[
  {
    "molid": "mol20677",
    "smiles": "C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1",
        "std_free_energy": -5.142987251281738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=[NH+]1",
        "std_free_energy": -7.2278923988342285,
        "relative_population": 0.8694988440460794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)COC(N)=N1",
        "std_free_energy": -5.331357479095459,
        "relative_population": 0.13050115595392073
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]