[
  {
    "molid": "mol550",
    "smiles": "N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
        "std_free_energy": -10.459778785705566,
        "relative_population": 0.4263551811108958
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#Cc1ccc(C[C@@H](C(=O)[O-])N2CCC(C[NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
        "std_free_energy": -10.756460189819336,
        "relative_population": 0.573612546025668
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc(C[C@@H](C(=O)[O-])N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1",
        "std_free_energy": -6.046291828155518,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]