[
  {
    "molid": "mol6776",
    "smiles": "Nc1nc(O)cnc1C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(O)cnc1C=O",
        "std_free_energy": -7.089678764343262,
        "relative_population": 0.999955804018891
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(O)c[nH+]c1C=O",
        "std_free_energy": 6.683233737945557,
        "relative_population": 0.5013835050187725
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]c(O)cnc1C=O",
        "std_free_energy": 7.51215934753418,
        "relative_population": 0.21886293750515426
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)cnc1C=O",
        "std_free_energy": 7.269686222076416,
        "relative_population": 0.2789182709386919
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])cnc1C=O",
        "std_free_energy": -3.7922706604003906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.3400000333786,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]