[
  {
    "molid": "mol5303",
    "smiles": "Nc1cccc([As](=O)(O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc([As](=O)(O)O)c1",
        "std_free_energy": -2.835071086883545,
        "relative_population": 0.4292621870851249
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cccc([As](=O)([O-])O)c1",
        "std_free_energy": -3.1199331283569336,
        "relative_population": 0.570737812914875
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cccc([As](=O)([O-])O)c1",
        "std_free_energy": -10.383075714111328,
        "relative_population": 0.9997380596623802
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cccc([As](=O)([O-])[O-])c1",
        "std_free_energy": -8.018637657165527,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.61999988555908,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]