[
  {
    "molid": "mol8806",
    "smiles": "NNCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNCc1ccccc1",
        "std_free_energy": -4.3939595222473145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]NCc1ccccc1",
        "std_free_energy": -4.188863277435303,
        "relative_population": 0.48438091792767773
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]Cc1ccccc1",
        "std_free_energy": -4.251359939575195,
        "relative_population": 0.5156190820723223
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.82999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.665,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]