[
  {
    "molid": "mol8783",
    "smiles": "O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cccc([NH+]=Nc2ccc(Nc3ccccc3)cc2)c1",
        "std_free_energy": 0.9204924702644348,
        "relative_population": 0.20234654908689576
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1",
        "std_free_energy": -0.08736050128936768,
        "relative_population": 0.554371360810322
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cccc(N=Nc2ccc([NH2+]c3ccccc3)cc2)c1",
        "std_free_energy": 1.1684179306030273,
        "relative_population": 0.15791491205334213
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cccc(N=[NH+]c2ccc(Nc3ccccc3)cc2)c1",
        "std_free_energy": 1.7835125923156738,
        "relative_population": 0.08536717804944005
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1",
        "std_free_energy": -12.342061996459961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]