[
  {
    "molid": "mol20852",
    "smiles": "NC1CCc2c(ccc(O)c2O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@H]1CCc2c(ccc(O)c2O)C1",
        "std_free_energy": -3.129579782485962,
        "relative_population": 0.18019839245341193
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H]1CCc2c(ccc(O)c2[O-])C1",
        "std_free_energy": -3.5305914878845215,
        "relative_population": 0.26909652107020776
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H]1CCc2c(ccc([O-])c2O)C1",
        "std_free_energy": -4.246720790863037,
        "relative_population": 0.5507050864763803
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H]1CCc2c(ccc([O-])c2O)C1",
        "std_free_energy": 4.328186988830566,
        "relative_population": 0.7680778684641874
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@H]1CCc2c(ccc(O)c2[O-])C1",
        "std_free_energy": 5.543961524963379,
        "relative_population": 0.22771994967881476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]