[
  {
    "molid": "mol16325",
    "smiles": "Cc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1",
        "std_free_energy": -4.819252014160156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nnc(C(C)C)n1C1CC[NH+](CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1",
        "std_free_energy": -7.965782642364502,
        "relative_population": 0.9823330417145838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]