[
  {
    "molid": "mol1312",
    "smiles": "C1=C(Cc2ccccc2)NCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=C(Cc2ccccc2)NCC1",
        "std_free_energy": -1.1566441059112549,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=C(Cc2ccccc2)[NH2+]CC1",
        "std_free_energy": 1.0338435173034668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]