[
  {
    "molid": "mol20924",
    "smiles": "N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1",
        "std_free_energy": -6.3964972496032715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CCC(=O)N1CCC[C@@H](n2nnc3c[nH+]c4[nH]ccc4c32)C1",
        "std_free_energy": 1.6643154621124268,
        "relative_population": 0.5118924910347135
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CCC(=O)N1CCC[C@@H](n2n[nH+]c3cnc4[nH]ccc4c32)C1",
        "std_free_energy": 2.3256003856658936,
        "relative_population": 0.2642325802204321
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#CCC(=O)N1CCC[C@@H](n2[nH+]nc3cnc4[nH]ccc4c32)C1",
        "std_free_energy": 2.491342544555664,
        "relative_population": 0.2238749287448544
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]