@MOLECULE n-[(4s)-4-amino-4-carboxybutyl]-n,n-dimethylmethanaminium 31 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0821 -1.6590 0.7464 O.3 1 UNL1111 -0.5607 2 OXT 3.2233 -0.9661 -1.0399 O.2 1 UNL1111 -0.5144 3 N -2.8201 -0.0469 -0.0559 N.4 1 UNL1111 -0.0454 4 N 3.2893 1.6549 0.1493 N.3 1 UNL1111 -0.6302 5 C -1.5620 0.8208 -0.4049 C.3 1 UNL1111 -0.2451 6 C -0.2875 0.3400 0.2857 C.3 1 UNL1111 -0.2815 7 C 0.9122 1.1524 -0.2148 C.3 1 UNL1111 -0.2856 8 C -2.6505 -1.4833 -0.5630 C.3 1 UNL1111 -0.3804 9 C -3.0745 -0.0727 1.4561 C.3 1 UNL1111 -0.3840 10 C -4.0477 0.5783 -0.7530 C.3 1 UNL1111 -0.3958 11 CA 2.2212 0.6963 0.4585 C.3 1 UNL1111 0.0028 12 C 2.5757 -0.6927 -0.0648 C.2 1 UNL1111 0.5804 13 H -1.7941 1.8574 -0.1139 H 1 UNL1111 0.1258 14 H -1.4495 0.7936 -1.5005 H 1 UNL1111 0.1277 15 H -0.3834 0.4386 1.3835 H 1 UNL1111 0.1428 16 H -0.1267 -0.7391 0.0958 H 1 UNL1111 0.1493 17 H 0.9967 1.0803 -1.3159 H 1 UNL1111 0.1506 18 H 0.7601 2.2311 0.0025 H 1 UNL1111 0.1679 19 H -2.4174 -1.4728 -1.6315 H 1 UNL1111 0.1382 20 H -1.8368 -1.9799 -0.0274 H 1 UNL1111 0.1378 21 H -3.5716 -2.0503 -0.4047 H 1 UNL1111 0.1329 22 H -2.2576 -0.5896 1.9670 H 1 UNL1111 0.1381 23 H -3.1410 0.9504 1.8349 H 1 UNL1111 0.1357 24 H -4.0096 -0.5953 1.6732 H 1 UNL1111 0.1329 25 H -4.1991 1.5965 -0.3885 H 1 UNL1111 0.1342 26 H -3.8836 0.6043 -1.8325 H 1 UNL1111 0.1354 27 H -4.9419 -0.0118 -0.5423 H 1 UNL1111 0.1337 28 HA 2.0861 0.6613 1.5743 H 1 UNL1111 0.1779 29 H1 3.4502 1.7449 -0.8439 H 1 UNL1111 0.2658 30 H2 4.1588 1.4277 0.6047 H 1 UNL1111 0.2585 31 H 2.2884 -2.5789 0.4478 H 1 UNL1111 0.3549 @BOND 1 1 12 1 2 1 31 1 3 2 12 2 4 3 5 1 5 3 8 1 6 3 9 1 7 3 10 1 8 4 11 1 9 4 29 1 10 4 30 1 11 5 6 1 12 5 13 1 13 5 14 1 14 6 7 1 15 6 15 1 16 6 16 1 17 7 11 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 12 1 30 11 28 1