[
  {
    "molid": "mol16429",
    "smiles": "CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1([NH3+])CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -8.62925910949707,
        "relative_population": 0.9492802459138349
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -2.166039228439331,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]