[
  {
    "molid": "mol26230",
    "smiles": "C[n+]1cnc(N)c2ncc(O)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1cnc(N)c2ncc([O-])nc21",
        "std_free_energy": -5.45332145690918,
        "relative_population": 0.9981048612964848
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[n+]1cnc(N)c2ncc(O)nc21",
        "std_free_energy": 0.448283851146698,
        "relative_population": 0.938091366527856
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[n+]1cnc([NH3+])c2ncc([O-])nc21",
        "std_free_energy": 3.242877960205078,
        "relative_population": 0.057354610971015275
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]