[
  {
    "molid": "mol16409",
    "smiles": "C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H]1[C@@H]([NH+](C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1",
        "std_free_energy": -8.413174629211426,
        "relative_population": 0.9640583275768162
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1[C@@H](N(C)C)C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1",
        "std_free_energy": -3.8381876945495605,
        "relative_population": 0.11789159024911605
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]1[C@@H]([NH+](C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1",
        "std_free_energy": -5.845415115356445,
        "relative_population": 0.8774262412767637
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1",
        "std_free_energy": -3.3773088455200195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]