[
  {
    "molid": "mol10652",
    "smiles": "O=c1nc[nH]c2c1CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1nc[nH]c2c1CCCC2",
        "std_free_energy": -6.503023624420166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH+]c[nH]c2c1CCCC2",
        "std_free_energy": 0.6867748498916626,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1nc[n-]c2c1CCCC2",
        "std_free_energy": 1.2475470304489136,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]