[
  {
    "molid": "mol14495",
    "smiles": "Nc1ccccc1-c1nc2ccccc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccccc1-c1nc2ccccc2s1",
        "std_free_energy": -7.623692512512207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccccc1-c1nc2ccccc2s1",
        "std_free_energy": 2.3831937313079834,
        "relative_population": 0.5821254780492654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccccc1-c1[nH+]c2ccccc2s1",
        "std_free_energy": 2.714698553085327,
        "relative_population": 0.41787452195073455
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccccc1-c1[nH+]c2ccccc2s1",
        "std_free_energy": 20.95245361328125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -1.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]