[
  {
    "molid": "mol18031",
    "smiles": "c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1",
        "std_free_energy": -6.551209449768066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1",
        "std_free_energy": -2.466801404953003,
        "relative_population": 0.86530348163523
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1",
        "std_free_energy": -0.09499690681695938,
        "relative_population": 0.08074336512440228
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1",
        "std_free_energy": 0.30816274881362915,
        "relative_population": 0.053953153240367806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]