[
  {
    "molid": "mol18042",
    "smiles": "CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1",
        "std_free_energy": -5.265702724456787,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCCCn1cc(CCCN[C@@H]2[C@@H]([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)nn1",
        "std_free_energy": 10.39936351776123,
        "relative_population": 0.23930680608737356
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]2O)nn1",
        "std_free_energy": 9.699721336364746,
        "relative_population": 0.48173232504397157
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]2O)nn1",
        "std_free_energy": 10.246038436889648,
        "relative_population": 0.2789608688686549
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]