[
  {
    "molid": "mol19818",
    "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1",
        "std_free_energy": -4.673206329345703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=[NH+]1",
        "std_free_energy": -8.143635749816895,
        "relative_population": 0.8693025266904542
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)COCC(N)=N1",
        "std_free_energy": -6.2488298416137695,
        "relative_population": 0.13069747330954584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]