[
  {
    "molid": "mol26631",
    "smiles": "Nc1ccc2cc3c(N)cccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3c(N)cccc3nc2c1",
        "std_free_energy": -5.294361114501953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2nc3cc([NH3+])ccc3cc12",
        "std_free_energy": -9.860054016113281,
        "relative_population": 0.1358198015149306
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2cc3c(N)cccc3[nH+]c2c1",
        "std_free_energy": -11.374382019042969,
        "relative_population": 0.6174863859601782
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2cc3c([NH3+])cccc3nc2c1",
        "std_free_energy": -10.456872940063477,
        "relative_population": 0.24669381252489125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]