[
  {
    "molid": "mol18036",
    "smiles": "OCCCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1",
        "std_free_energy": -6.647304534912109,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1",
        "std_free_energy": -0.05718068778514862,
        "relative_population": 0.08923197354945582
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCCCCc1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1",
        "std_free_energy": -2.2370448112487793,
        "relative_population": 0.7892661160562274
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCCCCc1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1",
        "std_free_energy": -0.36587125062942505,
        "relative_population": 0.12150191039431683
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]