[
  {
    "molid": "mol25847",
    "smiles": "COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1Cl",
        "std_free_energy": -6.532051086425781,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2cnc(N)[nH+]c2N)cc(OC)c1Cl",
        "std_free_energy": -0.45701390504837036,
        "relative_population": 0.12501556385740115
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2cnc(N)nc2[NH3+])cc(OC)c1Cl",
        "std_free_energy": -0.5146090388298035,
        "relative_population": 0.1324272415453652
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2cnc([NH3+])nc2N)cc(OC)c1Cl",
        "std_free_energy": -1.5789650678634644,
        "relative_population": 0.38390280294821366
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc(C(=O)c2c[nH+]c(N)nc2N)cc(OC)c1Cl",
        "std_free_energy": -1.4034746885299683,
        "relative_population": 0.3221119074695982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]