@MOLECULE (3s)-3-(benzyloxy)-l-aspartic acid 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.2445 -0.3186 -0.0164 O.3 1 UNL1111111 -0.3635 2 O 1.7157 -2.8040 -0.7124 O.3 1 UNL1111111 -0.5589 3 O 2.3389 2.1527 -1.5144 O.3 1 UNL1111111 -0.5856 4 O 2.6630 -2.0548 1.1635 O.2 1 UNL1111111 -0.4942 5 OXT 0.9601 2.7531 0.1356 O.2 1 UNL1111111 -0.4628 6 N 2.1511 0.7680 1.7670 N.3 1 UNL1111111 -0.6110 7 C 1.5882 -0.4791 -0.3933 C.3 1 UNL1111111 -0.0272 8 CA 2.3225 0.6988 0.3170 C.3 1 UNL1111111 -0.0155 9 C -0.7013 -0.8936 -0.9240 C.3 1 UNL1111111 -0.0575 10 C -2.0255 -0.4241 -0.4030 C.ar 1 UNL1111111 -0.0331 11 C 2.0675 -1.8192 0.1477 C.2 1 UNL1111111 0.6036 12 C 1.7692 1.9800 -0.2886 C.2 1 UNL1111111 0.6331 13 C -3.1314 -1.2733 -0.4511 C.ar 1 UNL1111111 -0.1614 14 C -2.1479 0.8633 0.1211 C.ar 1 UNL1111111 -0.1387 15 C -4.3644 -0.8290 0.0209 C.ar 1 UNL1111111 -0.1449 16 C -3.3814 1.2989 0.6006 C.ar 1 UNL1111111 -0.1428 17 C -4.4897 0.4555 0.5487 C.ar 1 UNL1111111 -0.1449 18 H 1.7304 -0.4294 -1.4997 H 1 UNL1111111 0.1744 19 HA 3.4275 0.6226 0.1004 H 1 UNL1111111 0.1905 20 H -0.5872 -1.9944 -0.9055 H 1 UNL1111111 0.1472 21 H -0.5157 -0.5222 -1.9504 H 1 UNL1111111 0.1375 22 H1 2.4533 -0.0939 2.2067 H 1 UNL1111111 0.2818 23 H2 1.1936 0.9657 2.0325 H 1 UNL1111111 0.2749 24 H -3.0350 -2.2791 -0.8531 H 1 UNL1111111 0.1500 25 H -1.2800 1.5264 0.1618 H 1 UNL1111111 0.1745 26 H -5.2293 -1.4880 -0.0183 H 1 UNL1111111 0.1491 27 H -3.4769 2.3013 1.0146 H 1 UNL1111111 0.1548 28 H -5.4530 0.7986 0.9215 H 1 UNL1111111 0.1499 29 H 1.9685 -3.7132 -0.4110 H 1 UNL1111111 0.3606 30 H 2.0427 2.9699 -1.9818 H 1 UNL1111111 0.3600 @BOND 1 30 3 1 2 21 9 1 3 3 12 1 4 18 7 1 5 9 20 1 6 9 10 1 7 9 1 1 8 24 13 1 9 2 29 1 10 2 11 1 11 13 10 ar 12 13 15 ar 13 10 14 ar 14 7 1 1 15 7 11 1 16 7 8 1 17 12 5 2 18 12 8 1 19 26 15 1 20 15 17 ar 21 19 8 1 22 14 25 1 23 14 16 ar 24 11 4 2 25 8 6 1 26 17 16 ar 27 17 28 1 28 16 27 1 29 6 23 1 30 6 22 1