[
  {
    "molid": "mol15333",
    "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1",
        "std_free_energy": -2.456264019012451,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1",
        "std_free_energy": -6.837368011474609,
        "relative_population": 0.23418782025513388
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1",
        "std_free_energy": -8.022181510925293,
        "relative_population": 0.7658121797448662
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccc2ccccc2c1",
        "std_free_energy": -3.039463996887207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]