@MOLECULE 2-(4-amino-3-sulfophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8319 -0.4028 0.2116 S.2 1 UNL11111111111 0.2151 2 S 4.0507 -1.5836 0.2256 S.O2 1 UNL11111111111 2.4119 3 S -4.6883 -1.2968 -0.3028 S.O2 1 UNL11111111111 2.4529 4 O 4.1766 -1.4561 1.8736 O.3 1 UNL11111111111 -0.8372 5 O 2.9246 -2.4542 0.0027 O.2 1 UNL11111111111 -0.9023 6 O 5.3484 -1.9380 -0.2821 O.2 1 UNL11111111111 -0.8853 7 O -4.9314 -1.0383 -1.9207 O.3 1 UNL11111111111 -0.8363 8 O -3.9251 -2.5153 -0.2331 O.2 1 UNL11111111111 -0.8986 9 O -5.9921 -1.2105 0.3281 O.2 1 UNL11111111111 -0.9502 10 N 0.6020 2.1452 -0.3308 N.ar 1 UNL11111111111 -0.3920 11 N -5.6666 1.3891 0.9021 N.pl3 1 UNL11111111111 -0.5919 12 C 2.3125 0.4884 -0.1253 C.ar 1 UNL11111111111 -0.1044 13 C 3.6474 0.0780 -0.1442 C.ar 1 UNL11111111111 -0.4253 14 C 1.9665 1.8342 -0.3959 C.ar 1 UNL11111111111 0.0576 15 C 4.6313 1.0251 -0.4366 C.ar 1 UNL11111111111 0.1575 16 C -0.1294 1.1054 -0.0231 C.ar 1 UNL11111111111 0.1102 17 C -1.5631 1.1364 0.1641 C.ar 1 UNL11111111111 -0.1976 18 C 2.9559 2.7792 -0.7010 C.ar 1 UNL11111111111 -0.0617 19 C 4.2723 2.3627 -0.7193 C.ar 1 UNL11111111111 -0.2240 20 C -3.7589 0.0949 0.1054 C.ar 1 UNL11111111111 -0.5893 21 C -2.3765 0.0446 -0.1112 C.ar 1 UNL11111111111 0.0612 22 C -2.1509 2.3368 0.6329 C.ar 1 UNL11111111111 0.0491 23 C -4.3373 1.2810 0.6237 C.ar 1 UNL11111111111 0.3869 24 C 6.0822 0.6985 -0.4697 C.3 1 UNL11111111111 -0.4781 25 C -3.5009 2.4129 0.8646 C.ar 1 UNL11111111111 -0.3523 26 H 2.6704 3.8103 -0.9130 H 1 UNL11111111111 0.1722 27 H 5.0585 3.0810 -0.9528 H 1 UNL11111111111 0.1653 28 H -1.9263 -0.8783 -0.5102 H 1 UNL11111111111 0.1771 29 H -1.5050 3.2050 0.8074 H 1 UNL11111111111 0.1681 30 H 6.7186 1.5671 -0.6822 H 1 UNL11111111111 0.1555 31 H 6.4419 0.2719 0.4833 H 1 UNL11111111111 0.1860 32 H 6.3207 -0.0629 -1.2390 H 1 UNL11111111111 0.2005 33 H -3.9449 3.3337 1.2302 H 1 UNL11111111111 0.1643 34 H -6.2979 0.5958 0.8081 H 1 UNL11111111111 0.3568 35 H -6.0480 2.2311 1.2757 H 1 UNL11111111111 0.3028 36 H 3.9241 -2.2286 2.3940 H 1 UNL11111111111 0.3881 37 H -5.0689 -1.8141 -2.4774 H 1 UNL11111111111 0.3876 @BOND 1 1 12 ar 2 1 16 ar 3 2 4 1 4 2 5 2 5 2 6 2 6 2 13 1 7 3 7 1 8 3 8 2 9 3 9 2 10 3 20 1 11 4 36 1 12 7 37 1 13 10 14 ar 14 10 16 ar 15 11 23 1 16 11 34 1 17 11 35 1 18 12 13 ar 19 12 14 ar 20 13 15 ar 21 14 18 ar 22 15 19 ar 23 15 24 1 24 16 17 1 25 17 21 ar 26 17 22 ar 27 18 19 ar 28 18 26 1 29 19 27 1 30 20 21 ar 31 20 23 ar 32 21 28 1 33 22 25 ar 34 22 29 1 35 23 25 ar 36 24 30 1 37 24 31 1 38 24 32 1 39 25 33 1