[
  {
    "molid": "mol30868",
    "smiles": "CCCCCCCC(C)c1ccc(O)c(CN(C)C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCC[C@H](C)c1ccc([O-])c(C[NH+](C)C)c1",
        "std_free_energy": -3.373115301132202,
        "relative_population": 0.29064173062560805
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCCCCC[C@H](C)c1ccc(O)c(CN(C)C)c1",
        "std_free_energy": -4.265384674072266,
        "relative_population": 0.709358269374392
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCC[C@H](C)c1ccc(O)c(C[NH+](C)C)c1",
        "std_free_energy": -8.805452346801758,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCCCC[C@H](C)c1ccc([O-])c(CN(C)C)c1",
        "std_free_energy": 6.290471076965332,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]