[
  {
    "molid": "mol3129",
    "smiles": "OCCCNCCCl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCCNCCCl",
        "std_free_energy": -4.23278284072876,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCC[NH2+]CCCl",
        "std_free_energy": -8.07061767578125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]