[
  {
    "molid": "mol32751",
    "smiles": "CN(C)CCCN=C(c1ccccc1)c1ccccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN=C(c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -2.392524480819702,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -8.277600288391113,
        "relative_population": 0.8701062344088039
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -6.375701904296875,
        "relative_population": 0.12989376559119625
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -1.38324773311615,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.46000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]