[
  {
    "molid": "mol8429",
    "smiles": "CN1C2CC=C(C(=O)O)C1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2",
        "std_free_energy": -11.809569358825684,
        "relative_population": 0.9999554856482048
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1[C@H]2CC=C(C(=O)O)[C@@H]1CC2",
        "std_free_energy": -5.753538131713867,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2",
        "std_free_energy": -1.786451816558838,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]