[
  {
    "molid": "mol19812",
    "smiles": "C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F",
        "std_free_energy": -4.862635612487793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3cnc(Cl)c[nH+]3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F",
        "std_free_energy": -5.375341415405273,
        "relative_population": 0.1283221382531293
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3c[nH+]c(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F",
        "std_free_energy": -5.077116012573242,
        "relative_population": 0.09523222711151859
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[NH+]=C(N)CO[C@H]1C(F)(F)F",
        "std_free_energy": -7.1755242347717285,
        "relative_population": 0.7764456346353522
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]