[
  {
    "molid": "mol316",
    "smiles": "FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1",
        "std_free_energy": -6.014139175415039,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(Cc2ccccc2)CC1",
        "std_free_energy": -7.597853660583496,
        "relative_population": 0.9903848825343478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]