[
  {
    "molid": "mol20054",
    "smiles": "c1cncc(C2CCCN2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc([C@H]2CCCN2)c1",
        "std_free_energy": -0.5416633486747742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cncc([C@H]2CCC[NH2+]2)c1",
        "std_free_energy": -9.727237701416016,
        "relative_population": 0.9932576326918414
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]