[
  {
    "molid": "mol6770",
    "smiles": "NCc1nccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1nccnc1N",
        "std_free_energy": -6.20388126373291,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nccnc1C[NH3+]",
        "std_free_energy": -10.45272445678711,
        "relative_population": 0.9403121051155191
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]Cc1nccnc1[NH3+]",
        "std_free_energy": -1.2055082321166992,
        "relative_population": 0.7923230592268264
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Nc1[nH+]ccnc1C[NH3+]",
        "std_free_energy": 0.3331329822540283,
        "relative_population": 0.17009004909002795
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]