[
  {
    "molid": "mol7143",
    "smiles": "CNc1ncnc(NC)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(NC)c1[N+](=O)[O-]",
        "std_free_energy": -7.5471577644348145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(NC)c1[N+](=O)[O-]",
        "std_free_energy": 3.291186571121216,
        "relative_population": 0.5207180894252822
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc([NH2+]C)c1[N+](=O)[O-]",
        "std_free_energy": 3.3741064071655273,
        "relative_population": 0.47928191057471775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]