[
  {
    "molid": "mol19533",
    "smiles": "Fc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -6.893476486206055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1",
        "std_free_energy": -1.250964879989624,
        "relative_population": 0.43687590987936586
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Fc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1",
        "std_free_energy": -0.15270200371742249,
        "relative_population": 0.1456761954699114
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Fc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": 0.027629628777503967,
        "relative_population": 0.12163864057223511
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Fc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -0.8610305190086365,
        "relative_population": 0.29580925407848757
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]