[
  {
    "molid": "mol16428",
    "smiles": "C[C@H]1[C@H](N)CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1[C@H](N)C[NH+]1c1c(F)c(N)c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -5.864915370941162,
        "relative_population": 0.05852317944711779
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H]1[C@H](N)CN1c1c(F)c([NH3+])c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -6.191035270690918,
        "relative_population": 0.08108863416544157
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@H]1[C@H]([NH3+])CN1c1c(F)c(N)c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -8.548181533813477,
        "relative_population": 0.856358475696435
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H]1[C@H]([NH3+])CN1c1c(F)c([NH3+])c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F",
        "std_free_energy": -3.5841598510742188,
        "relative_population": 0.06827880306747579
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[C@H]1[C@H]([NH3+])CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
        "std_free_energy": -6.06764030456543,
        "relative_population": 0.8181779219899078
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[C@H]1[C@H](N)C[NH+]1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F",
        "std_free_energy": -3.516577959060669,
        "relative_population": 0.06381686365219594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]