@MOLECULE p-benzoylsalicylic acid 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6020 0.9031 1.9607 O.3 1 UNL1111 -0.4564 2 O -1.7887 2.2851 -0.8464 O.2 1 UNL1111 -0.4030 3 O 4.3582 -1.2358 -1.1982 O.3 1 UNL1111 -0.5330 4 O 4.6711 -0.3503 0.8192 O.2 1 UNL1111 -0.5696 5 C -0.1255 0.7027 -0.3552 C.ar 1 UNL1111 0.0086 6 C -1.5426 1.1659 -0.4671 C.2 1 UNL1111 0.4402 7 C -2.6089 0.2069 -0.1059 C.ar 1 UNL1111 -0.1700 8 C 0.6036 1.0091 0.7763 C.ar 1 UNL1111 -0.2649 9 C 0.4344 -0.0192 -1.4210 C.ar 1 UNL1111 -0.2511 10 C 2.5279 -0.1425 -0.2152 C.ar 1 UNL1111 -0.3356 11 C 1.9438 0.5798 0.8419 C.ar 1 UNL1111 0.3859 12 C 1.7531 -0.4334 -1.3497 C.ar 1 UNL1111 0.0172 13 C -2.3177 -1.0857 0.3348 C.ar 1 UNL1111 -0.0932 14 C -3.9372 0.6273 -0.2146 C.ar 1 UNL1111 -0.0700 15 C -3.3546 -1.9539 0.6652 C.ar 1 UNL1111 -0.1756 16 C -4.9723 -0.2432 0.1170 C.ar 1 UNL1111 -0.1796 17 C -4.6804 -1.5334 0.5565 C.ar 1 UNL1111 -0.0996 18 C 3.9179 -0.5568 -0.1143 C.2 1 UNL1111 0.6777 19 H 0.1833 1.5777 1.6052 H 1 UNL1111 0.1927 20 H -0.1659 -0.2393 -2.3015 H 1 UNL1111 0.1709 21 H 2.2037 -0.9898 -2.1776 H 1 UNL1111 0.1716 22 H -1.2825 -1.4199 0.4224 H 1 UNL1111 0.1614 23 H -4.1558 1.6419 -0.5603 H 1 UNL1111 0.1728 24 H -3.1303 -2.9620 1.0090 H 1 UNL1111 0.1556 25 H -6.0070 0.0844 0.0338 H 1 UNL1111 0.1569 26 H -5.4892 -2.2154 0.8170 H 1 UNL1111 0.1503 27 H 3.5624 0.5758 1.9380 H 1 UNL1111 0.3774 28 H 5.3118 -1.5062 -1.1228 H 1 UNL1111 0.3625 @BOND 1 1 11 1 2 1 27 1 3 2 6 2 4 3 18 1 5 3 28 1 6 4 18 2 7 5 6 1 8 5 8 ar 9 5 9 ar 10 6 7 1 11 7 13 ar 12 7 14 ar 13 8 11 ar 14 8 19 1 15 9 12 ar 16 9 20 1 17 10 11 ar 18 10 12 ar 19 10 18 1 20 12 21 1 21 13 15 ar 22 13 22 1 23 14 16 ar 24 14 23 1 25 15 17 ar 26 15 24 1 27 16 17 ar 28 16 25 1 29 17 26 1