[
  {
    "molid": "mol4550",
    "smiles": "Cc1cccc2nc(N)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc2nc(N)sc12",
        "std_free_energy": -6.086792945861816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2[nH+]c(N)sc12",
        "std_free_energy": -0.8795760273933411,
        "relative_population": 0.4331294301523145
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2nc([NH3+])sc12",
        "std_free_energy": -1.1486704349517822,
        "relative_population": 0.5668705698476855
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]