[
  {
    "molid": "mol16425",
    "smiles": "CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -8.491369247436523,
        "relative_population": 0.9745879710489501
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -4.36214017868042,
        "relative_population": 0.1366560954290208
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -6.201343059539795,
        "relative_population": 0.859774717364945
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -2.9087729454040527,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]