[
  {
    "molid": "mol16413",
    "smiles": "C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@H]1[C@H]([NH3+])CN1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1",
        "std_free_energy": -8.775507926940918,
        "relative_population": 0.942648481498498
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[C@H]1[C@H](N)C[NH+]1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1",
        "std_free_energy": -3.1686551570892334,
        "relative_population": 0.07509362316176289
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[C@H]1[C@H]([NH3+])CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1",
        "std_free_energy": -5.616652965545654,
        "relative_population": 0.8684703556874747
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1",
        "std_free_energy": -3.070835590362549,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]