[
  {
    "molid": "mol6404",
    "smiles": "CNc1ccc(Cl)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccc(Cl)cn1",
        "std_free_energy": -6.190658092498779,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccc(Cl)c[nH+]1",
        "std_free_energy": -2.5384557247161865,
        "relative_population": 0.6773257362355539
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccc(Cl)cn1",
        "std_free_energy": -1.7969467639923096,
        "relative_population": 0.3226742637644461
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]