[
  {
    "molid": "mol17952",
    "smiles": "CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1",
        "std_free_energy": -5.833387851715088,
        "relative_population": 0.7312358186945118
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+]1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1",
        "std_free_energy": -4.82047176361084,
        "relative_population": 0.2655544533498998
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1",
        "std_free_energy": -7.641448020935059,
        "relative_population": 0.9726910444998111
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](c2nc3c(O)c4ccccc4nc3s2)CC1",
        "std_free_energy": 4.801039218902588,
        "relative_population": 0.8500163902257014
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2[nH+]c3c(O)c4ccccc4nc3s2)CC1",
        "std_free_energy": 7.381178379058838,
        "relative_population": 0.06440018280934323
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1",
        "std_free_energy": 0.2934648394584656,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]