[
  {
    "molid": "mol16447",
    "smiles": "Cc1c2c3cc(NC(=O)CN)ccc3nc-2n(C)c2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c2c3cc(NC(=O)C[NH3+])ccc3nc-2n(C)c2ccccc12",
        "std_free_energy": -8.019430160522461,
        "relative_population": 0.647360310426603
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c2c3cc(NC(=O)CN)ccc3[nH+]c-2n(C)c2ccccc12",
        "std_free_energy": -7.41197395324707,
        "relative_population": 0.35263968957339686
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c2c3cc(NC(=O)C[NH3+])ccc3[nH+]c-2n(C)c2ccccc12",
        "std_free_energy": -5.783258438110352,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]