[
  {
    "molid": "mol29951",
    "smiles": "CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "std_free_energy": -8.137803077697754,
        "relative_population": 0.9450798874664817
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1",
        "std_free_energy": -2.151632785797119,
        "relative_population": 0.08478957080924696
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CN1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
        "std_free_energy": -4.485551834106445,
        "relative_population": 0.8748842551714435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]