[
  {
    "molid": "mol16431",
    "smiles": "CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C",
        "std_free_energy": -8.793534278869629,
        "relative_population": 0.9739649363087391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C",
        "std_free_energy": -6.154300689697266,
        "relative_population": 0.8690142993674621
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN[C@H]1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C",
        "std_free_energy": -4.239935874938965,
        "relative_population": 0.12812351573778874
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C",
        "std_free_energy": -2.4747917652130127,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]