[
  {
    "molid": "mol18209",
    "smiles": "CNc1ncnc2c1cnn2Cc1ccccc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1cnn2Cc1ccccc1F",
        "std_free_energy": -7.66358757019043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1cnn2Cc1ccccc1F",
        "std_free_energy": -0.46400541067123413,
        "relative_population": 0.2958202150690549
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc2c1c[nH+]n2Cc1ccccc1F",
        "std_free_energy": 0.4213410019874573,
        "relative_population": 0.12204690958325606
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1cnn2Cc1ccccc1F",
        "std_free_energy": -0.12718601524829865,
        "relative_population": 0.21122681164401172
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1cnn2Cc1ccccc1F",
        "std_free_energy": -0.6902023553848267,
        "relative_population": 0.37090606370367735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]