@MOLECULE 5-[(4-{[(2s)-1-carboxy-3-oxo-2-butanyl]carbamoyl}benzyl)sulfamoyl]-2-hydroxybenzoic acid 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7034 2.5022 1.7189 C.3 1 UNL1111111111 -0.5494 2 C 7.1022 1.6540 0.5632 C.2 1 UNL1111111111 0.4798 3 O 7.7719 2.0500 -0.3539 O.2 1 UNL1111111111 -0.4509 4 C 6.6217 0.1805 0.5856 C.3 1 UNL1111111111 0.0035 5 C 7.4924 -0.6476 -0.3750 C.3 1 UNL1111111111 -0.3837 6 C 6.9724 -2.0409 -0.5160 C.2 1 UNL1111111111 0.6520 7 O 5.9372 -2.0720 -1.4063 O.3 1 UNL1111111111 -0.5891 8 O 7.3471 -3.0477 0.0174 O.2 1 UNL1111111111 -0.4805 9 N 5.2258 0.1697 0.1527 N.am 1 UNL1111111111 -0.5996 10 C 4.2101 0.0787 1.0893 C.2 1 UNL1111111111 0.5895 11 O 4.4616 0.1672 2.2754 O.2 1 UNL1111111111 -0.5288 12 C 2.8328 -0.0635 0.5528 C.ar 1 UNL1111111111 -0.1411 13 C 1.8021 0.5875 1.2324 C.ar 1 UNL1111111111 -0.0882 14 C 0.4950 0.4864 0.7656 C.ar 1 UNL1111111111 -0.1751 15 C 2.5561 -0.8403 -0.5721 C.ar 1 UNL1111111111 -0.1136 16 C 1.2498 -0.9319 -1.0429 C.ar 1 UNL1111111111 -0.1856 17 C 0.2191 -0.2600 -0.3818 C.ar 1 UNL1111111111 0.0111 18 C -1.1897 -0.3705 -0.9037 C.3 1 UNL1111111111 -0.0900 19 N -1.8742 0.9381 -0.8555 N.3 1 UNL1111111111 -0.8525 20 S -3.3615 1.0920 -1.7587 S.O2 1 UNL1111111111 2.3575 21 O -3.4057 -0.0089 -2.6925 O.2 1 UNL1111111111 -0.9194 22 O -3.3847 2.4722 -2.1833 O.2 1 UNL1111111111 -0.9084 23 C -4.6111 0.8416 -0.5621 C.ar 1 UNL1111111111 -0.4895 24 C -5.1639 -0.4181 -0.3900 C.ar 1 UNL1111111111 0.0929 25 C -5.0617 1.9305 0.2062 C.ar 1 UNL1111111111 0.0557 26 C -6.0551 1.7612 1.1501 C.ar 1 UNL1111111111 -0.3135 27 C -6.6116 0.4795 1.3310 C.ar 1 UNL1111111111 0.4183 28 O -7.5663 0.3849 2.2564 O.3 1 UNL1111111111 -0.4564 29 C -6.1691 -0.6203 0.5657 C.ar 1 UNL1111111111 -0.3682 30 C -6.7666 -1.9274 0.7845 C.2 1 UNL1111111111 0.6768 31 O -6.2330 -2.9001 0.0137 O.3 1 UNL1111111111 -0.5266 32 O -7.6576 -2.1909 1.5708 O.2 1 UNL1111111111 -0.5697 33 H 5.7545 2.1782 2.1804 H 1 UNL1111111111 0.1986 34 H 7.4679 2.4734 2.5108 H 1 UNL1111111111 0.1830 35 H 6.5897 3.5567 1.4251 H 1 UNL1111111111 0.1815 36 H 6.7044 -0.2213 1.6362 H 1 UNL1111111111 0.1897 37 H 7.5509 -0.1452 -1.3723 H 1 UNL1111111111 0.2083 38 H 8.5432 -0.6723 -0.0066 H 1 UNL1111111111 0.1955 39 H 5.5731 -2.9784 -1.5562 H 1 UNL1111111111 0.3598 40 H 5.0616 0.0200 -0.8349 H 1 UNL1111111111 0.3321 41 H 2.0270 1.1650 2.1330 H 1 UNL1111111111 0.1732 42 H -0.3165 0.9852 1.2982 H 1 UNL1111111111 0.1728 43 H 3.3538 -1.3822 -1.0829 H 1 UNL1111111111 0.1623 44 H 1.0366 -1.5283 -1.9293 H 1 UNL1111111111 0.1619 45 H -1.1952 -0.8105 -1.9333 H 1 UNL1111111111 0.1581 46 H -1.7607 -1.0859 -0.2576 H 1 UNL1111111111 0.1580 47 H -1.2273 1.7189 -0.9699 H 1 UNL1111111111 0.3045 48 H -4.8357 -1.2764 -1.0010 H 1 UNL1111111111 0.1924 49 H -4.6313 2.9310 0.0535 H 1 UNL1111111111 0.1759 50 H -6.4221 2.5883 1.7548 H 1 UNL1111111111 0.1868 51 H -7.9326 -0.5627 2.3315 H 1 UNL1111111111 0.3834 52 H -6.6534 -3.7896 0.1647 H 1 UNL1111111111 0.3652 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 9 1 9 4 36 1 10 5 6 1 11 5 37 1 12 5 38 1 13 6 7 1 14 6 8 2 15 7 39 1 16 9 10 am 17 9 40 1 18 10 11 2 19 10 12 1 20 12 13 ar 21 12 15 ar 22 13 14 ar 23 13 41 1 24 14 17 ar 25 14 42 1 26 15 16 ar 27 15 43 1 28 16 17 ar 29 16 44 1 30 17 18 1 31 18 19 1 32 18 45 1 33 18 46 1 34 19 20 1 35 19 47 1 36 20 21 2 37 20 22 2 38 20 23 1 39 23 24 ar 40 23 25 ar 41 24 29 ar 42 24 48 1 43 25 26 ar 44 25 49 1 45 26 27 ar 46 26 50 1 47 27 28 1 48 27 29 ar 49 28 51 1 50 29 30 1 51 30 31 1 52 30 32 2 53 31 52 1