[
  {
    "molid": "mol15736",
    "smiles": "O=C(Cc1cnccn1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1cnccn1)c1ccccc1",
        "std_free_energy": -12.307592391967773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1cncc[nH+]1)c1ccccc1",
        "std_free_energy": 1.5275182723999023,
        "relative_population": 0.6101561708624932
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Cc1c[nH+]ccn1)c1ccccc1",
        "std_free_energy": 1.9754869937896729,
        "relative_population": 0.38984382913750687
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.33000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]