[
  {
    "molid": "mol4958",
    "smiles": "CNc1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2c1cnn2C",
        "std_free_energy": -7.699005126953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2c1cnn2C",
        "std_free_energy": -1.1767265796661377,
        "relative_population": 0.32681953890767823
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2c1cnn2C",
        "std_free_energy": -0.8539811968803406,
        "relative_population": 0.23666905360988733
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2c1cnn2C",
        "std_free_energy": -1.1251791715621948,
        "relative_population": 0.3103996751245922
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncnc2c1c[nH+]n2C",
        "std_free_energy": -0.22448670864105225,
        "relative_population": 0.12611173235784226
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]