@MOLECULE 3-indoxylsulfate 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 S -2.5398 -0.1403 0.1388 S.O2 1 UNL11111111 2.5416 2 O -0.9637 -0.6340 -0.0720 O.3 1 UNL11111111 -0.6215 3 O -3.0343 -0.2887 -1.4177 O.3 1 UNL11111111 -0.8029 4 O -2.5685 1.2389 0.5067 O.2 1 UNL11111111 -0.8575 5 O -3.1987 -1.1754 0.8726 O.2 1 UNL11111111 -0.8628 6 N 1.4818 1.9884 -0.0251 N.ar 1 UNL11111111 -0.3691 7 C 1.4084 -0.2994 -0.0140 C.ar 1 UNL11111111 -0.1221 8 C 2.2712 0.8444 -0.0100 C.ar 1 UNL11111111 0.1205 9 C 0.0699 0.2266 -0.0339 C.ar 1 UNL11111111 0.1777 10 C 0.1298 1.6112 -0.0392 C.ar 1 UNL11111111 -0.1290 11 C 1.9571 -1.5842 -0.0005 C.ar 1 UNL11111111 -0.0682 12 C 3.6681 0.7067 0.0059 C.ar 1 UNL11111111 -0.2363 13 C 3.3333 -1.7117 0.0180 C.ar 1 UNL11111111 -0.2210 14 C 4.1763 -0.5772 0.0193 C.ar 1 UNL11111111 -0.0915 15 H 1.8116 2.9242 -0.0125 H 1 UNL11111111 0.3157 16 H -0.6539 2.3516 -0.0374 H 1 UNL11111111 0.2061 17 H 1.2997 -2.4522 0.0005 H 1 UNL11111111 0.1615 18 H 4.3147 1.5764 0.0076 H 1 UNL11111111 0.1599 19 H 3.7888 -2.6993 0.0295 H 1 UNL11111111 0.1550 20 H 5.2556 -0.7316 0.0324 H 1 UNL11111111 0.1515 21 H -3.3646 -1.1624 -1.6856 H 1 UNL11111111 0.3924 @BOND 1 21 3 1 2 3 1 1 3 2 9 1 4 2 1 1 5 10 16 1 6 10 9 ar 7 10 6 ar 8 9 7 ar 9 6 15 1 10 6 8 ar 11 7 8 ar 12 7 11 ar 13 8 12 ar 14 11 17 1 15 11 13 ar 16 12 18 1 17 12 14 ar 18 13 14 ar 19 13 19 1 20 14 20 1 21 1 4 2 22 1 5 2