@MOLECULE phenyl thioacetic acid 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6498 -1.6413 0.5022 S.3 1 UNL1111111111 0.0703 2 O 2.3329 1.3317 -1.2822 O.3 1 UNL1111111111 -0.5663 3 O 2.1015 1.1637 0.9237 O.2 1 UNL1111111111 -0.4891 4 C -0.7630 -0.6036 0.2096 C.ar 1 UNL1111111111 -0.1394 5 C -1.6755 -0.9501 -0.7844 C.ar 1 UNL1111111111 -0.1106 6 C -0.9705 0.5204 1.0065 C.ar 1 UNL1111111111 -0.1044 7 C 1.9493 -0.8231 -0.4970 C.3 1 UNL1111111111 -0.4225 8 C -2.8076 -0.1624 -0.9847 C.ar 1 UNL1111111111 -0.1708 9 C -2.1044 1.3051 0.8025 C.ar 1 UNL1111111111 -0.1674 10 C -3.0204 0.9644 -0.1921 C.ar 1 UNL1111111111 -0.1135 11 C 2.1175 0.6144 -0.1445 C.2 1 UNL1111111111 0.6466 12 H -1.5190 -1.8305 -1.4098 H 1 UNL1111111111 0.1605 13 H -0.2533 0.8006 1.7858 H 1 UNL1111111111 0.1801 14 H 1.7442 -0.9488 -1.5829 H 1 UNL1111111111 0.1991 15 H 2.8975 -1.3733 -0.3011 H 1 UNL1111111111 0.2037 16 H -3.5230 -0.4277 -1.7604 H 1 UNL1111111111 0.1548 17 H -2.2721 2.1854 1.4205 H 1 UNL1111111111 0.1587 18 H -3.9049 1.5808 -0.3491 H 1 UNL1111111111 0.1532 19 H 2.4616 2.2993 -1.1250 H 1 UNL1111111111 0.3570 @BOND 1 1 4 1 2 1 7 1 3 2 11 1 4 2 19 1 5 3 11 2 6 4 5 ar 7 4 6 ar 8 5 8 ar 9 5 12 1 10 6 9 ar 11 6 13 1 12 7 11 1 13 7 14 1 14 7 15 1 15 8 10 ar 16 8 16 1 17 9 10 ar 18 9 17 1 19 10 18 1