[
  {
    "molid": "mol20332",
    "smiles": "Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1",
        "std_free_energy": -7.88178014755249,
        "relative_population": 0.8846827436492996
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1",
        "std_free_energy": -5.154555797576904,
        "relative_population": 0.057858753099319045
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1",
        "std_free_energy": -5.435345649719238,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.767,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]