[
  {
    "molid": "mol522",
    "smiles": "O=C(O)/C=C/c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)/C=C/c1cccnc1",
        "std_free_energy": -4.478811264038086,
        "relative_population": 0.09809733619100205
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])/C=C/c1ccc[nH+]c1",
        "std_free_energy": -6.697357654571533,
        "relative_population": 0.901902663808998
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])/C=C/c1cccnc1",
        "std_free_energy": -9.25651741027832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]