[
  {
    "molid": "mol18033",
    "smiles": "Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1",
        "std_free_energy": -6.544444561004639,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1",
        "std_free_energy": 0.5369465351104736,
        "relative_population": 0.0707098244369361
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1",
        "std_free_energy": 0.26960375905036926,
        "relative_population": 0.09238155142521721
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Brc1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1",
        "std_free_energy": -1.9341838359832764,
        "relative_population": 0.8369086241378466
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]