[
  {
    "molid": "mol29393",
    "smiles": "CC(Br)C(=O)NC(Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -3.3046560287475586,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -9.865829467773438,
        "relative_population": 0.9996475634313098
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -1.19442880153656,
        "relative_population": 0.22098468639320906
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@H](Br)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": -2.45391583442688,
        "relative_population": 0.7786646299800908
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]