[
  {
    "molid": "mol19813",
    "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": -5.670387268066406,
        "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": -2.647826910018921,
        "relative_population": 0.06425768674203929
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3cnc(Cl)c[nH+]3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F",
        "std_free_energy": -2.644343376159668,
        "relative_population": 0.06403423234600178
      },
      {
        "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": -5.255380153656006,
        "relative_population": 0.871708080911959
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]