@MOLECULE n-[(1-chloro-4-hydroxy-3-isoquinolinyl)carbonyl]-l-alanine 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0604 -0.7942 -0.4640 C.ar 1 UNK11 -0.1497 2 CL 1.8283 -2.7312 -1.3328 Cl 1 UNK11 -0.0311 3 C 2.7257 -0.3499 -0.3794 C.ar 1 UNK11 -0.0154 4 C 2.4592 0.9537 0.0941 C.ar 1 UNK11 -0.0816 5 C 3.5230 1.7982 0.4747 C.ar 1 UNK11 -0.0910 6 C 4.8213 1.3446 0.3855 C.ar 1 UNK11 -0.1523 7 C 5.0890 0.0433 -0.0854 C.ar 1 UNK11 -0.1080 8 C 1.5820 -1.1419 -0.7489 C.ar 1 UNK11 0.1128 9 N 0.3365 -0.7547 -0.6810 N.ar 1 UNK11 -0.2927 10 C 0.0674 0.5098 -0.2210 C.ar 1 UNK11 -0.1988 11 CB -4.3574 0.2605 -1.8843 C.3 2 ALA22 -0.4664 12 C 1.0856 1.3793 0.1678 C.ar 1 UNK11 0.3338 13 C -1.3444 0.9454 -0.1550 C.2 1 UNK11 0.6334 14 O -1.6285 2.0907 0.2101 O.2 1 UNK11 -0.6148 15 N -2.3180 0.0607 -0.5196 N.am 2 ALA22 -0.5332 16 CA -3.7233 0.4516 -0.5044 C.3 2 ALA22 0.0486 17 C -4.4589 -0.4541 0.4791 C.2 2 ALA22 0.6004 18 O -4.2204 -1.5920 0.7734 O.2 2 ALA22 -0.4850 19 OXT -5.5134 0.2147 1.0056 O.3 2 ALA22 -0.5592 20 O 0.8697 2.6113 0.6106 O.3 1 UNK11 -0.4454 21 H 4.2791 -1.7989 -0.8279 H 1 UNK11 0.1733 22 H 3.2970 2.8053 0.8360 H 1 UNK11 0.1795 23 H 5.6523 1.9865 0.6775 H 1 UNK11 0.1611 24 H 6.1241 -0.2958 -0.1482 H 1 UNK11 0.1590 25 HB1 -5.4180 0.5449 -1.8754 H 2 ALA22 0.1660 26 HB2 -3.8569 0.8891 -2.6345 H 2 ALA22 0.1711 27 HB3 -4.2904 -0.7776 -2.2351 H 2 ALA22 0.1636 28 H -2.0845 -0.8945 -0.7860 H 2 ALA22 0.3512 29 HA -3.8211 1.5312 -0.1742 H 2 ALA22 0.2110 30 H -0.1545 2.8141 0.6136 H 1 UNK11 0.4020 31 HXT -6.0431 -0.3147 1.6523 H 2 ALA22 0.3579 @BOND 1 1 3 ar 2 1 7 ar 3 1 21 1 4 2 8 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 4 12 ar 9 5 6 ar 10 5 22 1 11 6 7 ar 12 6 23 1 13 7 24 1 14 8 9 ar 15 9 10 ar 16 10 12 ar 17 10 13 1 18 11 16 1 19 11 25 1 20 11 26 1 21 11 27 1 22 12 20 1 23 13 14 2 24 13 15 am 25 15 16 1 26 15 28 1 27 16 17 1 28 16 29 1 29 17 18 2 30 17 19 1 31 19 31 1 32 20 30 1