[
  {
    "molid": "mol16043",
    "smiles": "Cn1nccc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nccc1N",
        "std_free_energy": -6.666898727416992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]ccc1N",
        "std_free_energy": -1.0187486410140991,
        "relative_population": 0.47229436700871236
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nccc1[NH3+]",
        "std_free_energy": -1.1296848058700562,
        "relative_population": 0.5277056329912877
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]