[
  {
    "molid": "mol29715",
    "smiles": "Nc1ncccc1C(=O)Nc1nc2ccccc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncccc1C(=O)Nc1nc2ccccc2s1",
        "std_free_energy": -7.0669755935668945,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cccc1C(=O)Nc1nc2ccccc2s1",
        "std_free_energy": 0.0019769035279750824,
        "relative_population": 0.49628267005353655
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncccc1C(=O)Nc1[nH+]c2ccccc2s1",
        "std_free_energy": 0.6787871718406677,
        "relative_population": 0.25222849311049517
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ncccc1C(=O)Nc1nc2ccccc2s1",
        "std_free_energy": 0.8708105683326721,
        "relative_population": 0.2081610374983755
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ncccc1C(=O)[N-]c1nc2ccccc2s1",
        "std_free_energy": -1.4047316312789917,
        "relative_population": 0.9986418458618852
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]