[
  {
    "molid": "mol8145",
    "smiles": "OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1",
        "std_free_energy": -7.109203338623047,
        "relative_population": 0.9999646067970619
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH+]1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1",
        "std_free_energy": 7.027225494384766,
        "relative_population": 0.17026995610581055
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCN1c2[nH+]c(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1",
        "std_free_energy": 5.592360973358154,
        "relative_population": 0.7149765004621934
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "OCCN1c2nc(O)[nH+]c(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1",
        "std_free_energy": 7.686784744262695,
        "relative_population": 0.08804305047197945
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1nc(O)nc2c1N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO",
        "std_free_energy": -2.464026927947998,
        "relative_population": 0.43220687781509687
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1nc(O)c2c(n1)N(CCO)[C@@H](c1ccccc1)C(c1ccccc1)=N2",
        "std_free_energy": -2.7367215156555176,
        "relative_population": 0.567703312526632
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]