[
  {
    "molid": "mol580",
    "smiles": "N[C@@H]1CCc2cc(O)c(O)cc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H]1CCc2cc(O)c([O-])cc2C1",
        "std_free_energy": -3.6675729751586914,
        "relative_population": 0.40245638204440715
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H]1CCc2cc(O)c(O)cc2C1",
        "std_free_energy": -2.873565673828125,
        "relative_population": 0.18192225437790524
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H]1CCc2cc([O-])c(O)cc2C1",
        "std_free_energy": -3.699760913848877,
        "relative_population": 0.4156213635776877
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H]1CCc2cc(O)c(O)cc2C1",
        "std_free_energy": -10.108114242553711,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H]1CCc2cc(O)c([O-])cc2C1",
        "std_free_energy": 5.5855255126953125,
        "relative_population": 0.5015340724774183
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H]1CCc2cc([O-])c(O)cc2C1",
        "std_free_energy": 5.609158039093018,
        "relative_population": 0.4898205109561717
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]