[
  {
    "molid": "mol17889",
    "smiles": "CCCNC(=N)NC(=N)Nc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNC(=N)NC(=N)Nc1ccc(Cl)cc1",
        "std_free_energy": -0.3061254620552063,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1",
        "std_free_energy": -9.89600658416748,
        "relative_population": 0.583797381382905
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1",
        "std_free_energy": -9.557624816894531,
        "relative_population": 0.41620261861709484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.02,
        "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"
      }
    ]
  }
]