[
  {
    "molid": "mol18210",
    "smiles": "CNc1ncnc2c1ccn2Cc1ccccc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1ccn2Cc1ccccc1F",
        "std_free_energy": -7.013760566711426,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1ccn2Cc1ccccc1F",
        "std_free_energy": -1.5614572763442993,
        "relative_population": 0.3377976816675318
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1ccn2Cc1ccccc1F",
        "std_free_energy": -1.3136348724365234,
        "relative_population": 0.26365059886402453
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1ccn2Cc1ccccc1F",
        "std_free_energy": -1.7268474102020264,
        "relative_population": 0.39855171946844375
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]