[
  {
    "molid": "mol8865",
    "smiles": "CN(N)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(N)c1ccccc1",
        "std_free_energy": -5.560314178466797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN([NH3+])c1ccccc1",
        "std_free_energy": -2.4747660160064697,
        "relative_population": 0.6078902833543689
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](N)c1ccccc1",
        "std_free_energy": -2.03631329536438,
        "relative_population": 0.39210971664563116
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]([NH3+])c1ccccc1",
        "std_free_energy": 6.950065612792969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]