[
  {
    "molid": "mol19539",
    "smiles": "c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -4.585014343261719,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -5.260985374450684,
        "relative_population": 0.18078458321239016
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -6.260908126831055,
        "relative_population": 0.4913854875864119
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -4.826909065246582,
        "relative_population": 0.11712360911570603
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -5.414144515991211,
        "relative_population": 0.21070632008549173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]