[
  {
    "molid": "mol1513",
    "smiles": "CC(C)NC[C@H](O)c1cc(O)cc(O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)NC[C@H](O)c1cc([O-])cc(O)c1",
        "std_free_energy": 3.4820334911346436,
        "relative_population": 0.725333775280779
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 4.453108787536621,
        "relative_population": 0.2746662247192209
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)NC[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 13.39091968536377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Jensen"
      }
    ]
  }
]