[
  {
    "molid": "mol5302",
    "smiles": "Nc1ccccc1[As](=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccccc1[As](=O)([O-])O",
        "std_free_energy": -1.1438217163085938,
        "relative_population": 0.07181473754196274
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccccc1[As](=O)(O)O",
        "std_free_energy": -3.702963352203369,
        "relative_population": 0.9281852624580372
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 5.745230674743652,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccccc1[As](=O)([O-])O",
        "std_free_energy": -10.58553409576416,
        "relative_population": 0.9999919718418754
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccccc1[As](=O)([O-])[O-]",
        "std_free_energy": -8.22984504699707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.66,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.65999984741211,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]