[
  {
    "molid": "mol15085",
    "smiles": "Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1",
        "std_free_energy": -2.813981056213379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(Cl)c1C(=NCCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -8.27545166015625,
        "relative_population": 0.9119015153288071
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(Cl)c1C(=[NH+]CCCN(C)C)c1ccccc1",
        "std_free_energy": -5.938374996185303,
        "relative_population": 0.08809848467119291
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc(Cl)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -0.6428241729736328,
        "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": 3.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.25999999046326,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]