[
  {
    "molid": "mol15394",
    "smiles": "CCN1CCCC1CNC(=O)c1c(OC)ccc(Cl)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-]",
        "std_free_energy": -5.783364295959473,
        "relative_population": 0.9560402657781476
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O",
        "std_free_energy": -7.516958713531494,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-]",
        "std_free_energy": 1.0428106784820557,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0700002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]