[
  {
    "molid": "mol26661",
    "smiles": "COc1ccc2c(N)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(N)c3ccccc3nc2c1",
        "std_free_energy": -3.1480345726013184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(N)c3ccccc3[nH+]c2c1",
        "std_free_energy": -11.293813705444336,
        "relative_population": 0.538107973842824
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c([NH3+])c3ccccc3nc2c1",
        "std_free_energy": -11.141085624694824,
        "relative_population": 0.46189202615717584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]