[
  {
    "molid": "mol3000",
    "smiles": "O=C(O)c1ccc(NCc2cccc(Oc3ccccc3)c2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(NCc2cccc(Oc3ccccc3)c2)cn1",
        "std_free_energy": -5.606853485107422,
        "relative_population": 0.0867007497268854
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc(NCc2cccc(Oc3ccccc3)c2)c[nH+]1",
        "std_free_energy": -7.894404888153076,
        "relative_population": 0.8540706632036559
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc([NH2+]Cc2cccc(Oc3ccccc3)c2)cn1",
        "std_free_energy": -5.225795269012451,
        "relative_population": 0.059228587069458695
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(NCc2cccc(Oc3ccccc3)c2)cn1",
        "std_free_energy": -9.15604019165039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]