[
  {
    "molid": "mol7125",
    "smiles": "Cn1cc(Nc2ccccc2)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(Nc2ccccc2)cnc1=N",
        "std_free_energy": -2.0988755226135254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc([NH2+]c2ccccc2)cnc1=N",
        "std_free_energy": -7.577840805053711,
        "relative_population": 0.13694124047513437
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(Nc2ccccc2)cnc1=[NH2+]",
        "std_free_energy": -8.896112442016602,
        "relative_population": 0.5117435236418956
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cc(Nc2ccccc2)c[nH+]c1=N",
        "std_free_energy": -8.519972801208496,
        "relative_population": 0.3513152358829701
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]