[
  {
    "molid": "mol19261",
    "smiles": "CN1CCN(c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN(c2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc23)CC1",
        "std_free_energy": -6.332535266876221,
        "relative_population": 0.12829642063683638
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1",
        "std_free_energy": -7.733891487121582,
        "relative_population": 0.5209737169093207
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC[NH+](c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1",
        "std_free_energy": -7.338208198547363,
        "relative_population": 0.35072986245384286
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc23)CC1",
        "std_free_energy": -5.3068671226501465,
        "relative_population": 0.8525160233930335
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1",
        "std_free_energy": -3.5523788928985596,
        "relative_population": 0.14748165202600746
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]