[
  {
    "molid": "mol8525",
    "smiles": "CCNc1ccccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ccccc1C(=O)O",
        "std_free_energy": -4.536887168884277,
        "relative_population": 0.08186774811213539
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH2+]c1ccccc1C(=O)[O-]",
        "std_free_energy": -6.954123497009277,
        "relative_population": 0.9181322518878646
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]c1ccccc1C(=O)O",
        "std_free_energy": 2.3407883644104004,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1ccccc1C(=O)[O-]",
        "std_free_energy": -7.131124973297119,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]