@MOLECULE 5-[(2e)-2-(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)hydrazino]-2-(sulfooxy)benzoic acid 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.1765 1.5381 0.1516 S.O2 1 UNL111111111 2.5524 2 O -4.2435 0.4431 -0.7702 O.3 1 UNL111111111 -0.7137 3 O -3.4126 -3.4009 -0.4381 O.3 1 UNL111111111 -0.5291 4 O -4.8786 -1.9996 0.4566 O.2 1 UNL111111111 -0.5562 5 O 7.2433 -1.0696 -0.2637 O.2 1 UNL111111111 -0.3863 6 O -5.6569 0.4443 1.2346 O.3 1 UNL111111111 -0.8182 7 O 5.9418 2.5769 -0.7331 O.3 1 UNL111111111 -0.5685 8 O -4.2469 2.4548 0.7330 O.2 1 UNL111111111 -0.8654 9 O -6.2475 1.9563 -0.6864 O.2 1 UNL111111111 -0.8065 10 O 7.3798 1.7695 0.7688 O.2 1 UNL111111111 -0.4540 11 N 0.9954 -1.1082 0.0249 N.pl3 1 UNL111111111 -0.3128 12 N 1.9585 -0.1994 0.0219 N.2 1 UNL111111111 -0.0932 13 C -0.3381 -0.6504 -0.1316 C.ar 1 UNL111111111 0.1298 14 C -2.6870 -1.1994 -0.1762 C.ar 1 UNL111111111 -0.2089 15 C -2.9717 0.1410 -0.4693 C.ar 1 UNL111111111 0.3641 16 C -1.3572 -1.6008 -0.0256 C.ar 1 UNL111111111 -0.1410 17 C -0.6378 0.7044 -0.3858 C.ar 1 UNL111111111 -0.0934 18 C -1.9509 1.0999 -0.5587 C.ar 1 UNL111111111 -0.2068 19 C 3.2309 -0.5198 0.1292 C.2 1 UNL111111111 -0.0578 20 C 4.1370 0.6293 0.0987 C.2 1 UNL111111111 0.0380 21 C 5.4719 0.4556 0.0737 C.2 1 UNL111111111 -0.2732 22 C 3.8227 -1.8460 0.2752 C.2 1 UNL111111111 -0.1296 23 C -3.7744 -2.1691 -0.0168 C.2 1 UNL111111111 0.6988 24 C 6.0799 -0.8906 -0.0008 C.2 1 UNL111111111 0.4643 25 C 5.1511 -2.0231 0.2291 C.2 1 UNL111111111 -0.2266 26 C 6.3923 1.6006 0.1090 C.2 1 UNL111111111 0.6556 27 H -1.1336 -2.6512 0.1724 H 1 UNL111111111 0.1776 28 H 0.1736 1.4374 -0.4482 H 1 UNL111111111 0.1918 29 H -2.1981 2.1480 -0.7520 H 1 UNL111111111 0.2009 30 H 1.1739 -2.1050 0.1121 H 1 UNL111111111 0.3016 31 H 3.6796 1.6279 0.0998 H 1 UNL111111111 0.1846 32 H 3.1502 -2.6877 0.4335 H 1 UNL111111111 0.1453 33 H 5.6276 -2.9975 0.3420 H 1 UNL111111111 0.1832 34 H -4.1344 -4.0793 -0.3385 H 1 UNL111111111 0.3647 35 H -5.4638 -0.5151 1.0160 H 1 UNL111111111 0.4341 36 H 6.5349 3.3667 -0.7679 H 1 UNL111111111 0.3548 @BOND 1 1 2 1 2 1 6 1 3 1 8 2 4 1 9 2 5 2 15 1 6 3 23 1 7 3 34 1 8 4 23 2 9 5 24 2 10 6 35 1 11 7 26 1 12 7 36 1 13 10 26 2 14 11 12 1 15 11 13 1 16 11 30 1 17 12 19 2 18 13 16 ar 19 13 17 ar 20 14 15 ar 21 14 16 ar 22 14 23 1 23 15 18 ar 24 16 27 1 25 17 18 ar 26 17 28 1 27 18 29 1 28 19 20 1 29 19 22 1 30 20 21 2 31 20 31 1 32 21 24 1 33 21 26 1 34 22 25 2 35 22 32 1 36 24 25 1 37 25 33 1