@MOLECULE 73425514 29 28 1 SMALL USER_CHARGES @ATOM 1 S1 1.2295 0.3887 -0.3977 S.3 1 noname -0.1451 2 O1 1.1314 -1.9471 2.1046 O.3 1 noname -0.2057 3 O2 0.2633 -2.7696 0.1962 O.2 1 noname -0.2495 4 O3 -1.7719 3.4364 -0.2638 O.3 1 noname -0.2138 5 O4 3.6194 -1.5517 -3.3706 O.3 1 noname -0.2185 6 O5 -1.3899 1.2186 -0.1731 O.2 1 noname -0.2494 7 O6 3.6105 -0.0095 -1.7292 O.2 1 noname -0.2554 8 N1 -0.0695 3.2801 2.1046 N.3 1 noname -0.3187 9 C1 1.9958 -1.2014 -0.0452 C.3 1 noname 0.1000 10 C2 0.8721 1.2383 1.1484 C.3 1 noname 0.0190 11 C3 0.2207 2.5900 0.8488 C.3 1 noname 0.1004 12 C4 2.2996 -1.9236 -1.3594 C.3 1 noname 0.0548 13 C5 1.0854 -2.0133 0.7571 C.2 1 noname 0.1461 14 C6 -1.0214 2.3787 0.1112 C.2 1 noname 0.1441 15 C7 3.2100 -1.1118 -2.1617 C.2 1 noname 0.1356 16 C8 -0.0454 -2.1710 2.8671 C.3 1 noname 0.0453 17 H1 2.9232 -1.0438 0.5055 H 1 noname 0.0530 18 H2 0.1924 0.6323 1.7474 H 1 noname 0.0402 19 H3 1.7995 1.3960 1.6991 H 1 noname 0.0402 20 H4 0.9004 3.1960 0.2499 H 1 noname 0.0580 21 H5 1.3723 -2.0813 -1.9101 H 1 noname 0.0389 22 H6 2.7637 -2.8866 -1.1460 H 1 noname 0.0389 23 H7 -0.5046 4.1829 1.9045 H 1 noname 0.1192 24 H8 -0.7068 2.7118 2.6662 H 1 noname 0.1192 25 H9 0.1857 -2.0765 3.9282 H 1 noname 0.0536 26 H10 -0.8014 -1.4351 2.5930 H 1 noname 0.0536 27 H11 -0.4238 -3.1731 2.6655 H 1 noname 0.0536 28 H12 -2.3168 3.3869 -1.0769 H 1 noname 0.2213 29 H13 3.8368 -0.9092 -4.0779 H 1 noname 0.2213 @BOND 1 1 9 1 2 1 10 1 3 2 13 1 4 2 16 1 5 3 13 2 6 4 14 1 7 4 28 1 8 5 15 1 9 5 29 1 10 6 14 2 11 7 15 2 12 11 8 1 13 8 23 1 14 8 24 1 15 9 12 1 16 9 13 1 17 9 17 1 18 10 11 1 19 10 18 1 20 10 19 1 21 11 14 1 22 11 20 1 23 12 15 1 24 12 21 1 25 12 22 1 26 16 25 1 27 16 26 1 28 16 27 1 @SUBSTRUCTURE 1 noname 1