[
  {
    "molid": "mol4037",
    "smiles": "Sc1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1cccnn1",
        "std_free_energy": -6.182612895965576,
        "relative_population": 0.9910761080856256
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1ccc[nH+]n1",
        "std_free_energy": 11.756388664245605,
        "relative_population": 0.6402921770229597
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1cccn[nH+]1",
        "std_free_energy": 12.33302116394043,
        "relative_population": 0.3597078229770403
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cccnn1",
        "std_free_energy": -4.419099807739258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.31999969482422,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]