[
  {
    "molid": "mol19538",
    "smiles": "Fc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -6.855772018432617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -0.39422371983528137,
        "relative_population": 0.101040912317154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Fc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -0.2345964014530182,
        "relative_population": 0.08613348024643695
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Fc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -2.181955575942993,
        "relative_population": 0.6038086622394924
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Fc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -1.1211135387420654,
        "relative_population": 0.20901694519691671
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]