[
  {
    "molid": "mol19730",
    "smiles": "C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12",
        "std_free_energy": -4.170485973358154,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1SC(N)=[NH+][C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12",
        "std_free_energy": -6.750060081481934,
        "relative_population": 0.9478478559234443
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3c[nH+]n(C)c3)C[C@@H]12",
        "std_free_energy": -3.8500313758850098,
        "relative_population": 0.05215214407655569
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]