[
  {
    "molid": "mol13833",
    "smiles": "Cn1cnc2c(N=O)c(O)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2c(N=O)c(O)ccc21",
        "std_free_energy": -5.237050533294678,
        "relative_population": 0.9833550754358542
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2c(N=O)c(O)ccc21",
        "std_free_energy": 2.2631635665893555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2c(N=O)c([O-])ccc21",
        "std_free_energy": -5.094459533691406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.7600002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.3099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]