[
  {
    "molid": "mol7107",
    "smiles": "CSc1cc(N)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cc(N)ncn1",
        "std_free_energy": -7.039377212524414,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cc([NH3+])ncn1",
        "std_free_energy": 0.317995548248291,
        "relative_population": 0.16375294787877062
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc(N)nc[nH+]1",
        "std_free_energy": -0.49101322889328003,
        "relative_population": 0.3677368694729701
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1cc(N)[nH+]cn1",
        "std_free_energy": -0.7332034111022949,
        "relative_population": 0.4685101826482592
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]