[
  {
    "molid": "mol37214",
    "smiles": "O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)[O-])cc4)c4nc(c(-c5cc[n+](CC(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
    "microspecies": [
      {
        "id": "4_2",
        "charge": 4,
        "smiles": "O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 6.006560325622559,
        "relative_population": 0.5611539021388205
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 6.648303508758545,
        "relative_population": 0.29537685632543303
      },
      {
        "id": "4_6",
        "charge": 4,
        "smiles": "O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 7.381726264953613,
        "relative_population": 0.14185838396249198
      },
      {
        "id": "5_1",
        "charge": 5,
        "smiles": "O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 10.38730239868164,
        "relative_population": 0.9377746717015575
      },
      {
        "id": "5_2",
        "charge": 5,
        "smiles": "O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 13.10004997253418,
        "relative_population": 0.062225328298442635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.829999983310699,
        "charge_state_pre": 5,
        "charge_state_post": 4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]