[
  {
    "molid": "mol17156",
    "smiles": "CN1CCN(CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
        "std_free_energy": -8.155108451843262,
        "relative_population": 0.546138028982396
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+](CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
        "std_free_energy": -7.970029830932617,
        "relative_population": 0.45386197101760406
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1",
        "std_free_energy": -3.416627883911133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]