[
  {
    "molid": "mol17925",
    "smiles": "Fc1cccc(F)c1N=C1NCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1cccc(F)c1N=C1NCCN1",
        "std_free_energy": -4.479465961456299,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1cccc(F)c1[NH+]=C1NCCN1",
        "std_free_energy": -6.647318363189697,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]