[
  {
    "molid": "mol4045",
    "smiles": "CSc1ccnnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccnnc1",
        "std_free_energy": -6.298857688903809,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccn[nH+]c1",
        "std_free_energy": 1.7801815271377563,
        "relative_population": 0.5271355950942791
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc[nH+]nc1",
        "std_free_energy": 1.8888306617736816,
        "relative_population": 0.47286440490572085
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.24000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]