[
  {
    "molid": "mol25511",
    "smiles": "Nc1c(CO)nnn1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(CO)nnn1Cc1ccccc1",
        "std_free_energy": -7.421487808227539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c(CO)[nH+]nn1Cc1ccccc1",
        "std_free_energy": 3.9405829906463623,
        "relative_population": 0.28747070340453845
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1c(CO)nnn1Cc1ccccc1",
        "std_free_energy": 4.752926826477051,
        "relative_population": 0.12758427389939692
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1c(CO)n[nH+]n1Cc1ccccc1",
        "std_free_energy": 3.240692615509033,
        "relative_population": 0.5788314495029577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]