[
  {
    "molid": "mol4354",
    "smiles": "Nc1ccnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -4.498302459716797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -8.169291496276855,
        "relative_population": 0.5756639596718793
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.864293098449707,
        "relative_population": 0.4243360403281207
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.2200003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.22000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.22999954223633,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]