[
  {
    "molid": "mol13820",
    "smiles": "Nc1ncnc2c1cnn2CCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1cnn2CCO",
        "std_free_energy": -7.8165669441223145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1cnn2CCO",
        "std_free_energy": -1.4819087982177734,
        "relative_population": 0.35803769517413037
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2c1c[nH+]n2CCO",
        "std_free_energy": -0.640578031539917,
        "relative_population": 0.1543630827995575
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1cnn2CCO",
        "std_free_energy": -1.22838294506073,
        "relative_population": 0.27785861952893726
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1cnn2CCO",
        "std_free_energy": -0.9471420645713806,
        "relative_population": 0.2097406024973748
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]