[
  {
    "molid": "mol16417",
    "smiles": "CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -8.113975524902344,
        "relative_population": 0.9628347282785169
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -3.376044511795044,
        "relative_population": 0.07661341623391935
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -5.863476753234863,
        "relative_population": 0.9216858598546183
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -3.323085308074951,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]