[
  {
    "molid": "mol2016",
    "smiles": "NC1CCC(C(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1",
        "std_free_energy": -11.21803092956543,
        "relative_population": 0.9999804404365217
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H]1CC[C@@H](C(=O)O)CC1",
        "std_free_energy": -6.397686958312988,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H]1CC[C@@H](C(=O)[O-])CC1",
        "std_free_energy": -2.2178094387054443,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.2600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.82999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]