@MOLECULE 1-(4-hydroxy-3-methylphenyl)ethanone 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.1648 0.7025 0.0006 O.3 1 UNL11111111 -0.4618 2 O 2.7413 -1.3614 0.0019 O.2 1 UNL11111111 -0.4640 3 C -1.3589 -0.7769 -0.0005 C.ar 1 UNL11111111 -0.0753 4 C 0.9075 0.0965 0.0000 C.ar 1 UNL11111111 -0.2241 5 C 0.0135 -0.9851 -0.0005 C.ar 1 UNL11111111 -0.0555 6 C -1.8167 0.5540 0.0001 C.ar 1 UNL11111111 0.2893 7 C 0.4240 1.4036 0.0003 C.ar 1 UNL11111111 -0.0459 8 C -0.9476 1.6451 0.0004 C.ar 1 UNL11111111 -0.3256 9 C -2.3344 -1.8974 -0.0010 C.3 1 UNL11111111 -0.4250 10 C 2.3554 -0.2150 0.0002 C.2 1 UNL11111111 0.5021 11 C 3.3416 0.9180 -0.0018 C.3 1 UNL11111111 -0.5452 12 H 0.4152 -2.0049 -0.0008 H 1 UNL11111111 0.1804 13 H 1.1115 2.2499 0.0006 H 1 UNL11111111 0.1525 14 H -1.3282 2.6603 0.0007 H 1 UNL11111111 0.1625 15 H -2.9937 -1.8511 0.8809 H 1 UNL11111111 0.1646 16 H -2.9936 -1.8505 -0.8830 H 1 UNL11111111 0.1645 17 H -1.8521 -2.8836 -0.0013 H 1 UNL11111111 0.1552 18 H 3.2309 1.5512 0.8875 H 1 UNL11111111 0.1719 19 H 3.2286 1.5503 -0.8914 H 1 UNL11111111 0.1719 20 H 4.3750 0.5363 -0.0027 H 1 UNL11111111 0.1809 21 H -3.4368 1.6527 0.0010 H 1 UNL11111111 0.3265 @BOND 1 19 11 1 2 16 9 1 3 20 11 1 4 11 10 1 5 11 18 1 6 17 9 1 7 9 3 1 8 9 15 1 9 12 5 1 10 3 5 ar 11 3 6 ar 12 5 4 ar 13 4 10 1 14 4 7 ar 15 6 8 ar 16 6 1 1 17 10 2 2 18 7 8 ar 19 7 13 1 20 8 14 1 21 1 21 1