[
  {
    "molid": "mol19254",
    "smiles": "Nc1ncc2n1CC(Cc1cccc3c1OCO3)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2n1C[C@@H](Cc1cccc3c1OCO3)CC2",
        "std_free_energy": -3.697791576385498,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2n1C[C@@H](Cc1cccc3c1OCO3)CC2",
        "std_free_energy": -5.535882472991943,
        "relative_population": 0.1424683659726582
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cc2n1C[C@@H](Cc1cccc3c1OCO3)CC2",
        "std_free_energy": -7.330820560455322,
        "relative_population": 0.8575316340273419
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]