[
  {
    "molid": "mol4583",
    "smiles": "Nc1cccc2cn[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2cn[nH]c12",
        "std_free_energy": -7.499120235443115,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2cn[nH]c12",
        "std_free_energy": 0.8692660331726074,
        "relative_population": 0.690538885557768
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc2c[nH+][nH]c12",
        "std_free_energy": 1.6719058752059937,
        "relative_population": 0.309461114442232
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]