[
  {
    "molid": "mol21100",
    "smiles": "NC1NC=CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1NC=CN1",
        "std_free_energy": -4.321208953857422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1NC=C[NH2+]1",
        "std_free_energy": -6.40116024017334,
        "relative_population": 0.11546597033447294
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]C1NC=CN1",
        "std_free_energy": -8.43724536895752,
        "relative_population": 0.8845340296655271
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]