[
  {
    "molid": "mol2848",
    "smiles": "COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1",
        "std_free_energy": -7.386039733886719,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc3c(-c4cccc5ncccc45)c[nH+]n3c2)cc1",
        "std_free_energy": -0.8785839080810547,
        "relative_population": 0.18503270776577466
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2c[nH+]c3c(-c4cccc5ncccc45)cnn3c2)cc1",
        "std_free_energy": -1.1751720905303955,
        "relative_population": 0.24891731937840353
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc3c(-c4cccc5[nH+]cccc45)cnn3c2)cc1",
        "std_free_energy": -1.9967336654663086,
        "relative_population": 0.5660499728558218
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]