[
  {
    "molid": "mol3033",
    "smiles": "c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1",
        "std_free_energy": -7.445971488952637,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH+]c3c(-c4ccnc5ccccc45)cnn3c2)cc1",
        "std_free_energy": -1.406078577041626,
        "relative_population": 0.2797771172617065
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2cnc3c(-c4ccnc5ccccc45)c[nH+]n3c2)cc1",
        "std_free_energy": -1.126387119293213,
        "relative_population": 0.2115162480902223
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2cnc3c(-c4cc[nH+]c5ccccc45)cnn3c2)cc1",
        "std_free_energy": -2.0039567947387695,
        "relative_population": 0.5087066346480713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]