[
  {
    "molid": "mol20923",
    "smiles": "N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1",
        "std_free_energy": -6.045166969299316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CCC(=O)N1CCC[C@@H](n2cnc3c[nH+]c4[nH]ccc4c32)C1",
        "std_free_energy": -0.9388384819030762,
        "relative_population": 0.4783314076379327
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CCC(=O)N1CCC[C@@H](n2c[nH+]c3cnc4[nH]ccc4c32)C1",
        "std_free_energy": -1.0255671739578247,
        "relative_population": 0.5216685923620673
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]