[
  {
    "molid": "mol7293",
    "smiles": "CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O",
        "std_free_energy": -6.803353786468506,
        "relative_population": 0.9999907251573428
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C(=O)C(F)(F)F)c1c([NH3+])nc(N)nc1O",
        "std_free_energy": 3.954012155532837,
        "relative_population": 0.28492365927901436
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C(=O)C(F)(F)F)c1c(N)nc(N)[nH+]c1O",
        "std_free_energy": 4.3776092529296875,
        "relative_population": 0.18653598784992767
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C(=O)C(F)(F)F)c1c(O)nc(N)[nH+]c1N",
        "std_free_energy": 3.848219633102417,
        "relative_population": 0.31671863868994915
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CN(C(=O)C(F)(F)F)c1c(N)nc([NH3+])nc1O",
        "std_free_energy": 4.256927490234375,
        "relative_population": 0.21046217536664608
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1[O-]",
        "std_free_energy": -2.1333322525024414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]