[
  {
    "molid": "mol2451",
    "smiles": "C1=C(c2ccccc2)NCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=C(c2ccccc2)NCC1",
        "std_free_energy": -1.6963322162628174,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=C(c2ccccc2)[NH2+]CC1",
        "std_free_energy": -8.095422744750977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 6.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]