[
  {
    "molid": "mol9095",
    "smiles": "O=c1[nH]nc(Br)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]nc(Br)c(=O)[nH]1",
        "std_free_energy": -2.92330265045166,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)c(Br)n[nH]1",
        "std_free_energy": -5.937110424041748,
        "relative_population": 0.719655093749605
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]nc(Br)c(=O)[nH]1",
        "std_free_energy": -4.994359016418457,
        "relative_population": 0.280344906250395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]