[
  {
    "molid": "mol11952",
    "smiles": "Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1",
        "std_free_energy": -2.5771055221557617,
        "relative_population": 0.9648556576063967
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1[NH+]=Nc1ccc(O)c(C(=O)O)c1",
        "std_free_energy": 8.88328742980957,
        "relative_population": 0.2822543728129764
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccccc1[NH+]=[NH+]c1ccc(O)c(C(=O)[O-])c1",
        "std_free_energy": 8.248767852783203,
        "relative_population": 0.5323644294730178
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccccc1N=[NH+]c1ccc(O)c(C(=O)O)c1",
        "std_free_energy": 9.331498146057129,
        "relative_population": 0.180295645653833
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ccccc1N=Nc1ccc(O)c(C(=O)[O-])c1",
        "std_free_energy": -11.672761917114258,
        "relative_population": 0.9997052442140737
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccccc1N=Nc1ccc([O-])c(C(=O)[O-])c1",
        "std_free_energy": -1.5550094842910767,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]