[
  {
    "molid": "mol2766",
    "smiles": "C1=C(c2ccc3ccccc3c2)N2CCN=C2c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=C(c2ccc3ccccc3c2)N2CCN=C2c2ccccc21",
        "std_free_energy": -1.8409444093704224,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=C(c2ccc3ccccc3c2)N2CC[NH+]=C2c2ccccc21",
        "std_free_energy": -7.563365459442139,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]