[
  {
    "molid": "mol3034",
    "smiles": "c1ccc(-c2nc3n(c2-c2ccccc2)CCS3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nc3n(c2-c2ccccc2)CCS3)cc1",
        "std_free_energy": -6.2932329177856445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH+]c3n(c2-c2ccccc2)CCS3)cc1",
        "std_free_energy": -0.398551344871521,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]