[
  {
    "molid": "mol32187",
    "smiles": "CC(C)(C)c1snc(O)c1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1snc(O)c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.797048568725586,
        "relative_population": 0.9943908894636257
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)(C)c1snc(O)c1C[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -1.5948050022125244,
        "relative_population": 0.9690291523659625
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1snc([O-])c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -8.21984577178955,
        "relative_population": 0.7313328169055054
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)c1snc(O)c1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -7.214089393615723,
        "relative_population": 0.26749804766140006
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(C)c1snc([O-])c1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -0.08208154141902924,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.56,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]