[
  {
    "molid": "mol31868",
    "smiles": "O[C@@H](CNc1ccccn1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@@H](CNc1ccccn1)c1ccccc1",
        "std_free_energy": -5.614431381225586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@H](C[NH2+]c1ccccn1)c1ccccc1",
        "std_free_energy": -4.237583160400391,
        "relative_population": 0.38090759727350865
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@@H](CNc1cccc[nH+]1)c1ccccc1",
        "std_free_energy": -4.706358909606934,
        "relative_population": 0.6087042807451531
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.488,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]