[
  {
    "molid": "mol4928",
    "smiles": "Cc1nc(N)c2cnn(-c3ccccc3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c2cnn(-c3ccccc3)c2n1",
        "std_free_energy": -7.758835792541504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1",
        "std_free_energy": -1.8169000148773193,
        "relative_population": 0.3006045405467749
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1",
        "std_free_energy": -1.2880215644836426,
        "relative_population": 0.17713588178656414
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1",
        "std_free_energy": -1.0112640857696533,
        "relative_population": 0.13431122116848013
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1",
        "std_free_energy": -2.071976661682129,
        "relative_population": 0.3879483564981808
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]