[
  {
    "molid": "mol7453",
    "smiles": "Cn1cc(-c2ccc(F)cc2)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(-c2ccc(F)cc2)cnc1=N",
        "std_free_energy": -1.3330576419830322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc(F)cc2)cnc1=[NH2+]",
        "std_free_energy": -8.854296684265137,
        "relative_population": 0.6657852087253305
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc(F)cc2)c[nH+]c1=N",
        "std_free_energy": -8.16511344909668,
        "relative_population": 0.3342147912746694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]