@MOLECULE (2r)-2-(dimethylammonio)-3-phenylpropanoate 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.4579 1.5684 -1.4626 O.3 1 UNL111111111 -0.5759 2 O -0.9796 2.0645 0.6542 O.2 1 UNL111111111 -0.4908 3 N -2.4577 -0.8369 0.3726 N.3 1 UNL111111111 -0.3764 4 C -1.1426 -0.2938 -0.0616 C.3 1 UNL111111111 -0.0207 5 C -0.1070 -0.6610 1.0278 C.3 1 UNL111111111 -0.2986 6 C 1.2804 -0.4388 0.5153 C.ar 1 UNL111111111 -0.0068 7 C -1.1786 1.2214 -0.1763 C.2 1 UNL111111111 0.6236 8 C -2.6548 -2.1933 -0.1863 C.3 1 UNL111111111 -0.2818 9 C -3.5882 0.0390 0.0019 C.3 1 UNL111111111 -0.2928 10 C 1.9167 -1.4291 -0.2356 C.ar 1 UNL111111111 -0.1733 11 C 1.9371 0.7658 0.7742 C.ar 1 UNL111111111 -0.1619 12 C 3.2025 -1.2117 -0.7254 C.ar 1 UNL111111111 -0.1390 13 C 3.2228 0.9804 0.2818 C.ar 1 UNL111111111 -0.1361 14 C 3.8568 -0.0078 -0.4692 C.ar 1 UNL111111111 -0.1586 15 H -0.8160 -0.7131 -1.0534 H 1 UNL111111111 0.1615 16 H -0.3085 -0.0673 1.9470 H 1 UNL111111111 0.1820 17 H -0.2566 -1.7131 1.3471 H 1 UNL111111111 0.1677 18 H -1.8074 -2.8378 0.0991 H 1 UNL111111111 0.1465 19 H -2.7676 -2.2256 -1.2803 H 1 UNL111111111 0.1251 20 H -3.5593 -2.6305 0.2705 H 1 UNL111111111 0.1499 21 H -4.5356 -0.4527 0.2780 H 1 UNL111111111 0.1490 22 H -3.6340 0.3043 -1.0660 H 1 UNL111111111 0.1362 23 H -3.5316 0.9660 0.6016 H 1 UNL111111111 0.1576 24 H 1.4111 -2.3703 -0.4377 H 1 UNL111111111 0.1478 25 H 1.4387 1.5420 1.3561 H 1 UNL111111111 0.1690 26 H 3.6972 -1.9839 -1.3100 H 1 UNL111111111 0.1451 27 H 3.7320 1.9211 0.4830 H 1 UNL111111111 0.1491 28 H 4.8594 0.1593 -0.8545 H 1 UNL111111111 0.1468 29 H -1.4545 2.5423 -1.6258 H 1 UNL111111111 0.3557 @BOND 1 29 1 1 2 1 7 1 3 26 12 1 4 19 8 1 5 22 9 1 6 15 4 1 7 28 14 1 8 12 14 ar 9 12 10 ar 10 14 13 ar 11 24 10 1 12 10 6 ar 13 8 18 1 14 8 20 1 15 8 3 1 16 7 4 1 17 7 2 2 18 4 3 1 19 4 5 1 20 9 21 1 21 9 3 1 22 9 23 1 23 13 27 1 24 13 11 ar 25 6 11 ar 26 6 5 1 27 11 25 1 28 5 17 1 29 5 16 1