[
  {
    "molid": "mol5074",
    "smiles": "Brc1ccnc2c1ccc1cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1ccnc2c1ccc1cccnc12",
        "std_free_energy": -6.825854301452637,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1cc[nH+]c2c1ccc1cccnc12",
        "std_free_energy": -0.23363788425922394,
        "relative_population": 0.48433146844977926
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1ccnc2c1ccc1ccc[nH+]c12",
        "std_free_energy": -0.29633253812789917,
        "relative_population": 0.5156685315502207
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.03000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]