[
  {
    "molid": "mol29743",
    "smiles": "Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
        "std_free_energy": -2.5823895931243896,
        "relative_population": 0.18032398007931053
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1",
        "std_free_energy": -4.09029483795166,
        "relative_population": 0.814570000441535
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH+](CC2=NCCN2)c2cccc(O)c2)cc1",
        "std_free_energy": -8.093941688537598,
        "relative_population": 0.13418661415195693
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(N(CC2=[NH+]CCN2)c2cccc(O)c2)cc1",
        "std_free_energy": -9.958375930786133,
        "relative_population": 0.8658102002999662
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]