[
  {
    "molid": "mol7184",
    "smiles": "CCCCNc1nc(C)cc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1nc(C)cc(C)n1",
        "std_free_energy": -5.372121810913086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1nc(C)cc(C)n1",
        "std_free_energy": -3.1651113033294678,
        "relative_population": 0.4463579575780564
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1nc(C)cc(C)[nH+]1",
        "std_free_energy": -3.3805084228515625,
        "relative_population": 0.5536420424219436
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]