[
  {
    "molid": "mol567",
    "smiles": "O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F",
        "std_free_energy": -4.808075904846191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F",
        "std_free_energy": -8.345582008361816,
        "relative_population": 0.9912082428737292
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[n-]nc1C(F)(F)F",
        "std_free_energy": 2.6230921745300293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]