[
  {
    "molid": "mol29574",
    "smiles": "Nc1ccccc1-c1ccc(C(=O)O)o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccccc1-c1ccc(C(=O)O)o1",
        "std_free_energy": -3.330230951309204,
        "relative_population": 0.4761774445625279
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccccc1-c1ccc(C(=O)[O-])o1",
        "std_free_energy": -3.425593376159668,
        "relative_population": 0.523822555437472
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccccc1-c1ccc(C(=O)O)o1",
        "std_free_energy": 4.824792385101318,
        "relative_population": 0.9233038063583792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccccc1-c1ccc(C(O)=[OH+])o1",
        "std_free_energy": 7.312898635864258,
        "relative_population": 0.07669619364162077
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccccc1-c1ccc(C(=O)[O-])o1",
        "std_free_energy": -10.96486759185791,
        "relative_population": 0.9999999613248124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]