[
  {
    "molid": "mol4256",
    "smiles": "Nc1nccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nccnn1",
        "std_free_energy": -8.505304336547852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nccnn1",
        "std_free_energy": -1.8276253938674927,
        "relative_population": 0.4117017845398276
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc[nH+]n1",
        "std_free_energy": -0.6888593435287476,
        "relative_population": 0.1318326365237246
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nccn[nH+]1",
        "std_free_energy": -0.9989619255065918,
        "relative_population": 0.17976236693205405
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nncc[nH+]1",
        "std_free_energy": -1.4302716255187988,
        "relative_population": 0.27670321200439374
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]