[
  {
    "molid": "mol16415",
    "smiles": "C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -8.400971412658691,
        "relative_population": 0.9680061224189069
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
        "std_free_energy": -5.518834590911865,
        "relative_population": 0.9145775857822992
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H]1[C@H](N)C[NH+]1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
        "std_free_energy": -3.067880630493164,
        "relative_population": 0.07884692727297675
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -2.9843451976776123,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]