[
  {
    "molid": "mol33124",
    "smiles": "CC(=CC(=O)O)[As](=O)(O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(=CC(=O)[O-])[As](=O)([O-])[O-]",
        "std_free_energy": -10.473294258117676,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=CC(=O)O)[As](=O)([O-])O",
        "std_free_energy": -7.372837066650391,
        "relative_population": 0.1616239429922544
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=CC(=O)[O-])[As](=O)(O)O",
        "std_free_energy": -9.019031524658203,
        "relative_population": 0.8383760570077456
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=CC(=O)[O-])[As](=O)([O-])O",
        "std_free_energy": -12.140483856201172,
        "relative_population": 0.9440441612855349
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(=CC(=O)O)[As](=O)([O-])[O-]",
        "std_free_energy": -9.314873695373535,
        "relative_population": 0.0559558387144651
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]