[
  {
    "molid": "mol31871",
    "smiles": "CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)c1cc([O-])cc(O)c1",
        "std_free_energy": -4.144041061401367,
        "relative_population": 0.7590549954119643
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1",
        "std_free_energy": -2.996535539627075,
        "relative_population": 0.24094500458803567
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1",
        "std_free_energy": -9.563796043395996,
        "relative_population": 0.9942963891219587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]