[
  {
    "molid": "mol12974",
    "smiles": "Cn1cc(N)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc([NH3+])cc1C(=O)[O-]",
        "std_free_energy": -7.953336238861084,
        "relative_population": 0.9702614460426529
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc([NH3+])cc1C(=O)O",
        "std_free_energy": -0.8979567885398865,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc(N)cc1C(=O)[O-]",
        "std_free_energy": -6.530229091644287,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]