@MOLECULE l-alloisoleucine 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6492 -0.2590 0.0334 C.2 1 ILE111111111111 0.6316 2 CA -0.3831 0.1461 -0.7004 C.3 1 ILE111111111111 -0.0344 3 CB 0.8310 -0.1702 0.2209 C.3 1 ILE111111111111 -0.1312 4 CG1 2.1315 -0.0773 -0.5976 C.3 1 ILE111111111111 -0.2608 5 CD1 3.2946 -0.7616 0.1196 C.3 1 ILE111111111111 -0.4361 6 O -2.2786 0.3568 0.8501 O.2 1 ILE111111111111 -0.5022 7 OXT -2.0089 -1.5164 -0.3300 O.3 1 ILE111111111111 -0.5639 8 N -0.5460 1.5515 -1.1026 N.3 1 ILE111111111111 -0.6265 9 HA -0.2950 -0.4611 -1.6475 H 1 ILE111111111111 0.1813 10 HB 0.7159 -1.2248 0.5795 H 1 ILE111111111111 0.1529 11 CG2 0.8728 0.7605 1.4321 C.3 1 ILE111111111111 -0.4596 12 HG11 2.3849 0.9808 -0.7962 H 1 ILE111111111111 0.1345 13 HG12 1.9898 -0.5456 -1.5919 H 1 ILE111111111111 0.1387 14 HD11 3.1078 -1.8327 0.2597 H 1 ILE111111111111 0.1460 15 HD12 3.4729 -0.3264 1.1096 H 1 ILE111111111111 0.1466 16 HD13 4.2248 -0.6638 -0.4520 H 1 ILE111111111111 0.1429 17 HXT -2.8323 -1.8393 0.1108 H 1 ILE111111111111 0.3561 18 H1 0.2999 1.9209 -1.5070 H 1 ILE111111111111 0.2571 19 H2 -0.8267 2.1396 -0.3285 H 1 ILE111111111111 0.2658 20 HG21 1.6028 0.4127 2.1733 H 1 ILE111111111111 0.1527 21 HG22 -0.0999 0.8125 1.9418 H 1 ILE111111111111 0.1641 22 HG23 1.1556 1.7826 1.1602 H 1 ILE111111111111 0.1444 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 6 2 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 17 7 1 17 8 18 1 18 8 19 1 19 11 20 1 20 11 21 1 21 11 22 1