[
  {
    "molid": "mol4286",
    "smiles": "Cn1ccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnn1",
        "std_free_energy": -7.273071765899658,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[nH+]n1",
        "std_free_energy": 3.081083297729492,
        "relative_population": 0.6893172074069068
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccn[nH+]1",
        "std_free_energy": 3.8780124187469482,
        "relative_population": 0.31068279259309317
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]