@MOLECULE levulinic acid 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.0995 1.2853 0.0231 O.2 1 UNL11111111 -0.4555 2 O 2.8299 0.8401 -0.0231 O.3 1 UNL11111111 -0.5633 3 O 2.1445 -1.2794 0.0220 O.2 1 UNL11111111 -0.5154 4 C -0.5784 -0.5393 0.0025 C.3 1 UNL11111111 -0.3732 5 C 0.5110 0.5283 -0.0020 C.3 1 UNL11111111 -0.3295 6 C -1.9504 0.0902 0.0025 C.2 1 UNL11111111 0.4998 7 C -3.1120 -0.8564 -0.0242 C.3 1 UNL11111111 -0.5546 8 C 1.8596 -0.1108 0.0016 C.2 1 UNL11111111 0.6456 9 H -0.4651 -1.2070 0.8843 H 1 UNL11111111 0.1813 10 H -0.4654 -1.2151 -0.8727 H 1 UNL11111111 0.1804 11 H 0.4011 1.2141 0.8711 H 1 UNL11111111 0.1977 12 H 0.4018 1.2077 -0.8798 H 1 UNL11111111 0.1970 13 H -3.1101 -1.4766 -0.9303 H 1 UNL11111111 0.1757 14 H -3.1064 -1.5335 0.8400 H 1 UNL11111111 0.1753 15 H -4.0697 -0.3126 -0.0055 H 1 UNL11111111 0.1821 16 H 3.7479 0.4745 -0.0231 H 1 UNL11111111 0.3566 @BOND 1 13 7 1 2 12 5 1 3 10 4 1 4 7 15 1 5 7 6 1 6 7 14 1 7 16 2 1 8 2 8 1 9 5 8 1 10 5 4 1 11 5 11 1 12 8 3 2 13 4 6 1 14 4 9 1 15 6 1 2