[
  {
    "molid": "mol7295",
    "smiles": "Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1",
        "std_free_energy": -5.9529900550842285,
        "relative_population": 0.9999850507492546
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)[nH+]1",
        "std_free_energy": 5.200343608856201,
        "relative_population": 0.2915842823570912
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(O)c(NC(=O)C(F)(F)F)c(N)[nH+]1",
        "std_free_energy": 4.822606563568115,
        "relative_population": 0.42541541669962774
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(O)c1NC(=O)C(F)(F)F",
        "std_free_energy": 5.609038829803467,
        "relative_population": 0.19376263448505163
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c(NC(=O)C(F)(F)F)c(O)n1",
        "std_free_energy": 6.43166446685791,
        "relative_population": 0.08511542183369293
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(N)c(NC(=O)C(F)(F)F)c([O-])n1",
        "std_free_energy": -2.54508376121521,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]