[
  {
    "molid": "mol5080",
    "smiles": "Brc1cnc2c(ccc3cc(Br)cnc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1cnc2c(ccc3cc(Br)cnc32)c1",
        "std_free_energy": -5.920672416687012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1",
        "std_free_energy": -0.58005690574646,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]