[
  {
    "molid": "mol16412",
    "smiles": "CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -8.335822105407715,
        "relative_population": 0.9655876905821179
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -3.315480947494507,
        "relative_population": 0.0846963945525118
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -5.691683292388916,
        "relative_population": 0.9116675347485582
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -2.3358561992645264,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]