[
  {
    "molid": "mol30015",
    "smiles": "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O",
        "std_free_energy": -4.077538013458252,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)C(=O)[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O",
        "std_free_energy": -7.295121192932129,
        "relative_population": 0.9954256772911918
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]