[
  {
    "molid": "mol4430",
    "smiles": "COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N[C@H](C)CCCNC(C)C)c2ncccc2c1",
        "std_free_energy": -0.36903882026672363,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N[C@H](C)CCC[NH2+]C(C)C)c2ncccc2c1",
        "std_free_energy": -9.75135326385498,
        "relative_population": 0.9606217705812583
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]