[
  {
    "molid": "mol11082",
    "smiles": "NC1=NC2=C(CCCC2)C(C(=O)O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=[NH+]C2=C(CCCC2)[C@@H](C(=O)[O-])N1",
        "std_free_energy": -12.086055755615234,
        "relative_population": 0.999982962180234
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+]C2=C(CCCC2)[C@@H](C(=O)O)N1",
        "std_free_energy": -3.254682779312134,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1=NC2=C(CCCC2)[C@@H](C(=O)[O-])N1",
        "std_free_energy": -4.644695281982422,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "NC1=NC2=C(CCCC2)[C@@H](C(=O)[O-])[N-]1",
        "std_free_energy": 10.466381072998047,
        "relative_population": 0.960205739015123
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]