[
  {
    "molid": "mol5904",
    "smiles": "CCC(N)(CC)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(N)(CC)CN",
        "std_free_energy": -0.5672025680541992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC([NH3+])(CC)CN",
        "std_free_energy": -8.105031967163086,
        "relative_population": 0.4395918111669543
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(N)(CC)C[NH3+]",
        "std_free_energy": -8.347850799560547,
        "relative_population": 0.5604081888330457
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC([NH3+])(CC)C[NH3+]",
        "std_free_energy": -7.916767120361328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]