[
  {
    "molid": "mol1992",
    "smiles": "N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -8.62796401977539,
        "relative_population": 0.9540897257941404
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -3.6329309940338135,
        "relative_population": 0.0921106846525951
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -5.911898612976074,
        "relative_population": 0.899607508829156
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -2.4722564220428467,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 5.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]