@MOLECULE DB04880 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 3.5574 -2.1014 -1.0434 S.3 1 noname -0.1182 2 C1 3.4707 -0.3742 -1.0892 C.2 1 noname -0.0087 3 C2 1.9216 -2.7923 -1.3378 C.3 1 noname -0.0136 4 C3 3.2056 0.3306 0.1257 C.2 1 noname -0.0262 5 C4 3.6672 0.2886 -2.3403 C.2 1 noname -0.0262 6 C5 3.1577 1.7558 0.0884 C.2 1 noname -0.0101 7 C6 3.5935 1.7165 -2.3804 C.2 1 noname -0.0101 8 C7 3.3480 2.4440 -1.1614 C.2 1 noname -0.0156 9 C8 3.3338 3.9292 -1.1595 C.2 1 noname 0.0736 10 O1 4.3409 4.5726 -1.5258 O.2 1 noname -0.2907 11 C9 2.1102 4.6381 -0.7178 C.2 1 noname 0.0054 12 N1 2.0545 5.9638 -0.6300 N.3 1 noname 0.0406 13 C10 0.8676 4.1452 -0.3052 C.2 1 noname -0.0394 14 C11 0.8368 6.3088 -0.1835 C.2 1 noname 0.0083 15 N2 0.1060 5.2032 0.0171 N.3 1 noname 0.0228 16 C12 0.4722 2.7414 -0.2375 C.3 1 noname -0.0275 17 O2 0.4450 7.4792 0.0144 O.2 1 noname -0.2854 18 H1 1.4365 -2.9972 -0.3834 H 1 noname 0.0347 19 H2 1.3225 -2.0792 -1.9042 H 1 noname 0.0347 20 H3 2.0150 -3.7189 -1.9042 H 1 noname 0.0347 21 H4 3.0434 -0.2069 1.0600 H 1 noname 0.0634 22 H5 3.8692 -0.2836 -3.2459 H 1 noname 0.0634 23 H6 2.9773 2.3140 1.0071 H 1 noname 0.0630 24 H7 3.7225 2.2427 -3.3262 H 1 noname 0.0630 25 H8 2.8057 6.5978 -0.8619 H 1 noname 0.1386 26 H9 -0.8467 5.1729 0.3509 H 1 noname 0.1382 27 H10 0.3868 2.4379 0.8060 H 1 noname 0.0290 28 H11 -0.4893 2.6104 -0.7339 H 1 noname 0.0290 29 H12 1.2240 2.1279 -0.7339 H 1 noname 0.0290 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 11 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 15 1 19 3 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 12 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1