[
  {
    "molid": "mol2613",
    "smiles": "Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)nn1",
        "std_free_energy": -6.745172023773193,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)n[nH+]1",
        "std_free_energy": -0.4248015284538269,
        "relative_population": 0.062142199819687494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn(C[C@H]2CN(c3ccc(-n4c[nH+]c(CO)c4)c(F)c3)C(=O)O2)nn1",
        "std_free_energy": -3.09704852104187,
        "relative_population": 0.899350015088635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]