[
  {
    "molid": "mol138",
    "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2",
        "std_free_energy": -3.453731060028076,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2",
        "std_free_energy": -8.528836250305176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]