@MOLECULE 101929821 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3877 0.4518 1.7430 S.3 1 noname -0.1184 2 O1 0.6425 -2.8813 4.4830 O.3 1 noname -0.3952 3 O2 -3.7165 1.7434 0.6634 O.2 1 noname -0.2728 4 N1 0.9162 0.7983 1.4230 N.2 1 noname -0.1458 5 N2 -1.8649 2.0418 -0.5677 N.3 1 noname -0.0798 6 N3 0.3000 1.4477 0.4471 N.2 1 noname -0.1277 7 N4 -3.9591 1.9154 -1.5603 N.3 1 noname -0.0660 8 C1 0.6790 -0.6758 3.5134 C.3 1 noname 0.1008 9 C2 0.2051 -2.1230 3.3649 C.3 1 noname 0.0547 10 C3 0.2293 0.1039 2.3638 C.2 1 noname 0.1165 11 C4 0.0961 -0.0772 4.7951 C.3 1 noname -0.0512 12 C5 2.2070 -0.6443 3.5848 C.3 1 noname -0.0512 13 C6 -1.0534 1.4601 0.3261 C.2 1 noname 0.1373 14 C7 -1.3215 2.8066 -1.6203 C.3 1 noname 0.0030 15 C8 -3.1927 1.8965 -0.4612 C.2 1 noname 0.0484 16 H1 -0.8835 -2.1454 3.3140 H 1 noname 0.0573 17 H2 0.6204 -2.5494 2.4518 H 1 noname 0.0573 18 H3 2.5446 0.3867 3.6906 H 1 noname 0.0241 19 H4 2.5427 -1.2264 4.4430 H 1 noname 0.0241 20 H5 0.4337 0.9538 4.9009 H 1 noname 0.0241 21 H6 -0.9925 -0.0997 4.7442 H 1 noname 0.0241 22 H7 0.4318 -0.6593 5.6533 H 1 noname 0.0241 23 H8 2.6223 -1.0707 2.6717 H 1 noname 0.0241 24 H9 0.3389 -3.8082 4.3879 H 1 noname 0.2100 25 H10 -0.7467 3.6358 -1.2078 H 1 noname 0.0404 26 H11 -2.1287 3.1969 -2.2401 H 1 noname 0.0404 27 H12 -0.6690 2.1783 -2.2267 H 1 noname 0.0404 28 H13 -3.5526 2.0342 -2.4330 H 1 noname 0.1285 29 H14 -4.9203 1.8102 -1.4832 H 1 noname 0.1285 @BOND 1 1 10 1 2 1 13 1 3 2 9 1 4 2 24 1 5 3 15 2 6 4 6 1 7 4 10 2 8 5 13 1 9 5 14 1 10 5 15 1 11 6 13 2 12 7 15 1 13 7 28 1 14 7 29 1 15 8 9 1 16 8 10 1 17 8 11 1 18 8 12 1 19 9 16 1 20 9 17 1 21 11 20 1 22 11 21 1 23 11 22 1 24 12 18 1 25 12 19 1 26 12 23 1 27 14 25 1 28 14 26 1 29 14 27 1 @SUBSTRUCTURE 1 noname 1