[
  {
    "molid": "mol4922",
    "smiles": "Cn1ncc2c(N)nc(Cl)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncc2c(N)nc(Cl)nc21",
        "std_free_energy": -7.727715015411377,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ncc2c(N)[nH+]c(Cl)nc21",
        "std_free_energy": 2.491640090942383,
        "relative_population": 0.286078953644599
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1[nH+]cc2c(N)nc(Cl)nc21",
        "std_free_energy": 2.9384665489196777,
        "relative_population": 0.1829918061017943
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH3+])nc(Cl)nc21",
        "std_free_energy": 3.6878879070281982,
        "relative_population": 0.08648924044919314
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ncc2c(N)nc(Cl)[nH+]c21",
        "std_free_energy": 2.0510928630828857,
        "relative_population": 0.4444399998044134
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]