@MOLECULE gamma-aminobutyric acid 16 15 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.6651 0.7304 0.0331 O.3 1 UNL1 -0.5696 2 O -1.7427 -1.2970 -0.0185 O.2 1 UNL1 -0.5026 3 N 3.4024 -0.2711 0.0196 N.3 1 UNL1 -0.6376 4 C 0.8808 -0.2431 0.0218 C.3 1 UNL1 -0.3133 5 C -0.3268 0.6912 -0.0348 C.3 1 UNL1 -0.3426 6 C 2.1921 0.5663 -0.0233 C.3 1 UNL1 -0.0985 7 C -1.5919 -0.1050 -0.0076 C.2 1 UNL1 0.6454 8 H 0.8424 -0.8637 0.9386 H 1 UNL1 0.1553 9 H 0.8449 -0.9658 -0.8176 H 1 UNL1 0.1574 10 H -0.3024 1.3225 -0.9510 H 1 UNL1 0.1826 11 H -0.3153 1.4136 0.8114 H 1 UNL1 0.1830 12 H 2.2352 1.1832 -0.9486 H 1 UNL1 0.1429 13 H 2.2373 1.2791 0.8300 H 1 UNL1 0.1428 14 H 3.4582 -0.8996 -0.7644 H 1 UNL1 0.2489 15 H 3.4661 -0.8050 0.8702 H 1 UNL1 0.2487 16 H -3.5342 0.2604 0.0508 H 1 UNL1 0.3571 @BOND 1 10 5 1 2 12 6 1 3 9 4 1 4 14 3 1 5 5 7 1 6 5 4 1 7 5 11 1 8 6 3 1 9 6 4 1 10 6 13 1 11 2 7 2 12 7 1 1 13 3 15 1 14 4 8 1 15 1 16 1