[
  {
    "molid": "mol30100",
    "smiles": "CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1",
        "std_free_energy": -5.641640663146973,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOc1ccc([NH+](C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1",
        "std_free_energy": 3.3598122596740723,
        "relative_population": 0.9825355349276916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]