[
  {
    "molid": "mol7232",
    "smiles": "CC(O)(C1=NCCCN1)c1ccccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@](O)(C1=NCCCN1)c1ccccc1Cl",
        "std_free_energy": -1.7781219482421875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@](O)(C1=[NH+]CCCN1)c1ccccc1Cl",
        "std_free_energy": -9.236408233642578,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@](O)(C1=NCCC[N-]1)c1ccccc1Cl",
        "std_free_energy": 11.745891571044922,
        "relative_population": 0.7556005412793687
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@]([O-])(C1=NCCCN1)c1ccccc1Cl",
        "std_free_energy": 12.874600410461426,
        "relative_population": 0.2443994587206313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]