[
  {
    "molid": "mol3208",
    "smiles": "CCN(CC)CCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCCN",
        "std_free_energy": 1.4049434661865234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCC[NH3+]",
        "std_free_energy": -7.0954790115356445,
        "relative_population": 0.4127423378539756
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCN",
        "std_free_energy": -7.448119163513184,
        "relative_population": 0.5872576621460244
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCC[NH3+]",
        "std_free_energy": -14.167665481567383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]