[
  {
    "molid": "mol18014",
    "smiles": "Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1N",
        "std_free_energy": -4.710557460784912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(/C=C/Cc3ccccc3)cccn2c1N",
        "std_free_energy": -6.220439910888672,
        "relative_population": 0.675823941849014
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1[NH3+]",
        "std_free_energy": -5.4857940673828125,
        "relative_population": 0.324176058150986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]