[
  {
    "molid": "mol18037",
    "smiles": "c1ccc2cc(-c3nc(-c4ccc5nc[nH]c5c4)no3)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2cc(-c3nc(-c4ccc5nc[nH]c5c4)no3)ccc2c1",
        "std_free_energy": -6.656316757202148,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2cc(-c3nc(-c4ccc5nc[nH]c5c4)[nH+]o3)ccc2c1",
        "std_free_energy": 0.31035521626472473,
        "relative_population": 0.05404075474169739
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2cc(-c3[nH+]c(-c4ccc5nc[nH]c5c4)no3)ccc2c1",
        "std_free_energy": -0.06123529374599457,
        "relative_population": 0.078361206461906
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc2cc(-c3nc(-c4ccc5[nH+]c[nH]c5c4)no3)ccc2c1",
        "std_free_energy": -2.465634822845459,
        "relative_population": 0.8675980387963966
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]