[
  {
    "molid": "mol17653",
    "smiles": "O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -10.772547721862793,
        "relative_population": 0.6884615199473644
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.97845458984375,
        "relative_population": 0.31117837315814006
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -5.010379791259766,
        "relative_population": 0.7542986636261217
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.8887081146240234,
        "relative_population": 0.24570133637106972
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -6.2287797927856445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]