@MOLECULE 4-hydroxyphenylpyruvate 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.5479 0.3811 -0.2854 O.3 1 UNL11111111 -0.4701 2 O 1.3722 1.3210 -0.5110 O.2 1 UNL11111111 -0.3111 3 O 4.0104 0.9542 -0.4045 O.3 1 UNL11111111 -0.4953 4 O 3.7027 -1.1122 0.3874 O.2 1 UNL11111111 -0.4871 5 C -0.5683 -0.5222 0.2563 C.ar 1 UNL11111111 -0.0602 6 C 0.8816 -0.8487 0.4132 C.3 1 UNL11111111 -0.3659 7 C -1.2457 0.1546 1.2717 C.ar 1 UNL11111111 -0.0763 8 C -1.2392 -0.8824 -0.9187 C.ar 1 UNL11111111 -0.0869 9 C -2.5929 0.4765 1.1281 C.ar 1 UNL11111111 -0.3054 10 C -2.5815 -0.5727 -1.0853 C.ar 1 UNL11111111 -0.2411 11 C -3.2381 0.1083 -0.0532 C.ar 1 UNL11111111 0.2910 12 C 1.7480 0.2698 -0.0866 C.2 1 UNL11111111 0.3905 13 C 3.2432 -0.0697 0.0024 C.2 1 UNL11111111 0.5111 14 H 1.1338 -1.0712 1.4774 H 1 UNL11111111 0.1905 15 H 1.1434 -1.7974 -0.1165 H 1 UNL11111111 0.1931 16 H -0.7205 0.4411 2.1827 H 1 UNL11111111 0.1524 17 H -0.7054 -1.4052 -1.7125 H 1 UNL11111111 0.1545 18 H -3.1217 1.0049 1.9133 H 1 UNL11111111 0.1611 19 H -3.1243 -0.8389 -1.9888 H 1 UNL11111111 0.1766 20 H -4.9666 0.8734 0.4611 H 1 UNL11111111 0.3279 21 H 4.9854 0.7645 -0.3582 H 1 UNL11111111 0.3507 @BOND 1 19 10 1 2 17 8 1 3 10 8 ar 4 10 11 ar 5 8 5 ar 6 2 12 2 7 3 21 1 8 3 13 1 9 1 11 1 10 1 20 1 11 15 6 1 12 12 13 1 13 12 6 1 14 11 9 ar 15 13 4 2 16 5 6 1 17 5 7 ar 18 6 14 1 19 9 7 ar 20 9 18 1 21 7 16 1