@MOLECULE 4-[[(2R)-2-carboxypropyl]amino]benzoic acid 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7378 0.6222 1.4675 O.3 1 UNL111111111 -0.5680 2 O 5.0411 1.1210 -0.6838 O.2 1 UNL111111111 -0.4820 3 O -5.3177 -0.6185 0.1652 O.3 1 UNL111111111 -0.5694 4 O -4.9951 1.5332 -0.2932 O.2 1 UNL111111111 -0.5251 5 N 0.9625 -0.8758 0.1214 N.pl3 1 UNL111111111 -0.5340 6 C 3.4032 -0.5845 -0.0365 C.3 1 UNL111111111 -0.1786 7 C 2.0320 0.1256 0.0439 C.3 1 UNL111111111 -0.0743 8 C 3.6061 -1.2719 -1.3826 C.3 1 UNL111111111 -0.4407 9 C -0.3667 -0.5063 0.1247 C.ar 1 UNL111111111 0.3179 10 C 4.4707 0.4665 0.1444 C.2 1 UNL111111111 0.6228 11 C -0.7886 0.8077 -0.1748 C.ar 1 UNL111111111 -0.3395 12 C -1.3323 -1.5117 0.3828 C.ar 1 UNL111111111 -0.3483 13 C -3.0937 0.0971 0.0111 C.ar 1 UNL111111111 -0.2663 14 C -2.1420 1.0957 -0.2318 C.ar 1 UNL111111111 0.0228 15 C -2.6791 -1.2050 0.3180 C.ar 1 UNL111111111 0.0311 16 C -4.5050 0.4543 -0.0640 C.2 1 UNL111111111 0.6642 17 H 3.4860 -1.3359 0.7928 H 1 UNL111111111 0.1766 18 H 2.0009 0.8029 0.9315 H 1 UNL111111111 0.1491 19 H 1.8787 0.7564 -0.8658 H 1 UNL111111111 0.1646 20 H 1.2179 -1.7743 0.5021 H 1 UNL111111111 0.3073 21 H 3.6893 -0.5438 -2.2041 H 1 UNL111111111 0.1715 22 H 4.5215 -1.8763 -1.3985 H 1 UNL111111111 0.1555 23 H 2.7651 -1.9346 -1.6266 H 1 UNL111111111 0.1636 24 H -0.0651 1.5925 -0.3647 H 1 UNL111111111 0.1657 25 H -1.0152 -2.5213 0.6209 H 1 UNL111111111 0.1609 26 H -2.4792 2.1116 -0.4666 H 1 UNL111111111 0.1696 27 H -3.4275 -1.9813 0.5084 H 1 UNL111111111 0.1696 28 H 5.4324 1.2993 1.6612 H 1 UNL111111111 0.3595 29 H -6.2773 -0.3896 0.1180 H 1 UNL111111111 0.3540 @BOND 1 1 10 1 2 1 28 1 3 2 10 2 4 3 16 1 5 3 29 1 6 4 16 2 7 5 7 1 8 5 9 1 9 5 20 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 17 1 14 7 18 1 15 7 19 1 16 8 21 1 17 8 22 1 18 8 23 1 19 9 11 ar 20 9 12 ar 21 11 14 ar 22 11 24 1 23 12 15 ar 24 12 25 1 25 13 14 ar 26 13 15 ar 27 13 16 1 28 14 26 1 29 15 27 1