[
  {
    "molid": "mol8468",
    "smiles": "CCc1cc(N)cc(CC)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc([NH3+])cc(CC)c1C(=O)[O-]",
        "std_free_energy": -4.381436347961426,
        "relative_population": 0.5806419987439932
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1cc(N)cc(CC)c1C(=O)O",
        "std_free_energy": -4.056026935577393,
        "relative_population": 0.4193580012560067
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc([NH3+])cc(CC)c1C(=O)O",
        "std_free_energy": 3.019239902496338,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1cc(N)cc(CC)c1C(=O)[O-]",
        "std_free_energy": -8.83929443359375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.756,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.579,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]