[
  {
    "molid": "mol34874",
    "smiles": "COc1cccnc1C(=O)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccnc1C(=O)Nc1ccccc1",
        "std_free_energy": -7.288477897644043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc[nH+]c1C(=O)Nc1ccccc1",
        "std_free_energy": 2.3688271045684814,
        "relative_population": 0.8449561701512494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccnc1C(=[OH+])Nc1ccccc1",
        "std_free_energy": 4.064404010772705,
        "relative_population": 0.15504382984875065
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]