[
  {
    "molid": "mol594",
    "smiles": "CCCN(CCC)CCc1ccc(O)c(NC(C)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)CCc1ccc(O)c(NC(C)=O)c1",
        "std_free_energy": -3.0325050354003906,
        "relative_population": 0.39617681219583
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)CCc1ccc([O-])c(NC(C)=O)c1",
        "std_free_energy": -3.453925848007202,
        "relative_population": 0.60382318780417
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)CCc1ccc(O)c(NC(C)=O)c1",
        "std_free_energy": -9.670543670654297,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCN(CCC)CCc1ccc([O-])c(NC(C)=O)c1",
        "std_free_energy": 3.8725757598876953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]