[
  {
    "molid": "mol16448",
    "smiles": "Cc1c2c3cc(NC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c2c3cc(NC(=O)[C@@H]4CCCN4)ccc3[nH+]c-2n(C)c2ccccc12",
        "std_free_energy": -7.4718546867370605,
        "relative_population": 0.3322224891565005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c2c3cc(NC(=O)[C@@H]4CCC[NH2+]4)ccc3nc-2n(C)c2ccccc12",
        "std_free_energy": -8.170004844665527,
        "relative_population": 0.6677775108434996
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c2c3cc(NC(=O)[C@@H]4CCC[NH2+]4)ccc3[nH+]c-2n(C)c2ccccc12",
        "std_free_energy": -5.241596221923828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]