@MOLECULE 4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.6209 0.5259 -0.1039 O.3 1 UNL11111111 -0.2961 2 O -1.2690 -2.6199 -0.1343 O.3 1 UNL11111111 -0.4654 3 O 1.1659 -1.8728 0.2464 O.2 1 UNL11111111 -0.5418 4 O 5.5798 0.1195 -0.1842 O.3 1 UNL11111111 -0.5641 5 O 4.2679 1.9152 -0.0679 O.2 1 UNL11111111 -0.5193 6 C 1.9183 0.3501 0.0999 C.3 1 UNL11111111 -0.3553 7 C -0.5657 -0.3165 0.0777 C.ar 1 UNL11111111 -0.4240 8 C 0.8365 -0.6980 0.1595 C.2 1 UNL11111111 0.5348 9 C 3.2933 -0.3129 0.0539 C.3 1 UNL11111111 -0.3271 10 C -1.5571 -1.3187 -0.0670 C.ar 1 UNL11111111 0.4430 11 C -0.9883 1.0202 0.1511 C.ar 1 UNL11111111 0.0474 12 C -2.9185 -1.0031 -0.1435 C.ar 1 UNL11111111 -0.4065 13 C -3.2853 0.3371 -0.0489 C.ar 1 UNL11111111 0.3569 14 C -2.3265 1.3600 0.0949 C.ar 1 UNL11111111 -0.3903 15 C 4.3651 0.7158 -0.0670 C.2 1 UNL11111111 0.6461 16 C -5.1078 1.8592 -0.0091 C.3 1 UNL11111111 -0.2056 17 H 1.7710 0.9978 -0.7939 H 1 UNL11111111 0.1834 18 H 1.8502 1.0359 0.9718 H 1 UNL11111111 0.1829 19 H 3.4556 -0.9519 0.9566 H 1 UNL11111111 0.2008 20 H 3.3585 -1.0450 -0.7873 H 1 UNL11111111 0.1998 21 H -0.2446 1.8148 0.2624 H 1 UNL11111111 0.1521 22 H -3.6624 -1.7878 -0.2584 H 1 UNL11111111 0.2032 23 H -2.6321 2.3974 0.1614 H 1 UNL11111111 0.1709 24 H -0.2679 -2.7842 -0.0064 H 1 UNL11111111 0.3826 25 H -4.8393 2.3094 0.9521 H 1 UNL11111111 0.1384 26 H -6.1940 1.7107 -0.0730 H 1 UNL11111111 0.1586 27 H -4.7566 2.4630 -0.8507 H 1 UNL11111111 0.1379 28 H 6.3313 0.7562 -0.2582 H 1 UNL11111111 0.3568 @BOND 1 27 16 1 2 17 6 1 3 20 9 1 4 22 12 1 5 28 4 1 6 4 15 1 7 12 10 ar 8 12 13 ar 9 2 10 1 10 2 24 1 11 1 13 1 12 1 16 1 13 26 16 1 14 5 15 2 15 10 7 ar 16 15 9 1 17 13 14 ar 18 16 25 1 19 9 6 1 20 9 19 1 21 7 11 ar 22 7 8 1 23 14 11 ar 24 14 23 1 25 6 8 1 26 6 18 1 27 11 21 1 28 8 3 2