[
  {
    "molid": "mol17517",
    "smiles": "N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1ccc([O-])cc1",
        "std_free_energy": -2.856841802597046,
        "relative_population": 0.2714557670877718
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(O)cc1",
        "std_free_energy": -3.8440909385681152,
        "relative_population": 0.7285442329122281
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1ccc(O)cc1",
        "std_free_energy": -8.564262390136719,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]