[
  {
    "molid": "mol15334",
    "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12",
        "std_free_energy": -2.53289794921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc2ccccc12",
        "std_free_energy": -8.069355964660645,
        "relative_population": 0.8305963998537065
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc2ccccc12",
        "std_free_energy": -6.479496002197266,
        "relative_population": 0.16940360014629358
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1cccc2ccccc12",
        "std_free_energy": -2.4420204162597656,
        "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": 4.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]