[
  {
    "molid": "mol8469",
    "smiles": "Cc1cc(N)cc(C)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)cc(C)c1C(=O)O",
        "std_free_energy": -4.163247108459473,
        "relative_population": 0.3617158735527687
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([NH3+])cc(C)c1C(=O)[O-]",
        "std_free_energy": -4.731171607971191,
        "relative_population": 0.6382841264472313
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])cc(C)c1C(=O)O",
        "std_free_energy": 2.9760961532592773,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(N)cc(C)c1C(=O)[O-]",
        "std_free_energy": -8.921907424926758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.699,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.488,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]