[
  {
    "molid": "mol15093",
    "smiles": "CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC",
        "std_free_energy": -6.933047771453857,
        "relative_population": 0.9910623345023272
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC",
        "std_free_energy": -5.5331573486328125,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC",
        "std_free_energy": -0.7842622399330139,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]