[
  {
    "molid": "mol5304",
    "smiles": "Nc1ccc([As](=O)(O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc([As](=O)([O-])O)cc1",
        "std_free_energy": -2.4951579570770264,
        "relative_population": 0.31362358614727864
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc([As](=O)(O)O)cc1",
        "std_free_energy": -3.278390645980835,
        "relative_population": 0.6863764138527214
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc([As](=O)(O)O)cc1",
        "std_free_energy": 4.537915229797363,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([As](=O)([O-])O)cc1",
        "std_free_energy": -10.492374420166016,
        "relative_population": 0.9997871224511587
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc([As](=O)([O-])[O-])cc1",
        "std_free_energy": -8.257034301757812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]