[
  {
    "molid": "mol12780",
    "smiles": "Nc1ncc(-c2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccccc2)s1",
        "std_free_energy": -5.6451568603515625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(-c2ccccc2)s1",
        "std_free_energy": -1.562962532043457,
        "relative_population": 0.6191838235260052
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cc(-c2ccccc2)s1",
        "std_free_energy": -1.0768771171569824,
        "relative_population": 0.38081617647399474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]