[
  {
    "molid": "mol7324",
    "smiles": "CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@](O)(C1=NCCCC1)c1c(Cl)cccc1Cl",
        "std_free_energy": -5.226128578186035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@](O)(C1=[NH+]CCCC1)c1c(Cl)cccc1Cl",
        "std_free_energy": -5.019339084625244,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@]([O-])(C1=NCCCC1)c1c(Cl)cccc1Cl",
        "std_free_energy": 9.973501205444336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]