@MOLECULE 71750454 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0043 -5.4250 0.2403 S 1 noname 0.0000 2 O1 -1.9460 -6.8657 0.9105 O.2 1 noname 0.0000 3 O2 -2.4927 -5.5610 -1.2667 O.2 1 noname 0.0000 4 N1 4.6715 -1.0495 -0.1855 N.3 1 noname 0.0000 5 N2 -3.1122 -4.4242 1.1182 N.3 1 noname 0.0000 6 N3 4.3946 -3.9817 -5.8863 N.2 1 noname 0.0000 7 C1 2.9604 -2.0505 -1.2128 C.2 1 noname 0.0000 8 C2 0.8630 -2.6046 -0.1025 C.2 1 noname 0.0000 9 C3 -0.4659 -3.2086 -0.1308 C.3 1 noname 0.0000 10 C4 3.4241 -1.4763 0.0031 C.2 1 noname 0.0000 11 C5 3.9907 -1.9696 -2.1793 C.2 1 noname 0.0000 12 C6 -0.3659 -4.6803 0.2751 C.3 1 noname 0.0000 13 C7 1.6689 -2.6319 -1.2790 C.2 1 noname 0.0000 14 C8 1.3321 -1.9962 1.1055 C.2 1 noname 0.0000 15 C9 2.6299 -1.4178 1.1885 C.2 1 noname 0.0000 16 C10 5.0158 -1.2980 -1.4687 C.2 1 noname 0.0000 17 C11 4.0891 -2.5600 -3.5290 C.2 1 noname 0.0000 18 C12 5.2258 -2.3047 -4.3832 C.2 1 noname 0.0000 19 C13 3.0889 -3.5272 -3.9270 C.2 1 noname 0.0000 20 C14 5.3640 -3.0479 -5.5987 C.2 1 noname 0.0000 21 C15 3.2635 -4.2546 -5.1344 C.2 1 noname 0.0000 22 C16 -4.4834 -4.8054 0.7838 C.3 1 noname 0.0000 23 C17 4.5661 -4.7175 -7.0352 C.3 1 noname 0.0000 24 H1 -1.1188 -2.6830 0.5660 H 1 noname 0.0000 25 H2 -0.8764 -3.1366 -1.1380 H 1 noname 0.0000 26 H3 0.0446 -4.7524 1.2823 H 1 noname 0.0000 27 H4 0.2870 -5.2059 -0.4217 H 1 noname 0.0000 28 H5 1.3268 -3.0565 -2.1410 H 1 noname 0.0000 29 H6 0.7235 -1.9768 1.9239 H 1 noname 0.0000 30 H7 2.9734 -0.9858 2.0464 H 1 noname 0.0000 31 H8 5.2362 -0.6318 0.4835 H 1 noname 0.0000 32 H9 5.9113 -1.0325 -1.8785 H 1 noname 0.0000 33 H10 5.9001 -1.6250 -4.1313 H 1 noname 0.0000 34 H11 2.2901 -3.6805 -3.3627 H 1 noname 0.0000 35 H12 -2.9597 -4.5460 2.1214 H 1 noname 0.0000 36 H13 6.1282 -2.8960 -6.2095 H 1 noname 0.0000 37 H14 2.6024 -4.9307 -5.4274 H 1 noname 0.0000 38 H15 -5.1806 -4.1756 1.3363 H 1 noname 0.0000 39 H16 -4.6460 -4.6756 -0.2862 H 1 noname 0.0000 40 H17 -4.6460 -5.8494 1.0519 H 1 noname 0.0000 41 H18 4.6273 -5.7761 -6.7830 H 1 noname 0.0000 42 H19 3.7204 -4.5513 -7.7026 H 1 noname 0.0000 43 H20 5.4863 -4.4082 -7.5308 H 1 noname 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 12 1 5 4 10 1 6 4 16 1 7 4 31 1 8 5 22 1 9 5 35 1 10 6 20 2 11 6 21 1 12 6 23 1 13 7 10 2 14 7 11 1 15 7 13 1 16 8 9 1 17 8 13 2 18 8 14 1 19 9 12 1 20 9 24 1 21 9 25 1 22 10 15 1 23 11 16 2 24 11 17 1 25 12 26 1 26 12 27 1 27 13 28 1 28 14 15 2 29 14 29 1 30 15 30 1 31 16 32 1 32 17 18 2 33 17 19 1 34 18 20 1 35 18 33 1 36 19 21 2 37 19 34 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1