[
  {
    "molid": "mol26707",
    "smiles": "COC(=O)c1ccc2nc3ccccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccc2nc3ccccc3c(N)c2c1",
        "std_free_energy": -4.0408935546875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1",
        "std_free_energy": -8.03465461730957,
        "relative_population": 0.31104012659856173
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1",
        "std_free_energy": -8.823596000671387,
        "relative_population": 0.6846195699504578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]