[
  {
    "molid": "mol12778",
    "smiles": "N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]",
        "std_free_energy": -8.166040420532227,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]",
        "std_free_energy": -8.206698417663574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3600001335144,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]