[
  {
    "molid": "mol32420",
    "smiles": "O=C(O)C12CNCCC1O2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2",
        "std_free_energy": -11.91753101348877,
        "relative_population": 0.9999850704760243
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2",
        "std_free_energy": -2.6526646614074707,
        "relative_population": 0.9768728972645045
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@]12CNCC[C@@H]1O2",
        "std_free_energy": -5.752762794494629,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1400003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]