[
  {
    "molid": "mol17541",
    "smiles": "COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1",
        "std_free_energy": -5.164340972900391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(F)cc(N2CC[NH+](CCCCNC(=O)c3ccc4nonc4c3)CC2)c1",
        "std_free_energy": -8.8742036819458,
        "relative_population": 0.9515136271306365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]