[
  {
    "molid": "SM16",
    "smiles": "O=C(Nc1ccncc1)c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccncc1)c1c(Cl)cccc1Cl",
        "std_free_energy": -5.55300235748291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cc[nH+]cc1)c1c(Cl)cccc1Cl",
        "std_free_energy": -2.7937257289886475,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL6"
      },
      {
        "pka_value": 5.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]