[
  {
    "molid": "mol3305",
    "smiles": "NC1CCCCCC1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H]1CCCCC[C@H]1N",
        "std_free_energy": -0.5405001044273376,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@@H]1CCCCC[C@H]1[NH3+]",
        "std_free_energy": -8.046321868896484,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H]1CCCCC[C@H]1[NH3+]",
        "std_free_energy": -8.328191757202148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.67,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]