@MOLECULE 1-o-{2-[(3-carboxy-2-methylphenyl)amino]benzoyl}-beta-d-glucopyranuronic acid 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8848 -0.6110 0.1481 O.3 1 UNL1111111111 -0.3936 2 O 6.5540 0.9813 -0.3373 O.3 1 UNL1111111111 -0.5607 3 O 1.9803 1.3513 -0.3667 O.3 1 UNL1111111111 -0.4119 4 O 6.2733 -1.8979 -0.1602 O.3 1 UNL1111111111 -0.5642 5 O 4.3042 1.9077 -1.9873 O.3 1 UNL1111111111 -0.5404 6 O 4.5052 -3.6230 0.9427 O.3 1 UNL1111111111 -0.6190 7 O 2.6672 -2.7109 1.8169 O.2 1 UNL1111111111 -0.4135 8 O 0.3599 -0.0463 -1.0392 O.2 1 UNL1111111111 -0.5470 9 O -7.6772 -1.8121 -0.5294 O.3 1 UNL1111111111 -0.5658 10 O -6.4914 -1.3125 -2.3341 O.2 1 UNL1111111111 -0.5068 11 N -2.0786 0.4001 0.0218 N.pl3 1 UNL1111111111 -0.5052 12 C 5.4678 0.1957 -0.7834 C.3 1 UNL1111111111 0.0711 13 C 5.2604 -0.9834 0.1850 C.3 1 UNL1111111111 0.0614 14 C 4.2764 1.1726 -0.7828 C.3 1 UNL1111111111 0.0584 15 C 3.8641 -1.6048 -0.0430 C.3 1 UNL1111111111 -0.0139 16 C 2.9299 0.4202 -0.8399 C.3 1 UNL1111111111 0.3103 17 C 3.5475 -2.6435 1.0151 C.2 1 UNL1111111111 0.6131 18 C 0.6660 0.9694 -0.4545 C.2 1 UNL1111111111 0.6586 19 C -0.2115 1.9255 0.2009 C.ar 1 UNL1111111111 -0.3326 20 C -1.5728 1.6042 0.4466 C.ar 1 UNL1111111111 0.3417 21 C 0.2877 3.1726 0.6090 C.ar 1 UNL1111111111 0.0220 22 C -3.3563 -0.0843 0.4163 C.ar 1 UNL1111111111 0.0994 23 C -2.3952 2.5603 1.0982 C.ar 1 UNL1111111111 -0.3257 24 C -4.3038 -0.4263 -0.5702 C.ar 1 UNL1111111111 0.0992 25 C -0.5255 4.0921 1.2444 C.ar 1 UNL1111111111 -0.2849 26 C -1.8726 3.7764 1.4843 C.ar 1 UNL1111111111 -0.0032 27 C -5.5314 -0.9535 -0.1406 C.ar 1 UNL1111111111 -0.1803 28 C -3.6353 -0.2499 1.7774 C.ar 1 UNL1111111111 -0.1229 29 C -4.0148 -0.2347 -2.0126 C.3 1 UNL1111111111 -0.4611 30 C -5.8107 -1.1134 1.2204 C.ar 1 UNL1111111111 -0.0643 31 C -4.8668 -0.7584 2.1774 C.ar 1 UNL1111111111 -0.1857 32 C -6.5442 -1.3478 -1.1303 C.2 1 UNL1111111111 0.6514 33 H 5.6982 -0.1676 -1.8132 H 1 UNL1111111111 0.1569 34 H 5.4072 -0.6684 1.2428 H 1 UNL1111111111 0.1554 35 H 4.3219 1.8713 0.0845 H 1 UNL1111111111 0.1676 36 H 3.7788 -2.0609 -1.0605 H 1 UNL1111111111 0.1751 37 H 2.6549 0.0225 -1.8381 H 1 UNL1111111111 0.1585 38 H 7.3542 0.4174 -0.2388 H 1 UNL1111111111 0.3398 39 H 6.0850 -2.7810 0.2339 H 1 UNL1111111111 0.3511 40 H 5.1200 2.4567 -2.0200 H 1 UNL1111111111 0.3350 41 H 4.3874 -4.3531 1.5960 H 1 UNL1111111111 0.3706 42 H 1.3376 3.4155 0.4161 H 1 UNL1111111111 0.1646 43 H -1.4611 -0.2504 -0.4764 H 1 UNL1111111111 0.3590 44 H -3.4442 2.3338 1.2718 H 1 UNL1111111111 0.1720 45 H -0.1329 5.0547 1.5559 H 1 UNL1111111111 0.1585 46 H -2.5113 4.5094 1.9805 H 1 UNL1111111111 0.1449 47 H -2.8811 0.0162 2.5213 H 1 UNL1111111111 0.1718 48 H -3.0640 0.2780 -2.2150 H 1 UNL1111111111 0.1713 49 H -3.9895 -1.1984 -2.5519 H 1 UNL1111111111 0.1840 50 H -4.8023 0.3592 -2.5115 H 1 UNL1111111111 0.1852 51 H -6.7756 -1.5218 1.5353 H 1 UNL1111111111 0.1754 52 H -5.0864 -0.8848 3.2363 H 1 UNL1111111111 0.1621 53 H -8.3704 -2.0909 -1.1775 H 1 UNL1111111111 0.3576 @BOND 1 1 15 1 2 1 16 1 3 2 12 1 4 2 38 1 5 3 16 1 6 3 18 1 7 4 13 1 8 4 39 1 9 5 14 1 10 5 40 1 11 6 17 1 12 6 41 1 13 7 17 2 14 8 18 2 15 9 32 1 16 9 53 1 17 10 32 2 18 11 20 1 19 11 22 1 20 11 43 1 21 12 13 1 22 12 14 1 23 12 33 1 24 13 15 1 25 13 34 1 26 14 16 1 27 14 35 1 28 15 17 1 29 15 36 1 30 16 37 1 31 18 19 1 32 19 20 ar 33 19 21 ar 34 20 23 ar 35 21 25 ar 36 21 42 1 37 22 24 ar 38 22 28 ar 39 23 26 ar 40 23 44 1 41 24 27 ar 42 24 29 1 43 25 26 ar 44 25 45 1 45 26 46 1 46 27 30 ar 47 27 32 1 48 28 31 ar 49 28 47 1 50 29 48 1 51 29 49 1 52 29 50 1 53 30 31 ar 54 30 51 1 55 31 52 1