[
  {
    "molid": "mol19814",
    "smiles": "C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(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@@]1(F)C(F)(F)F",
        "std_free_energy": -5.690074920654297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3c[nH+]c(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F",
        "std_free_energy": -2.9552457332611084,
        "relative_population": 0.07483031725055185
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[NH+]=C(N)CO[C@@]1(F)C(F)(F)F",
        "std_free_energy": -5.434525489807129,
        "relative_population": 0.8929252495361206
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]