[
  {
    "molid": "mol32606",
    "smiles": "O=C1NC(Cc2cnc[nH]2)C(=O)NC1Cc1cnc[nH]1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1",
        "std_free_energy": -6.022610664367676,
        "relative_population": 0.9797141494147437
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1",
        "std_free_energy": -3.4077675342559814,
        "relative_population": 0.9986146122336651
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0500002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]