@MOLECULE (3s)-3-benzyl-l-aspartic acid 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1452 -2.3603 1.4659 O.3 1 UNL1111111111 -0.5722 2 O 0.0582 -2.6687 -0.3848 O.2 1 UNL1111111111 -0.4946 3 O -2.2684 1.8661 1.3390 O.3 1 UNL1111111111 -0.5501 4 OXT -2.7564 2.0841 -0.8300 O.2 1 UNL1111111111 -0.5060 5 N -2.7894 -0.7419 -1.1449 N.3 1 UNL1111111111 -0.6226 6 C -0.7371 -0.4221 0.2147 C.3 1 UNL1111111111 -0.1799 7 C 0.1019 0.1230 -0.9521 C.3 1 UNL1111111111 -0.2953 8 CA -2.2520 -0.1371 0.0725 C.3 1 UNL1111111111 0.0005 9 C 1.5185 0.3350 -0.5079 C.ar 1 UNL1111111111 -0.0043 10 C -0.5422 -1.9150 0.3299 C.2 1 UNL1111111111 0.6583 11 C -2.4574 1.3768 0.0937 C.2 1 UNL1111111111 0.5751 12 C 1.9009 1.5573 0.0482 C.ar 1 UNL1111111111 -0.1707 13 C 2.4532 -0.6935 -0.6365 C.ar 1 UNL1111111111 -0.1585 14 C 3.2129 1.7459 0.4773 C.ar 1 UNL1111111111 -0.1418 15 C 3.7639 -0.5022 -0.2057 C.ar 1 UNL1111111111 -0.1415 16 C 4.1450 0.7171 0.3522 C.ar 1 UNL1111111111 -0.1557 17 H -0.3879 0.0527 1.1769 H 1 UNL1111111111 0.1982 18 H -0.3291 1.0707 -1.3376 H 1 UNL1111111111 0.1631 19 H 0.0643 -0.5805 -1.8152 H 1 UNL1111111111 0.1796 20 HA -2.7868 -0.5893 0.9619 H 1 UNL1111111111 0.1979 21 H1 -2.3880 -0.3564 -1.9877 H 1 UNL1111111111 0.2700 22 H2 -3.7942 -0.6821 -1.1985 H 1 UNL1111111111 0.2655 23 H 1.1785 2.3640 0.1463 H 1 UNL1111111111 0.1502 24 H 2.1537 -1.6508 -1.0680 H 1 UNL1111111111 0.1730 25 H 3.5100 2.6985 0.9104 H 1 UNL1111111111 0.1468 26 H 4.4903 -1.3067 -0.3053 H 1 UNL1111111111 0.1505 27 H 5.1685 0.8658 0.6885 H 1 UNL1111111111 0.1484 28 H -1.0787 -3.3378 1.5918 H 1 UNL1111111111 0.3575 29 H -2.3865 2.8469 1.4100 H 1 UNL1111111111 0.3589 @BOND 1 1 10 1 2 1 28 1 3 2 10 2 4 3 11 1 5 3 29 1 6 4 11 2 7 5 8 1 8 5 21 1 9 5 22 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 17 1 14 7 9 1 15 7 18 1 16 7 19 1 17 8 11 1 18 8 20 1 19 9 12 ar 20 9 13 ar 21 12 14 ar 22 12 23 1 23 13 15 ar 24 13 24 1 25 14 16 ar 26 14 25 1 27 15 16 ar 28 15 26 1 29 16 27 1