[
  {
    "molid": "mol6987",
    "smiles": "C=CCNc1nc(C)cc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCNc1nc(C)cc(C)n1",
        "std_free_energy": -6.481863975524902,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[NH2+]c1nc(C)cc(C)n1",
        "std_free_energy": -2.4694442749023438,
        "relative_population": 0.38312124728278335
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCNc1nc(C)cc(C)[nH+]1",
        "std_free_energy": -2.945765256881714,
        "relative_population": 0.6168787527172167
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]