[
  {
    "molid": "mol17890",
    "smiles": "CCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1",
        "std_free_energy": -0.26049408316612244,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1",
        "std_free_energy": -9.654912948608398,
        "relative_population": 0.42000219132865796
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1",
        "std_free_energy": -9.977677345275879,
        "relative_population": 0.5799978086713421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]