@MOLECULE 1-o-{2-[(3-carboxy-2-methylphenyl)amino]benzoyl}hexopyranuronic acid 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1029 -0.8761 0.2528 O.3 1 UNL1111111111 -0.3499 2 O 0.0892 -2.5818 -2.1038 O.3 1 UNL1111111111 -0.5224 3 O 1.8156 0.8273 -0.5576 O.3 1 UNL1111111111 -0.5582 4 O 0.3584 -3.2506 0.6862 O.3 1 UNL1111111111 -0.5139 5 O 2.7888 -2.1339 -2.3606 O.3 1 UNL1111111111 -0.5357 6 O 2.3424 -2.1046 3.2092 O.3 1 UNL1111111111 -0.5518 7 O 3.7501 -3.1377 1.8144 O.2 1 UNL1111111111 -0.4616 8 O 3.2144 2.3940 -1.3126 O.2 1 UNL1111111111 -0.4946 9 O -4.9812 -2.4616 0.2810 O.3 1 UNL1111111111 -0.5561 10 O -5.0619 -1.3498 -1.6436 O.2 1 UNL1111111111 -0.4935 11 N -0.6971 1.5343 -0.3093 N.pl3 1 UNL1111111111 -0.4996 12 C 0.7920 -1.7703 -1.2080 C.3 1 UNL1111111111 0.0808 13 C 1.3529 -2.5703 -0.0178 C.3 1 UNL1111111111 0.0620 14 C 1.9697 -1.0759 -1.9206 C.3 1 UNL1111111111 0.0186 15 C 2.0724 -1.5810 0.9329 C.3 1 UNL1111111111 -0.0210 16 C 2.7373 -0.2024 -0.9043 C.3 1 UNL1111111111 0.2903 17 C 2.8417 -2.3726 1.9767 C.2 1 UNL1111111111 0.6268 18 C 2.1747 2.1388 -0.7623 C.2 1 UNL1111111111 0.6674 19 C 1.1771 3.0765 -0.2570 C.ar 1 UNL1111111111 -0.3078 20 C -0.1738 2.7720 0.0268 C.ar 1 UNL1111111111 0.3265 21 C 1.6459 4.3862 -0.0484 C.ar 1 UNL1111111111 -0.0009 22 C -1.8267 0.9561 0.3314 C.ar 1 UNL1111111111 0.1088 23 C -1.0119 3.7857 0.5508 C.ar 1 UNL1111111111 -0.3106 24 C -2.6823 0.1443 -0.4483 C.ar 1 UNL1111111111 0.0695 25 C 0.8171 5.3672 0.4627 C.ar 1 UNL1111111111 -0.2630 26 C -0.5167 5.0569 0.7659 C.ar 1 UNL1111111111 -0.0127 27 C -3.7314 -0.5071 0.2072 C.ar 1 UNL1111111111 -0.1518 28 C -2.0460 1.1281 1.7014 C.ar 1 UNL1111111111 -0.1608 29 C -2.4366 -0.0124 -1.9038 C.3 1 UNL1111111111 -0.4801 30 C -3.9551 -0.3297 1.5763 C.ar 1 UNL1111111111 -0.0884 31 C -3.1195 0.4965 2.3189 C.ar 1 UNL1111111111 -0.1603 32 C -4.6322 -1.4180 -0.5218 C.2 1 UNL1111111111 0.6479 33 H 0.0174 -1.0385 -0.8833 H 1 UNL1111111111 0.1450 34 H 2.0407 -3.3885 -0.3528 H 1 UNL1111111111 0.1924 35 H 1.6307 -0.4828 -2.8011 H 1 UNL1111111111 0.1537 36 H 1.3743 -0.8488 1.3973 H 1 UNL1111111111 0.1715 37 H 3.7136 0.2024 -1.2618 H 1 UNL1111111111 0.1782 38 H 0.6643 -3.3150 -2.4252 H 1 UNL1111111111 0.3398 39 H -0.4584 -2.7141 0.7821 H 1 UNL1111111111 0.3210 40 H 3.6262 -1.8015 -2.7491 H 1 UNL1111111111 0.3300 41 H 2.7637 -2.6412 3.9273 H 1 UNL1111111111 0.3566 42 H 2.6883 4.6201 -0.2949 H 1 UNL1111111111 0.1704 43 H -0.0626 0.8572 -0.7372 H 1 UNL1111111111 0.3301 44 H -2.0578 3.5639 0.7545 H 1 UNL1111111111 0.1750 45 H 1.1903 6.3745 0.6269 H 1 UNL1111111111 0.1638 46 H -1.1697 5.8338 1.1683 H 1 UNL1111111111 0.1507 47 H -1.3658 1.7489 2.2903 H 1 UNL1111111111 0.1710 48 H -1.7456 -0.8462 -2.1179 H 1 UNL1111111111 0.1842 49 H -2.0193 0.8982 -2.3625 H 1 UNL1111111111 0.1748 50 H -3.3566 -0.2284 -2.4761 H 1 UNL1111111111 0.1956 51 H -4.7810 -0.8538 2.0644 H 1 UNL1111111111 0.1735 52 H -3.2922 0.6349 3.3856 H 1 UNL1111111111 0.1622 53 H -5.5705 -3.1193 -0.1662 H 1 UNL1111111111 0.3566 @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