[
  {
    "molid": "mol24754",
    "smiles": "CN(N)C(=O)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(N)C(=O)c1ccncc1",
        "std_free_energy": -7.208430290222168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(N)C(=O)c1cc[nH+]cc1",
        "std_free_energy": -0.28102588653564453,
        "relative_population": 0.6206084975676404
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN([NH3+])C(=O)c1ccncc1",
        "std_free_energy": 0.21110589802265167,
        "relative_population": 0.37939150243235953
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN([NH3+])C(=O)c1cc[nH+]cc1",
        "std_free_energy": 10.742905616760254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.03,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]