[
  {
    "molid": "mol2779",
    "smiles": "CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1",
        "std_free_energy": -7.564633369445801,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc(Nc2nc[nH+]c3c2c(-c2ccccc2)cn3-c2ccccc2)cc1",
        "std_free_energy": -0.6002755165100098,
        "relative_population": 0.4355151847654088
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc([NH2+]c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1",
        "std_free_energy": 0.004684329032897949,
        "relative_population": 0.2378332546871419
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1",
        "std_free_energy": -0.31263989210128784,
        "relative_population": 0.32665156054744926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]