[
  {
    "molid": "mol26231",
    "smiles": "C[n+]1c(O)nc(N)c2nccnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1c([O-])nc(N)c2nccnc21",
        "std_free_energy": -6.288872718811035,
        "relative_population": 0.9998335048585583
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[n+]1c(O)nc(N)c2nccnc21",
        "std_free_energy": 0.5393482446670532,
        "relative_population": 0.9556748774922094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]