[
  {
    "molid": "mol17893",
    "smiles": "N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(NCCCCCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1",
        "std_free_energy": -9.325590133666992,
        "relative_population": 0.4130812558910081
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(NCCCCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1",
        "std_free_energy": -9.67683219909668,
        "relative_population": 0.5869187441089919
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N=C(NCCCCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1",
        "std_free_energy": -11.363815307617188,
        "relative_population": 0.300562806438261
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "N=C(NCCCCCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1",
        "std_free_energy": -10.751144409179688,
        "relative_population": 0.16287545681681567
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "N=C(NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1",
        "std_free_energy": -11.901507377624512,
        "relative_population": 0.5145788548752669
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.78,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]