[
  {
    "molid": "mol32189",
    "smiles": "NC(Cc1cc(O)ns1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1cc(O)ns1)C(=O)[O-]",
        "std_free_energy": -10.449042320251465,
        "relative_population": 0.9992319976915862
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1cc(O)ns1)C(=O)O",
        "std_free_energy": -0.9068223834037781,
        "relative_population": 0.9923057705636301
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1cc(O)ns1)C(=O)[O-]",
        "std_free_energy": -7.888776779174805,
        "relative_population": 0.6028528045212972
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1cc([O-])ns1)C(=O)[O-]",
        "std_free_energy": -7.4653825759887695,
        "relative_population": 0.39476034469168253
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1cc([O-])ns1)C(=O)[O-]",
        "std_free_energy": -0.6769158840179443,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]