@MOLECULE n-isobutylglycine 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0094 -0.2166 -0.3864 N.3 1 UNL1111111111 -0.5297 2 C 1.2439 -0.7167 0.2255 C.3 1 UNL1111111111 -0.1257 3 C 2.4426 0.0916 -0.3240 C.3 1 UNL1111111111 -0.0758 4 C 2.5649 1.4396 0.3925 C.3 1 UNL1111111111 -0.4580 5 C 3.7282 -0.7209 -0.1414 C.3 1 UNL1111111111 -0.4572 6 C -1.1998 -0.7671 0.2958 C.3 1 UNL1111111111 -0.1855 7 C -2.3831 0.1213 0.0118 C.2 1 UNL1111111111 0.6331 8 O -2.3999 1.3059 -0.1906 O.2 1 UNL1111111111 -0.5014 9 O -3.5290 -0.6047 0.0534 O.3 1 UNL1111111111 -0.5609 10 H -0.0387 0.8065 -0.3989 H 1 UNL1111111111 0.2748 11 H 1.2362 -0.6816 1.3346 H 1 UNL1111111111 0.1154 12 H 1.3445 -1.7871 -0.0652 H 1 UNL1111111111 0.1440 13 H 2.2789 0.2700 -1.4168 H 1 UNL1111111111 0.1518 14 H 1.6481 2.0328 0.3054 H 1 UNL1111111111 0.1451 15 H 2.7780 1.3130 1.4592 H 1 UNL1111111111 0.1446 16 H 3.3774 2.0404 -0.0330 H 1 UNL1111111111 0.1483 17 H 3.6983 -1.6532 -0.7161 H 1 UNL1111111111 0.1450 18 H 4.6029 -0.1564 -0.4849 H 1 UNL1111111111 0.1489 19 H 3.8998 -0.9812 0.9083 H 1 UNL1111111111 0.1437 20 H -1.3761 -1.7965 -0.1080 H 1 UNL1111111111 0.1873 21 H -1.0887 -0.8744 1.4008 H 1 UNL1111111111 0.1538 22 H -4.3440 -0.0721 -0.1234 H 1 UNL1111111111 0.3584 @BOND 1 1 6 1 2 1 10 1 3 2 3 1 4 2 1 1 5 2 11 1 6 2 12 1 7 3 4 1 8 3 13 1 9 4 14 1 10 4 15 1 11 4 16 1 12 5 3 1 13 5 17 1 14 5 18 1 15 5 19 1 16 6 20 1 17 6 21 1 18 7 8 2 19 7 6 1 20 9 7 1 21 9 22 1