[
  {
    "molid": "mol15083",
    "smiles": "Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1",
        "std_free_energy": -2.674208402633667,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -8.10242748260498,
        "relative_population": 0.8366901263730494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1",
        "std_free_energy": -6.468623161315918,
        "relative_population": 0.16330987362695054
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc(C)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -2.277029037475586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.82999992370605,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]