[
  {
    "molid": "mol17079",
    "smiles": "NCC(CC(=O)O)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1",
        "std_free_energy": -10.897008895874023,
        "relative_population": 0.9999543229686519
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@@H](CC(=O)O)c1ccc(Cl)cc1",
        "std_free_energy": -5.1986894607543945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@@H](CC(=O)[O-])c1ccc(Cl)cc1",
        "std_free_energy": -4.045610427856445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]