[
  {
    "molid": "mol19135",
    "smiles": "Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O",
        "std_free_energy": -5.499052047729492,
        "relative_population": 0.9539370448216374
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c2cc(CCCC[NH+]3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O",
        "std_free_energy": -7.008942127227783,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]