[
  {
    "molid": "mol4913",
    "smiles": "NC(=O)Nc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)Nc1ncnc2nc[nH]c12",
        "std_free_energy": -7.903994560241699,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)Nc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 2.126368284225464,
        "relative_population": 0.5054878811176298
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)Nc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 2.858395576477051,
        "relative_population": 0.24310580786190886
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=O)Nc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 2.824821949005127,
        "relative_population": 0.25140631102046135
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)Nc1ncnc2nc[n-]c12",
        "std_free_energy": -0.06199197471141815,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.9499998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]