[
  {
    "molid": "mol17921",
    "smiles": "Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1",
        "std_free_energy": -4.496840953826904,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1",
        "std_free_energy": -5.480243682861328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.355,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]