[
  {
    "molid": "mol12854",
    "smiles": "O=C(O)C1Cc2[nH]cnc2CN1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1",
        "std_free_energy": -12.131207466125488,
        "relative_population": 0.8056391662290807
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1",
        "std_free_energy": -10.709025382995605,
        "relative_population": 0.1943098159290284
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2C[NH2+]1",
        "std_free_energy": -7.711915493011475,
        "relative_population": 0.9883831791422977
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1Cc2[nH]cnc2CN1",
        "std_free_energy": -6.7994065284729,
        "relative_population": 0.9999999926577497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.5799999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]