[
  {
    "molid": "mol19535",
    "smiles": "Nc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -5.042056083679199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -3.657402515411377,
        "relative_population": 0.149508735336391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -4.223710060119629,
        "relative_population": 0.2633969911638421
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -3.9158108234405518,
        "relative_population": 0.1935939897143504
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -3.7312636375427246,
        "relative_population": 0.16096966701469845
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -4.099069595336914,
        "relative_population": 0.23253061677071815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]