[
  {
    "molid": "mol4869",
    "smiles": "Cn1cc2[nH]cnc2nc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc2[nH]cnc2nc1=O",
        "std_free_energy": -6.386435508728027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc2[nH]c[nH+]c2nc1=O",
        "std_free_energy": 2.8712143898010254,
        "relative_population": 0.5494087874007504
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc2[nH]cnc2[nH+]c1=O",
        "std_free_energy": 3.0694966316223145,
        "relative_population": 0.45059121259924956
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc2[n-]cnc2nc1=O",
        "std_free_energy": -0.043327704071998596,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]