[
  {
    "molid": "mol7220",
    "smiles": "CNc1cc(Cl)nc(NC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(Cl)nc(NC)n1",
        "std_free_energy": -7.497321128845215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(Cl)[nH+]c(NC)n1",
        "std_free_energy": -0.014041431248188019,
        "relative_population": 0.24908581434160618
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(Cl)nc(NC)[nH+]1",
        "std_free_energy": 0.31113505363464355,
        "relative_population": 0.17993955485232058
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(Cl)nc([NH2+]C)n1",
        "std_free_energy": -0.414364218711853,
        "relative_population": 0.3717123343859303
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(Cl)cc([NH2+]C)n1",
        "std_free_energy": 0.20913401246070862,
        "relative_population": 0.1992622964201429
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]