[
  {
    "molid": "mol17982",
    "smiles": "c1ccc(-c2ccc3ccn4ccnc4c3n2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3ccn4ccnc4c3[nH+]2)cc1",
        "std_free_energy": -1.8806253671646118,
        "relative_population": 0.26953300781836614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3ccn4cc[nH+]c4c3n2)cc1",
        "std_free_energy": -2.8776185512542725,
        "relative_population": 0.7304669921816338
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc3ccn4cc[nH+]c4c3[nH+]2)cc1",
        "std_free_energy": 9.350899696350098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]