[
  {
    "molid": "mol6498",
    "smiles": "OCCNCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNCc1ccccn1",
        "std_free_energy": -4.246986389160156,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH2+]Cc1ccccn1",
        "std_free_energy": -8.827893257141113,
        "relative_population": 0.9583414824992785
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC[NH2+]Cc1cccc[nH+]1",
        "std_free_energy": -0.4893726110458374,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]