[
  {
    "molid": "mol16407",
    "smiles": "C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -8.073431968688965,
        "relative_population": 0.9611383435554132
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
        "std_free_energy": -5.512574672698975,
        "relative_population": 0.9118242257061783
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1[C@@H](N(C)C)C[NH+]1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
        "std_free_energy": -3.149966239929199,
        "relative_population": 0.08587036744479287
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -3.4401230812072754,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]