[
  {
    "molid": "mol19532",
    "smiles": "CCc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -5.312150001525879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1",
        "std_free_energy": -4.245699405670166,
        "relative_population": 0.19905077220998046
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -4.137275218963623,
        "relative_population": 0.17859769138975698
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -4.337525844573975,
        "relative_population": 0.21819439111476527
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1",
        "std_free_energy": -4.953943252563477,
        "relative_population": 0.40415714528549734
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]