@MOLECULE protocatechuic acid 17 17 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.1804 -1.8481 0.0039 O.3 1 UNL11111111 -0.4368 2 O 3.1933 0.6864 -0.0095 O.3 1 UNL11111111 -0.4843 3 O -3.0662 0.9360 0.0015 O.3 1 UNL11111111 -0.5633 4 O -2.8705 -1.2801 -0.0022 O.2 1 UNL11111111 -0.4973 5 C -0.8833 0.0821 -0.0005 C.ar 1 UNL11111111 -0.1514 6 C -0.0051 -1.0089 -0.0011 C.ar 1 UNL11111111 -0.1276 7 C 1.3630 -0.7658 0.0005 C.ar 1 UNL11111111 0.1702 8 C -0.4089 1.3933 0.0013 C.ar 1 UNL11111111 -0.0606 9 C 1.8405 0.5620 -0.0000 C.ar 1 UNL11111111 0.1917 10 C 0.9646 1.6411 0.0020 C.ar 1 UNL11111111 -0.2715 11 C -2.3238 -0.2067 -0.0008 C.2 1 UNL11111111 0.6479 12 H -0.3818 -2.0366 -0.0010 H 1 UNL11111111 0.1995 13 H -1.1118 2.2309 0.0021 H 1 UNL11111111 0.1781 14 H 1.3370 2.6612 0.0022 H 1 UNL11111111 0.1665 15 H 3.1355 -1.5712 0.0192 H 1 UNL11111111 0.3398 16 H 3.4812 1.6299 0.0595 H 1 UNL11111111 0.3429 17 H -4.0399 0.7641 0.0012 H 1 UNL11111111 0.3563 @BOND 1 2 9 1 2 2 16 1 3 4 11 2 4 6 12 1 5 6 5 ar 6 6 7 ar 7 11 5 1 8 11 3 1 9 5 8 ar 10 9 7 ar 11 9 10 ar 12 7 1 1 13 17 3 1 14 8 10 ar 15 8 13 1 16 10 14 1 17 1 15 1