[
  {
    "molid": "mol551",
    "smiles": "Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1C[C@@H](C(=O)[O-])N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -10.182729721069336,
        "relative_population": 0.4959843765987532
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccccc1C[C@@H](C(=O)[O-])[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -10.198716163635254,
        "relative_population": 0.503977119892354
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccccc1C[C@@H](C(=O)[O-])N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -4.487767219543457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]