[
  {
    "molid": "mol16408",
    "smiles": "CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C",
        "std_free_energy": -8.344154357910156,
        "relative_population": 0.9607768729807293
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C",
        "std_free_energy": -6.041452407836914,
        "relative_population": 0.9079480700568593
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN[C@H]1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C",
        "std_free_energy": -3.7011241912841797,
        "relative_population": 0.08743179195329867
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C",
        "std_free_energy": -2.643383264541626,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]