[
  {
    "molid": "mol27982",
    "smiles": "c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": -3.1933817863464355,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C(=[NH+]CCCN2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": -7.198723793029785,
        "relative_population": 0.755636906881353
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C(=NCCC[NH+]2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": -6.069818019866943,
        "relative_population": 0.24436309311864698
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C(=[NH+]CCC[NH+]2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": -3.0256481170654297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]