[
  {
    "molid": "mol15608",
    "smiles": "Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C",
        "std_free_energy": -2.4386026859283447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C",
        "std_free_energy": -6.600119113922119,
        "relative_population": 0.21949406456031428
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C",
        "std_free_energy": -7.868736267089844,
        "relative_population": 0.7805059354396858
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1C",
        "std_free_energy": -4.5417561531066895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.17999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]