[
  {
    "molid": "mol17702",
    "smiles": "c1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1",
        "std_free_energy": -4.27400541305542,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CCC1",
        "std_free_energy": -4.429150581359863,
        "relative_population": 0.15018551302384178
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c(N2CCC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -4.430403232574463,
        "relative_population": 0.1503737609690394
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1c(N2CCC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -5.344949245452881,
        "relative_population": 0.3752790743774225
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CCC1",
        "std_free_energy": -5.198521614074707,
        "relative_population": 0.32416165162969623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]