[
  {
    "molid": "mol16411",
    "smiles": "CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -8.359221458435059,
        "relative_population": 0.9691020152148737
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -6.229136943817139,
        "relative_population": 0.8829416662786699
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -4.190479278564453,
        "relative_population": 0.11496198058170218
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -3.3251309394836426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]