[
  {
    "molid": "mol17987",
    "smiles": "c1ccc2c(c1)CCc1nc3c(ccn4ccnc34)cc1-2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CCc1[nH+]c3c(ccn4ccnc34)cc1-2",
        "std_free_energy": -2.0593230724334717,
        "relative_population": 0.2953408033130413
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CCc1nc3c(ccn4cc[nH+]c34)cc1-2",
        "std_free_energy": -2.9289073944091797,
        "relative_population": 0.7046591966869586
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc2c(c1)CCc1[nH+]c3c(ccn4cc[nH+]c34)cc1-2",
        "std_free_energy": 9.074189186096191,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]