[
  {
    "molid": "mol18212",
    "smiles": "CNc1ncnc2c1ncn2Cc1ccccc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1ncn2Cc1ccccc1F",
        "std_free_energy": -7.5846734046936035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncnc2c1[nH+]cn2Cc1ccccc1F",
        "std_free_energy": 0.3116314113140106,
        "relative_population": 0.1790376038510003
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1ncn2Cc1ccccc1F",
        "std_free_energy": -0.07637491077184677,
        "relative_population": 0.2639084290304285
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1ncn2Cc1ccccc1F",
        "std_free_energy": -0.0756915956735611,
        "relative_population": 0.26372815801427507
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1ncn2Cc1ccccc1F",
        "std_free_energy": -0.18205669522285461,
        "relative_population": 0.29332580910429623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]