[
  {
    "molid": "mol5766",
    "smiles": "Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C",
        "std_free_energy": -5.444113731384277,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc2c(c1)sc(-c1ccc([NH+](C)C)cc1)[n+]2C",
        "std_free_energy": 3.6623635292053223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6900001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]