[
  {
    "molid": "mol7112",
    "smiles": "Cn1cc(-c2ccc(N)cc2)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(-c2ccc(N)cc2)cnc1=N",
        "std_free_energy": -1.234544038772583,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc(N)cc2)c[nH+]c1=N",
        "std_free_energy": -8.932305335998535,
        "relative_population": 0.32257190920820633
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc(N)cc2)cnc1=[NH2+]",
        "std_free_energy": -9.568436622619629,
        "relative_population": 0.6093893390907529
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc([NH3+])cc2)cnc1=N",
        "std_free_energy": -7.376056671142578,
        "relative_population": 0.0680387517010407
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cc(-c2ccc([NH3+])cc2)c[nH+]c1=N",
        "std_free_energy": -2.5930418968200684,
        "relative_population": 0.895541268562652
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1cc(-c2ccc([NH3+])cc2)cnc1=[NH2+]",
        "std_free_energy": -0.4377075731754303,
        "relative_population": 0.10376139466480813
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]