[
  {
    "molid": "mol7283",
    "smiles": "Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O",
        "std_free_energy": -6.84478759765625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(N)c(NC(=O)C(F)(F)F)c1=O",
        "std_free_energy": 4.198528289794922,
        "relative_population": 0.5166046420655118
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(N)c(NC(=O)C(F)(F)F)c1=O",
        "std_free_energy": 4.746849060058594,
        "relative_population": 0.2985558734818063
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)nc([NH3+])c(NC(=O)C(F)(F)F)c1=O",
        "std_free_energy": 5.226318359375,
        "relative_population": 0.18483948445268195
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(N)nc(N)c([N-]C(=O)C(F)(F)F)c1=O",
        "std_free_energy": -0.570088267326355,
        "relative_population": 0.9715958660660329
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]