[
  {
    "molid": "mol8578",
    "smiles": "O=C(O)C1CCCCN1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@H]1CCCC[NH2+]1",
        "std_free_energy": -13.025856971740723,
        "relative_population": 0.9999982804524983
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1CCCC[NH2+]1",
        "std_free_energy": -3.2849583625793457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CCCCN1",
        "std_free_energy": -3.6394553184509277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.8000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.27999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]