[
  {
    "molid": "mol30609",
    "smiles": "C/N=C\\c1c(CO)cnc(C)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/[NH+]=C\\c1c(CO)cnc(C)c1[O-]",
        "std_free_energy": -3.706679582595825,
        "relative_population": 0.17058060700630495
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/N=C\\c1c(CO)c[nH+]c(C)c1[O-]",
        "std_free_energy": -3.6399688720703125,
        "relative_population": 0.15957232102977204
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C/N=C\\c1c(CO)cnc(C)c1O",
        "std_free_energy": -5.074521064758301,
        "relative_population": 0.6698470719639231
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/N=C\\c1c(CO)cnc(C)c1[O-]",
        "std_free_energy": 2.9234554767608643,
        "relative_population": 0.998223934416176
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]