[
  {
    "molid": "mol29670",
    "smiles": "O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1",
        "std_free_energy": -6.492447853088379,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=[NH+]1",
        "std_free_energy": -0.35815438628196716,
        "relative_population": 0.9842335386107013
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CN2Cc3c(ccc(Cl)c3Cl)[N-]C2=N1",
        "std_free_energy": -1.2623826265335083,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]