[
  {
    "molid": "mol18319",
    "smiles": "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
        "std_free_energy": -5.7693586349487305,
        "relative_population": 0.8114930029514108
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]1CCc2c([NH+]3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "std_free_energy": -4.30961799621582,
        "relative_population": 0.18850699704858928
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "std_free_energy": -5.529150485992432,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]