[
  {
    "molid": "mol7527",
    "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -7.004611015319824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -3.013026237487793,
        "relative_population": 0.16219600368714085
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -3.537130117416382,
        "relative_population": 0.27394007637977297
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -4.259033679962158,
        "relative_population": 0.5638639199330862
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]