@MOLECULE 4-[(s)-amino(carboxy)methyl]-3-methylbenzoic acid 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7132 -0.9812 1.6072 O.3 1 UNL1111111111 -0.5406 2 OXT 3.7643 -1.3662 -0.3264 O.2 1 UNL1111111111 -0.5071 3 O -3.7886 -1.6045 -0.2699 O.3 1 UNL1111111111 -0.5557 4 O -4.2866 0.4979 0.2644 O.2 1 UNL1111111111 -0.5008 5 N 2.6668 0.9674 -1.4897 N.3 1 UNL1111111111 -0.6165 6 C 0.7623 0.3261 -0.1084 C.ar 1 UNL1111111111 -0.0090 7 CA 2.2551 0.5538 -0.1401 C.3 1 UNL1111111111 -0.0166 8 C -0.1071 1.3875 0.1797 C.ar 1 UNL1111111111 0.0392 9 C 0.2519 -0.9424 -0.3927 C.ar 1 UNL1111111111 -0.1785 10 C -1.4830 1.1501 0.2122 C.ar 1 UNL1111111111 -0.1181 11 C -1.9824 -0.1255 -0.0514 C.ar 1 UNL1111111111 -0.1279 12 C -1.1193 -1.1762 -0.3619 C.ar 1 UNL1111111111 -0.0835 13 C 0.4013 2.7630 0.4403 C.3 1 UNL1111111111 -0.4568 14 C 2.9973 -0.7012 0.3175 C.2 1 UNL1111111111 0.5755 15 C -3.4392 -0.3196 0.0083 C.2 1 UNL1111111111 0.6397 16 HA 2.5443 1.3852 0.5712 H 1 UNL1111111111 0.1894 17 H 0.9240 -1.7654 -0.6389 H 1 UNL1111111111 0.1629 18 H -2.1772 1.9639 0.4437 H 1 UNL1111111111 0.1771 19 H -1.5157 -2.1716 -0.5770 H 1 UNL1111111111 0.1787 20 H 0.9326 2.8255 1.4015 H 1 UNL1111111111 0.1614 21 H 1.1027 3.0867 -0.3494 H 1 UNL1111111111 0.1804 22 H -0.4008 3.5133 0.4716 H 1 UNL1111111111 0.1590 23 H1 2.2386 0.4019 -2.2089 H 1 UNL1111111111 0.2642 24 H2 3.6708 0.9386 -1.6079 H 1 UNL1111111111 0.2681 25 H 3.1805 -1.7827 1.9576 H 1 UNL1111111111 0.3583 26 H -4.7658 -1.7574 -0.2367 H 1 UNL1111111111 0.3570 @BOND 1 1 14 1 2 1 25 1 3 2 14 2 4 3 15 1 5 3 26 1 6 4 15 2 7 5 7 1 8 5 23 1 9 5 24 1 10 6 7 1 11 6 8 ar 12 6 9 ar 13 7 14 1 14 7 16 1 15 8 10 ar 16 8 13 1 17 9 12 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 19 1 24 13 20 1 25 13 21 1 26 13 22 1