[
  {
    "molid": "mol34404",
    "smiles": "COc1ccc(N=NC2=C(C(=O)O)/C(=N/Nc3ccc(OC)cc3)C(=O)NC2=O)cc1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/[N-]c3ccc(OC)cc3)C(=O)[N-]C2=O)cc1",
        "std_free_energy": 6.313673496246338,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/Nc3ccc(OC)cc3)C(=O)[N-]C2=O)cc1",
        "std_free_energy": -2.1678433418273926,
        "relative_population": 0.7226516353289528
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/[N-]c3ccc(OC)cc3)C(=O)NC2=O)cc1",
        "std_free_energy": -1.2088011503219604,
        "relative_population": 0.2769633210251743
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44999980926514,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]