136 4 O3 3.1325 -2.4858 1.5016 O.3 1 noname -0.1957 5 O4 1.2099 0.7879 -1.7023 O.2 1 noname -0.2491 6 O5 -2.0298 3.2696 0.7836 O.2 1 noname -0.2526 7 O6 0.9643 -2.9309 1.0855 O.2 1 noname -0.2419 8 N1 -1.7684 1.3861 -0.4069 N.3 1 noname -0.0289 9 C1 -0.4111 1.2273 -0.0596 C.3 1 noname 0.1117 10 C2 -0.1430 -0.2371 0.2934 C.3 1 noname 0.0287 11 C3 0.4289 1.6175 -1.1882 C.2 1 noname 0.1445 12 C4 -2.3872 2.5519 -0.1754 C.2 1 noname 0.0503 13 C5 -3.6321 4.3360 -1.1869 C.3 1 noname 0.0549 14 C6 1.8929 -2.0957 1.1358 C.2 1 noname 0.1286 15 C7 3.3814 -3.8449 1.8291 C.3 1 noname 0.0544 16 C8 -4.8241 4.5139 -2.1295 C.3 1 noname -0.0409 17 C9 4.8542 -4.0173 2.2060 C.3 1 noname -0.0409 18 H1 -0.1799 1.8564 0.8000 H 1 noname 0.0587 19 H2 -0.7701 -0.5285 1.1360 H 1 noname 0.0407 20 H3 -0.3741 -0.8662 -0.5662 H 1 noname 0.0407 21 H4 -2.2542 0.6515 -0.8133 H 1 noname 0.1343 22 H5 -3.8489 4.8158 -0.2325 H 1 noname 0.0570 23 H6 -2.7470 4.7922 -1.6302 H 1 noname 0.0570 24 H7 2.7542 -4.1363 2.6717 H 1 noname 0.0570 25 H8 3.1502 -4.4741 0.9696 H 1 noname 0.0570 26 H9 -5.0049 5.5768 -2.2900 H 1 noname 0.0254 27 H10 -5.7092 4.0577 -1.6863 H 1 noname 0.0254 28 H11 -4.6073 4.0341 -3.0840 H 1 noname 0.0254 29 H12 0.5419 3.0416 -2.6253 H 1 noname 0.2213 30 H13 5.0452 -5.0605 2.4574 H 1 noname 0.0254 31 H14 5.0853 -3.3882 3.0655 H 1 noname 0.0254 32 H15 5.4813 -3.7260 1.3634 H 1 noname 0.0254 @BOND 1 1 10 1 2 1 14 1 3 2 12 1 4 2 13 1 5 3 11 1 6 3 29 1 7 4 14 1 8 4 15 1 9 5 11 2 10 6 12 2 11 7 14 2 12 9 8 1 13 8 12 1 14 8 21 1 15 9 10 1 16 9 11 1 17 9 18 1 18 10 19 1 19 10 20 1 20 13 16 1 21 13 22 1 22 13 23 1 23 15 17 1 24 15 24 1 25 15 25 1 26 16 26 1 27 16 27 1 28 16 28 1 29 17 30 1 30 17 31 1 31 17 32 1 @SUBSTRUCTURE 1 noname 1