[
  {
    "molid": "mol15379",
    "smiles": "Cc1ccccc1C(=NCCN(C)C)c1ccccc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1C(=NCCN(C)C)c1ccccc1C",
        "std_free_energy": -3.6309516429901123,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C",
        "std_free_energy": -8.445906639099121,
        "relative_population": 0.8913538073800543
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C",
        "std_free_energy": -6.341261863708496,
        "relative_population": 0.10864619261994578
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1C",
        "std_free_energy": 0.4832770824432373,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8199999332428,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]