@MOLECULE threitol 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.7553 1.2372 0.7419 O.3 1 UNL11111111 -0.5538 2 O 0.7159 -1.1719 0.7641 O.3 1 UNL11111111 -0.5664 3 O -3.0719 -0.0450 -0.3057 O.3 1 UNL11111111 -0.5417 4 O 3.0435 0.0026 -0.1649 O.3 1 UNL11111111 -0.5434 5 C -0.6945 0.3425 -0.3444 C.3 1 UNL11111111 0.0715 6 C 0.6822 -0.3467 -0.3854 C.3 1 UNL11111111 0.0428 7 C -1.8224 -0.6921 -0.2026 C.3 1 UNL11111111 -0.0425 8 C 1.8181 0.6858 -0.3246 C.3 1 UNL11111111 -0.0561 9 H -0.8563 1.0069 -1.2237 H 1 UNL11111111 0.1571 10 H 0.7781 -1.0175 -1.2668 H 1 UNL11111111 0.1308 11 H -1.8344 -1.4255 -1.0276 H 1 UNL11111111 0.1459 12 H -1.7717 -1.2273 0.7641 H 1 UNL11111111 0.1411 13 H 1.8444 1.3421 -1.2087 H 1 UNL11111111 0.1291 14 H 1.7596 1.3108 0.5906 H 1 UNL11111111 0.1697 15 H -0.5218 0.7702 1.5765 H 1 UNL11111111 0.3326 16 H 1.6489 -1.2986 1.0561 H 1 UNL11111111 0.3436 17 H -3.0826 0.7478 0.2758 H 1 UNL11111111 0.3257 18 H 3.3090 -0.4458 -0.9924 H 1 UNL11111111 0.3139 @BOND 1 10 6 1 2 9 5 1 3 13 8 1 4 11 7 1 5 18 4 1 6 6 5 1 7 6 8 1 8 6 2 1 9 5 7 1 10 5 1 1 11 8 4 1 12 8 14 1 13 3 7 1 14 3 17 1 15 7 12 1 16 1 15 1 17 2 16 1