[
  {
    "molid": "mol16187",
    "smiles": "N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F",
        "std_free_energy": -4.071383953094482,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@H]1C[C@@H]([NH+]2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F",
        "std_free_energy": -5.713449001312256,
        "relative_population": 0.07482539866561969
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F",
        "std_free_energy": -8.179728507995605,
        "relative_population": 0.8813341935838177
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]