[
  {
    "molid": "mol14641",
    "smiles": "CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc([NH3+])cc3)C(=O)N2[C@@H]1C(=O)[O-]",
        "std_free_energy": -6.45261287689209,
        "relative_population": 0.98536737482564
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.568917274475098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]