[
  {
    "molid": "mol20792",
    "smiles": "O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1cc(F)c2nc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1",
        "std_free_energy": -4.1635422706604,
        "relative_population": 0.570955090567801
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1",
        "std_free_energy": -3.8554625511169434,
        "relative_population": 0.419570192676061
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1",
        "std_free_energy": -10.130813598632812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]